<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102965</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7424"
                        y3="0.3057"
                        z3="-0.8799"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8753"
                        y3="0.9232"
                        z3="-0.3047"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6707"
                        y3="-0.4210"
                        z3="-0.2521"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6575"
                        y3="0.2028"
                        z3="-0.6684"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9371"
                        y3="-0.2547"
                        z3="1.2356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8350"
                        y3="-0.4631"
                        z3="0.0476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.4452"
                        y3="-0.1786"
                        z3="1.3093"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1958"
                        y3="0.1773"
                        z3="-0.2832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7403"
                        y3="-1.8821"
                        z3="-0.7024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7983"
                        y3="0.4244"
                        z3="-0.0173"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1666"
                        y3="1.6673"
                        z3="0.0665"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.3545"
                        y3="-0.5013"
                        z3="0.4489"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.6115"
                        y3="1.2753"
                        z3="-0.4485"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7867"
                        y3="0.1331"
                        z3="-1.7561"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5283"
                        y3="-1.0581"
                        z3="1.8560"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5243"
                        y3="0.6938"
                        z3="1.6034"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.8935"
                        y3="-1.5214"
                        z3="-0.2300"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.6917"
                        y3="-0.4299"
                        z3="1.1340"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9013"
                        y3="-1.1694"
                        z3="1.3869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7737"
                        y3="0.4615"
                        z3="2.1315"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3774"
                        y3="0.0807"
                        z3="-1.3611"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.7534"
                        y3="-2.2838"
                        z3="-0.5845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0620"
                        y3="-2.5294"
                        z3="-0.1391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5056"
                        y3="-1.9720"
                        z3="-1.7693"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5228"
                        y3="2.2323"
                        z3="-0.6139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8224"
                        y3="1.8333"
                        z3="1.0929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1680"
                        y3="2.1036"
                        z3="-0.0235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2429"
                        y3="-0.4138"
                        z3="1.5349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3126"
                        y3="-0.0519"
                        z3="0.1676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.3977"
                        y3="-1.5663"
                        z3="0.1979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/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-3607.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=000102965.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 10 10 4 5 9 6 13 14 7 15 16 8 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.439 1.3686 1.2212 1.5253 1.5205 1.5305 1.5306 1.0958 1.0976 1.5118 1.0943 1.0979 1.5399 1.0957 1.0963 1.4994 1.0935 1.0925 1.5308 1.5294 1.0974 1.0962 1.0938 1.0961 1.0939 1.0952 1.096 1.0952 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 12 3 3 3 22 22 23 1 1 2 8 8 8 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 4 5 9 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 2 7 7 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.0847 108.8389 103.9542 108.6553 112.017 110.4703 112.6015 111.365 107.9962 110.3045 111.3613 110.2069 105.4248 103.1782 114.14 110.8793 112.4561 108.3762 107.6913 113.4796 110.0468 110.4775 107.4623 108.4085 106.6964 102.2413 111.958 111.4761 109.2054 111.0636 110.6121 109.8076 112.4667 108.7018 109.6933 108.2547 107.8041 111.1136 112.6584 110.7898 107.5101 105.8146 108.66 124.5766 109.9424 125.4629 111.8313 111.5687 110.5661 108.6422 106.3224 107.6836 111.2235 110.9666 110.5914 108.1255 107.9995 107.8033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">10 10 10 3 3 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 5 9 2 7 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 11 12 21 11 12 21 11 12 21 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">141.6906 22.1578 -97.965 175.4488 -3.0708 -175.8847 -53.3152 61.417 -61.5036 61.0659 175.7981 64.8981 -172.5324 -57.8002 -31.9204 -154.2532 83.9192 -149.2674 88.3997 -33.4279 85.4963 -36.8366 -158.6642 49.7111 170.4214 -67.617 169.0395 -70.2501 51.7114 -64.886 55.8243 177.7859 177.0726 -62.4782 55.0849 56.4604 176.9095 -65.5274 -60.173 60.2762 177.8392 29.4254 -87.3447 148.1477 152.8795 36.1093 -88.3982 -88.1872 155.0427 30.5351 -57.2913 -179.7396 60.9653 -179.1911 58.3606 -60.9344 65.8404 -56.6079 -175.903 -17.3163 164.1803 101.4184 -77.085 -136.3298 45.1667 70.0715 -51.842 -171.6557 -165.8503 72.2362 -47.5775 -48.4616 -170.3751 69.8112 61.7167 -177.8716 -58.2847 -60.796 59.6157 179.2027 -178.4661 -58.0544 61.5326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5542 LenP2D= 18909.</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= 156 RedAO= T EigKep= 1.90D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 9 out of a maximum of 180</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00114 0.00278 0.00347 0.00361 0.00376 0.00439 0.00679 0.01101 0.02509 0.03455 0.03515 0.03532 0.03592 0.03780 0.04716 0.04743 0.04867 0.04965 0.05040 0.05347 0.05409 0.05476 0.05529 0.05556 0.05578 0.05600 0.05730 0.06309 0.07113 0.08466 0.08563 0.08641 0.08812 0.09494 0.10781 0.12285 0.12336 0.14268 0.15796 0.15946 0.15965 0.16000 0.16009 0.16015 0.16029 0.16062 0.16138 0.17084 0.17597 0.18046 0.22233 0.23188 0.23991 0.24739 0.26660 0.28744 0.29151 0.29344 0.29759 0.29913 0.30351 0.30419 0.31550 0.33833 0.33948 0.33983 0.33992 0.34115 0.34120 0.34158 0.34182 0.34203 0.34225 0.34237 0.34299 0.34308 0.34349 0.34456 0.34475 0.34528 0.35273 0.36064 0.46530 0.95525</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.62257952D-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">0.00163446 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000092 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.87992 2.66283 2.34729 2.91142 2.94910 2.90750 2.92252 2.09068 2.09331 2.91640 2.08288 2.08815 2.93671 2.09516 2.09839 2.90053 2.08989 2.08096 2.92535 2.92401 2.10012 2.08784 2.08696 2.08537 2.08761 2.09352 2.08946 2.09294 2.08941 2.09058 1.93020 1.83956 1.80297 1.85906 1.98792 1.98361 1.97054 1.99203 1.87473 1.89630 1.92302 1.90971 1.86341 1.82024 1.94785 1.91259 1.97414 1.92185 1.88654 1.98697 1.91058 1.92194 1.88754 1.89207 1.86020 1.82294 1.96352 1.99639 1.88787 1.91747 1.87304 1.96101 1.92215 1.87929 1.92667 1.88628 1.88597 1.93942 1.93456 1.92269 1.88569 1.88480 1.89519 2.13336 1.90590 2.24392 1.95931 1.92974 1.93262 1.88490 1.87525 1.87909 1.93226 1.94065 1.94419 1.87914 1.88159 1.88342 2.42503 0.33417 -1.74554 3.09639 -0.04293 -3.08253 -0.94519 1.06449 -1.11859 1.01875 3.02843 1.17142 -2.97442 -0.96474 -0.48401 -2.62111 1.57301 -2.46984 1.67624 -0.41282 1.51695 -0.62015 -2.70921 1.08209 -3.10402 -1.00603 3.09985 -1.08625 1.01173 -0.88480 1.21228 -2.97292 3.11414 -1.05441 0.98522 1.00341 3.11805 -1.12551 -1.04024 1.07440 3.11402 0.46388 -1.57954 2.56061 2.58364 0.54022 -1.60282 -1.58676 2.65300 0.50996 -1.14559 2.98203 0.92950 3.01016 0.85460 -1.19793 0.99975 -1.15582 3.07483 -0.27119 2.87285 1.82375 -1.31539 -2.42003 0.72401 1.06803 -1.03812 -3.11932 -3.06212 1.11492 -0.96628 -1.00296 -3.10911 1.09288 1.08305 -3.11202 -1.01049 -1.09239 0.99573 3.09725 3.13144 -1.06362 1.03790</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00003 0.00007 0.00001 0.00000 0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00005 0.00005 0.00009 0.00001 0.00015 0.00005 0.00003 -0.00003 -0.00003 -0.00009 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00017 0.00002 0.00001 0.00001 0.00004 0.00003 -0.00008 0.00002 -0.00003 0.00000 0.00002 -0.00005 0.00004 -0.00001 -0.00001 0.00000 -0.00011 -0.00001 0.00010 0.00006 0.00003 -0.00008 0.00003 0.00003 -0.00012 -0.00004 0.00003 0.00007 -0.00002 -0.00007 -0.00007 -0.00009 0.00003 0.00021 -0.00007 0.00005 -0.00007 0.00013 -0.00002 -0.00001 0.00005 -0.00004 0.00013 0.00003 -0.00013 -0.00004 -0.00003 -0.00011 -0.00008 0.00017 0.00005 0.00000 -0.00013 -0.00013 0.00003 0.00009 0.00017 -0.00001 -0.00004 -0.00005 0.00009 -0.00003 0.00003 0.00003 -0.00013 0.00010 -0.00001 -0.00007 0.00009 -0.00004 -0.00004 0.00003 0.00003 0.00014 0.00012 0.00017 -0.00025 -0.00013 -0.00067 -0.00069 -0.00065 -0.00072 -0.00073 -0.00070 -0.00075 -0.00076 -0.00072 -0.00008 0.00009 -0.00009 0.00003 0.00019 0.00002 0.00000 0.00016 -0.00001 0.00007 0.00001 -0.00007 0.00002 -0.00004 -0.00012 0.00007 0.00000 -0.00008 -0.00098 -0.00082 -0.00085 -0.00101 -0.00085 -0.00088 -0.00109 -0.00093 -0.00096 0.00001 -0.00004 -0.00004 -0.00015 -0.00019 -0.00020 0.00009 0.00004 0.00004 -0.00040 -0.00051 -0.00040 -0.00051 -0.00063 -0.00052 -0.00055 -0.00067 -0.00056 0.00006 0.00019 0.00005 0.00018 -0.00005 0.00007 -0.00071 -0.00054 -0.00057 -0.00074 -0.00058 -0.00061 -0.00062 -0.00045 -0.00048 -0.00038 -0.00042 -0.00035 -0.00038 -0.00042 -0.00035 -0.00054 -0.00058 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00016 0.00007 -0.00005 -0.00001 0.00008 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00008 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00008 -0.00001 0.00003 0.00002 0.00011 -0.00009 0.00005 0.00002 -0.00006 -0.00011 0.00011 -0.00001 -0.00001 -0.00002 -0.00012 -0.00002 0.00010 0.00006 0.00001 -0.00005 0.00000 -0.00006 0.00010 0.00000 -0.00002 0.00005 0.00009 -0.00008 -0.00004 -0.00002 0.00001 0.00006 0.00005 -0.00006 -0.00008 0.00001 0.00001 -0.00007 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00009 -0.00001 0.00002 0.00002 0.00013 0.00014 0.00023 -0.00007 -0.00015 0.00010 0.00000 -0.00003 0.00005 -0.00005 -0.00008 0.00005 -0.00005 -0.00008 -0.00008 -0.00004 -0.00003 0.00001 0.00004 0.00006 -0.00009 -0.00005 -0.00003 -0.00065 -0.00065 -0.00069 -0.00066 -0.00066 -0.00070 -0.00061 -0.00061 -0.00064 -0.00050 -0.00061 -0.00064 -0.00048 -0.00059 -0.00062 -0.00046 -0.00057 -0.00061 -0.00001 0.00007 -0.00001 -0.00005 0.00003 -0.00006 0.00009 0.00017 0.00008 -0.00050 -0.00048 -0.00056 -0.00040 -0.00037 -0.00045 -0.00042 -0.00040 -0.00047 0.00009 0.00000 0.00010 0.00001 0.00001 -0.00008 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00006 -0.00004 -0.00005 -0.00020 -0.00017 -0.00017 -0.00022 -0.00018 -0.00018 -0.00010 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00011 0.00012 0.00004 -0.00001 0.00023 0.00010 0.00004 -0.00003 -0.00002 -0.00011 -0.00004 -0.00004 0.00007 -0.00005 0.00006 0.00016 0.00002 0.00002 -0.00012 0.00004 0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00002 -0.00019 -0.00003 0.00014 0.00009 0.00014 -0.00017 0.00008 0.00005 -0.00018 -0.00015 0.00014 0.00006 -0.00003 -0.00010 -0.00019 -0.00010 0.00013 0.00027 -0.00006 0.00000 -0.00007 0.00007 0.00008 -0.00001 0.00004 0.00001 0.00022 -0.00005 -0.00016 -0.00006 -0.00002 -0.00005 -0.00003 0.00011 -0.00002 0.00001 -0.00012 -0.00019 0.00006 0.00012 0.00017 -0.00003 -0.00005 -0.00006 0.00010 -0.00007 0.00002 0.00004 -0.00012 0.00013 0.00000 -0.00006 0.00014 -0.00013 -0.00005 0.00005 0.00005 0.00026 0.00026 0.00040 -0.00032 -0.00028 -0.00058 -0.00068 -0.00068 -0.00068 -0.00078 -0.00078 -0.00070 -0.00081 -0.00080 -0.00016 0.00004 -0.00012 0.00004 0.00024 0.00008 -0.00009 0.00011 -0.00005 -0.00058 -0.00064 -0.00076 -0.00064 -0.00070 -0.00082 -0.00054 -0.00060 -0.00072 -0.00148 -0.00143 -0.00149 -0.00149 -0.00144 -0.00150 -0.00155 -0.00150 -0.00156 0.00000 0.00003 -0.00006 -0.00020 -0.00017 -0.00026 0.00017 0.00021 0.00012 -0.00090 -0.00099 -0.00096 -0.00091 -0.00100 -0.00097 -0.00097 -0.00106 -0.00103 0.00015 0.00019 0.00015 0.00019 -0.00004 -0.00001 -0.00074 -0.00056 -0.00059 -0.00074 -0.00056 -0.00059 -0.00067 -0.00049 -0.00053 -0.00058 -0.00059 -0.00051 -0.00059 -0.00060 -0.00053 -0.00063 -0.00064 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.87981 2.66295 2.34733 2.91141 2.94933 2.90760 2.92256 2.09065 2.09329 2.91630 2.08285 2.08811 2.93678 2.09512 2.09845 2.90069 2.08991 2.08098 2.92523 2.92405 2.10014 2.08778 2.08696 2.08534 2.08762 2.09355 2.08942 2.09297 2.08941 2.09054 1.93022 1.83937 1.80295 1.85919 1.98801 1.98375 1.97037 1.99211 1.87478 1.89612 1.92287 1.90985 1.86347 1.82021 1.94775 1.91241 1.97404 1.92198 1.88682 1.98691 1.91057 1.92187 1.88761 1.89215 1.86018 1.82298 1.96353 1.99661 1.88782 1.91730 1.87297 1.96099 1.92210 1.87926 1.92678 1.88625 1.88598 1.93930 1.93437 1.92275 1.88581 1.88498 1.89516 2.13332 1.90584 2.24402 1.95924 1.92976 1.93266 1.88478 1.87538 1.87909 1.93221 1.94079 1.94407 1.87909 1.88164 1.88346 2.42529 0.33443 -1.74513 3.09608 -0.04322 -3.08311 -0.94587 1.06381 -1.11927 1.01797 3.02765 1.17072 -2.97522 -0.96554 -0.48417 -2.62107 1.57290 -2.46981 1.67648 -0.41274 1.51686 -0.62004 -2.70926 1.08151 -3.10465 -1.00679 3.09921 -1.08695 1.01091 -0.88534 1.21168 -2.97364 3.11266 -1.05584 0.98373 1.00192 3.11661 -1.12701 -1.04179 1.07289 3.11246 0.46388 -1.57950 2.56055 2.58344 0.54006 -1.60308 -1.58659 2.65321 0.51007 -1.14649 2.98104 0.92853 3.00926 0.85360 -1.19890 0.99878 -1.15688 3.07380 -0.27104 2.87304 1.82391 -1.31520 -2.42007 0.72401 1.06729 -1.03868 -3.11991 -3.06286 1.11436 -0.96687 -1.00364 -3.10960 1.09235 1.08247 -3.11260 -1.01101 -1.09298 0.99513 3.09672 3.13081 -1.06426 1.03733</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000066 0.000011 0.007443 0.001635</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.000414e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 10 10 4 5 9 6 13 14 7 15 16 8 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.524 1.4091 1.2421 1.5407 1.5606 1.5386 1.5465 1.1063 1.1077 1.5433 1.1022 1.105 1.554 1.1087 1.1104 1.5349 1.1059 1.1012 1.548 1.5473 1.1113 1.1048 1.1044 1.1035 1.1047 1.1078 1.1057 1.1075 1.1057 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 1 1 1 4 4 5 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 10 10 19 6 6 6 11 11 12 3 3 3 22 22 23 1 1 2 8 8 8 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 4 5 9 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 2 7 7 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.5924 105.399 103.3027 106.516 113.8997 113.6522 112.9035 114.1349 107.4142 108.65 110.1809 109.4184 106.7657 104.2921 111.6036 109.5835 113.1099 110.1141 108.0911 113.8449 109.4681 110.119 108.1479 108.4078 106.5813 104.447 112.5014 114.3849 108.1672 109.8628 107.3172 112.3576 110.1309 107.6756 110.39 108.0757 108.058 111.1205 110.8424 110.1618 108.042 107.9912 108.5865 122.2327 109.2001 128.5671 112.26 110.566 110.7308 107.9967 107.4439 107.6638 110.7106 111.1911 111.3941 107.6668 107.8071 107.9118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 10 10 3 3 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 5 5 5 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">3 3 3 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 5 9 2 7 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 22 23 24 22 23 24 22 23 24 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 11 12 21 11 12 21 11 12 21 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">138.9439 19.1468 -100.0118 177.4103 -2.46 -176.6162 -54.1554 60.9908 -64.0906 58.3703 173.5165 67.1177 -170.4215 -55.2753 -27.7316 -150.1784 90.1271 -141.5116 96.0417 -23.6529 86.9147 -35.532 -155.2266 61.999 -177.847 -57.6415 177.6084 -62.2376 57.9679 -50.6952 69.4587 -170.3358 178.4268 -60.4133 56.4488 57.4911 178.651 -64.487 -59.6015 61.5584 178.4205 26.5786 -90.5008 146.7119 148.0319 30.9525 -91.8348 -90.9149 152.0057 29.2184 -65.6374 170.8578 53.2563 172.4697 48.9649 -68.6366 57.2813 -66.2235 176.175 -15.5382 164.6021 104.4933 -75.3663 -138.6576 41.4827 61.1933 -59.4799 -178.7237 -175.4468 63.88 -55.3638 -57.4655 -178.1387 62.6175 62.054 -178.3054 -57.8971 -62.5893 57.0513 177.4596 179.4185 -60.9409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.7424"
                                 y3="0.3057"
                                 z3="-0.8799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.8753"
                                 y3="0.9232"
                                 z3="-0.3047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6707"
                                 y3="-0.4210"
                                 z3="-0.2521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6575"
                                 y3="0.2028"
                                 z3="-0.6684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.9371"
                                 y3="-0.2547"
                                 z3="1.2356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8350"
                                 y3="-0.4631"
                                 z3="0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.4452"
                                 y3="-0.1786"
                                 z3="1.3093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1958"
                                 y3="0.1773"
                                 z3="-0.2832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7403"
                                 y3="-1.8821"
                                 z3="-0.7024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7983"
                                 y3="0.4244"
                                 z3="-0.0173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1666"
                                 y3="1.6673"
                                 z3="0.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.3545"
                                 y3="-0.5013"
                                 z3="0.4489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.6115"
                                 y3="1.2753"
                                 z3="-0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.7867"
                                 y3="0.1331"
                                 z3="-1.7561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5283"
                                 y3="-1.0581"
                                 z3="1.8560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5243"
                                 y3="0.6938"
                                 z3="1.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.8935"
                                 y3="-1.5214"
                                 z3="-0.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.6917"
                                 y3="-0.4299"
                                 z3="1.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.9013"
                                 y3="-1.1694"
                                 z3="1.3869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.7737"
                                 y3="0.4615"
                                 z3="2.1315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3774"
                                 y3="0.0807"
                                 z3="-1.3611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.7534"
                                 y3="-2.2838"
                                 z3="-0.5845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0620"
                                 y3="-2.5294"
                                 z3="-0.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5056"
                                 y3="-1.9720"
                                 z3="-1.7693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5228"
                                 y3="2.2323"
                                 z3="-0.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8224"
                                 y3="1.8333"
                                 z3="1.0929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1680"
                                 y3="2.1036"
                                 z3="-0.0235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.2429"
                                 y3="-0.4138"
                                 z3="1.5349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3126"
                                 y3="-0.0519"
                                 z3="0.1676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.3977"
                                 y3="-1.5663"
                                 z3="0.1979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.293779 0.000000 1.439016 3.475500 0.000000 2.411398 4.604078 1.525302 0.000000 2.331930 3.520368 1.520485 2.525326 0.000000 3.774798 5.886720 2.523911 1.530551 3.023130 0.000000 2.349696 2.421600 2.376043 3.699123 1.511816 4.471346 0.000000 4.975777 7.110365 3.912640 2.567488 4.424278 1.539908 5.872274 0.000000 2.412919 4.225648 1.530499 2.510340 2.538308 3.034507 3.139352 4.462033 0.000000 1.368610 1.221200 2.301416 3.523577 2.344142 4.717980 1.499385 6.005081 3.166176 0.000000 5.181497 7.090827 4.380340 2.996735 4.679875 2.512393 6.036903 1.530765 5.334165 6.093591 0.000000 6.291991 8.386103 5.074493 3.925802 5.355440 2.551545 6.861512 1.529397 5.402693 7.227504 2.502032 0.000000 2.582068 4.502891 2.135426 1.095777 2.752318 2.182911 3.814066 2.812745 3.443981 3.540720 2.635797 4.239302 0.000000 2.682138 4.946217 2.166347 1.097562 3.474499 2.169728 4.465312 2.824031 2.739168 3.995060 3.367427 4.241896 1.745031 0.000000 3.289246 4.449335 2.206867 3.060815 1.094288 3.034720 2.178740 4.468927 2.696170 3.295445 4.927718 5.111917 3.471976 4.024357 0.000000 2.793057 3.862987 2.169583 2.607452 1.097877 3.053724 2.130125 4.202996 3.463904 2.805409 4.114913 5.154010 2.416294 3.649568 1.770022 0.000000 4.120732 6.265836 2.790428 2.166277 3.429987 1.095666 4.795506 2.141121 2.700031 5.083735 3.446230 2.749187 3.084282 2.508258 3.229730 3.756890 0.000000 4.048450 5.906964 2.739030 2.172217 2.636590 1.096313 4.148231 2.153942 3.375778 4.713324 2.777253 2.750448 2.564926 3.080369 2.417503 2.528575 1.758577 0.000000 2.942338 2.861671 2.867403 4.332695 2.172015 4.972436 1.093496 6.463549 3.089181 2.126637 6.827132 7.346621 4.656717 5.017599 2.421481 3.027956 5.072315 4.659020 0.000000 3.186908 2.713256 3.298934 4.436158 2.165336 5.141755 1.092544 6.445656 4.202162 2.149261 6.403541 7.387108 4.333388 5.281830 2.725235 2.322209 5.593865 4.661480 1.797372 0.000000 5.147284 7.377496 4.227138 2.809377 5.046806 2.158507 6.411002 1.097351 4.608896 6.329550 2.144709 2.137650 3.148033 2.621163 5.186626 4.938362 2.459283 3.054148 6.966802 7.083735 0.000000 2.606318 3.855593 2.180081 3.464485 2.845410 4.073219 2.914950 5.535556 1.096191 2.957681 6.343610 6.446058 4.275329 3.696777 2.993201 3.894059 3.742566 4.273044 2.538893 3.994288 5.702550 0.000000 3.377917 5.146759 2.197416 2.874501 2.798189 2.811238 3.647433 4.237954 1.093798 4.028288 5.298907 4.895345 3.876219 3.228604 2.522416 3.693108 2.201887 3.017308 3.498557 4.631892 4.487246 1.766220 0.000000 2.740187 4.677832 2.175949 2.700840 3.487798 3.325103 4.056613 4.530822 1.096103 3.750828 5.486321 5.541114 3.679318 2.470154 3.738787 4.299063 2.885856 3.954156 4.042913 5.126640 4.411110 1.748707 1.779052 0.000000 4.687694 6.537968 4.167654 2.757025 4.645076 2.859341 5.847406 2.187537 5.252042 5.651419 1.093914 3.457924 2.143892 2.953863 5.122143 4.070408 3.825397 3.291381 6.707878 6.223011 2.432700 6.219478 5.438788 5.308700 0.000000 5.202202 6.902228 4.369513 3.232259 4.302784 2.709440 5.642888 2.185272 5.451617 5.899984 1.095229 2.865733 2.752337 3.892500 4.491070 3.572040 3.723833 2.530266 6.470192 5.854644 3.066227 6.379822 5.373150 5.809310 1.778237 0.000000 6.236882 8.134316 5.462498 4.043828 5.762721 3.469278 7.121742 2.173304 6.359097 7.165828 1.096020 2.653950 3.676329 4.279949 5.965241 5.162559 4.284462 3.726995 7.916866 7.451692 2.550754 7.391007 6.274628 6.442117 1.752661 1.769195 0.000000 6.494055 8.430710 5.228469 4.253213 5.191078 2.830631 6.696036 2.179749 5.656297 7.258815 2.765067 1.095220 4.469228 4.803655 4.825202 4.894657 3.140275 2.582557 7.185571 7.096109 3.062750 6.629055 5.080374 5.991158 3.818106 2.694929 2.961676 0.000000 7.141300 9.251562 6.009348 4.736425 6.343540 3.503882 7.842384 2.176372 6.383113 8.126977 2.751579 1.095009 4.923554 4.921241 6.162730 6.056979 3.742694 3.766660 8.378762 8.337190 2.469718 7.448180 5.926078 6.425715 3.689349 3.257492 2.448021 1.773341 0.000000 6.508983 8.654060 5.215639 4.227208 5.590815 2.794114 7.070092 2.171673 5.225831 7.469378 3.462520 1.095031 4.777848 4.443579 5.222360 5.595495 2.540892 3.080605 7.405853 7.699335 2.486785 6.242034 4.574938 5.298756 4.313193 3.852256 3.683741 1.771945 1.769567 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1385824 0.4125157 0.3974172</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.90917 -9.90153 -9.89577 -9.89461 -9.89381 -9.88077 -9.87841 -1.02926 -0.95182 -0.76616 -0.74214 -0.71766 -0.65749 -0.62021 -0.61858 -0.58499 -0.54972 -0.50568 -0.50126 -0.46448 -0.44528 -0.42708 -0.40806 -0.40122 -0.39000 -0.38808 -0.37791 -0.36544 -0.35872 -0.35192 -0.34282 -0.34085 -0.32161 -0.31943 -0.30813 -0.30321 -0.29682 -0.28753 -0.28229 -0.27907 -0.24959 -0.21586</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.03434 0.06181 0.07524 0.08177 0.09761 0.09907 0.10403 0.10589 0.11204 0.11434 0.12942 0.13324 0.13930 0.14461 0.15753 0.16000 0.16559 0.16944 0.17931 0.18709 0.18917 0.19332 0.20566 0.21098 0.21671 0.22314 0.23160 0.23850 0.24447 0.26011 0.26932 0.27729 0.28466 0.29330 0.30097 0.31622 0.31970 0.32993 0.33641 0.34460 0.35443 0.36448 0.37522 0.38266 0.39105 0.40794 0.41595 0.43376 0.43875 0.44811 0.46566 0.48307 0.49943 0.50877 0.51056 0.52229 0.56185 0.56766 0.59428 0.62197 0.67270 0.70727 0.71796 0.78379 0.82464 0.85369 0.86037 0.88641 0.90205 0.91968 0.95293 0.96347 0.96545 0.98579 1.02635 1.04827 1.05133 1.05444 1.07911 1.09040 1.09484 1.12228 1.12418 1.13332 1.14772 1.17822 1.20292 1.20704 1.25010 1.25557 1.29598 1.31743 1.35253 1.39081 1.48531 1.66734 1.81341 22.40975 22.47585 22.53746 22.58068 22.63258 22.63951 22.64804 22.66915 22.68080 22.69769 41.53477 41.57605</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="156">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.80103 -18.74898 -10.01942 -9.97104 -9.91312 -9.90917 -9.90153 -9.89577 -9.89461 -9.89381 -9.88077 -9.87841 -1.02926 -0.95182 -0.76616 -0.74214 -0.71766 -0.65749 -0.62021 -0.61858 -0.58499 -0.54972 -0.50568 -0.50126 -0.46448 -0.44528 -0.42708 -0.40806 -0.40122 -0.39000 -0.38808 -0.37791 -0.36544 -0.35872 -0.35192 -0.34282 -0.34085 -0.32161 -0.31943 -0.30813 -0.30321 -0.29682 -0.28753 -0.28229 -0.27907 -0.24959 -0.21586 -0.03434 0.06181 0.07524 0.08177 0.09761 0.09907 0.10403 0.10589 0.11204 0.11434 0.12942 0.13324 0.13930 0.14461 0.15753 0.16000 0.16559 0.16944 0.17931 0.18709 0.18917 0.19332 0.20566 0.21098 0.21671 0.22314 0.23160 0.23850 0.24447 0.26011 0.26932 0.27729 0.28466 0.29330 0.30097 0.31622 0.31970 0.32993 0.33641 0.34460 0.35443 0.36448 0.37522 0.38266 0.39105 0.40794 0.41595 0.43376 0.43875 0.44811 0.46566 0.48307 0.49943 0.50877 0.51056 0.52229 0.56185 0.56766 0.59428 0.62197 0.67270 0.70727 0.71796 0.78379 0.82464 0.85369 0.86037 0.88641 0.90205 0.91968 0.95293 0.96347 0.96545 0.98579 1.02635 1.04827 1.05133 1.05444 1.07911 1.09040 1.09484 1.12228 1.12418 1.13332 1.14772 1.17822 1.20292 1.20704 1.25010 1.25557 1.29598 1.31743 1.35253 1.39081 1.48531 1.66734 1.81341 22.40975 22.47585 22.53746 22.58068 22.63258 22.63951 22.64804 22.66915 22.68080 22.69769 41.53477 41.57605</array>
                     <matrix cols="156"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13233 0.85927 0.94899 0.89747 1.03549 1.20717 1.20865 0.16418 0.39051 0.36110 1.13249 0.85919 0.97758 0.83157 1.07640 1.03156 1.28759 0.24147 0.33221 0.41867 1.17442 0.81386 0.74852 0.44558 0.81286 0.85949 0.86316 -0.06734 -0.02631 -0.03171 1.17424 0.81410 0.72400 0.64237 0.85984 0.91196 0.91723 0.03898 0.19869 0.21621 1.17420 0.81418 0.72462 0.62500 0.87909 0.94127 0.88704 0.09002 0.28875 0.11444 1.17426 0.81418 0.72393 0.62522 0.86681 0.90408 0.90681 0.03850 0.18314 0.17446 1.17415 0.81418 0.72771 0.62551 0.88950 0.93762 0.90155 0.08629 0.25594 0.18231 1.17430 0.81416 0.72473 0.53428 0.85966 0.85815 0.90647 0.02228 0.00729 0.12098 1.17419 0.81425 0.72635 0.69199 0.93272 0.87342 0.93083 0.24017 0.14112 0.24326 1.17455 0.81396 0.80309 0.23340 0.83327 0.77496 0.86948 0.06205 0.13165 0.15523 1.17423 0.81431 0.72642 0.68777 0.92579 0.87979 0.91638 0.23551 0.14239 0.23609 1.17423 0.81428 0.72654 0.68688 0.89590 0.91446 0.91025 0.18351 0.21681 0.20718 0.51870 0.24017 0.51699 0.25206 0.51716 0.23727 0.51718 0.23702 0.52180 0.26144 0.52127 0.26073 0.51234 0.22370 0.51241 0.21921 0.52211 0.26877 0.51439 0.25630 0.51458 0.25572 0.51237 0.24608 0.51796 0.25206 0.51485 0.27661 0.51537 0.26786 0.51470 0.27599 0.51533 0.26428 0.51611 0.26933</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0746 -2.4028 2.3745</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2928</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0736 -74.3069 -73.7836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8420 7.7799 1.9843</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.0189 5.7478 6.2711 -7.8420 7.7799 1.9843</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.0556 2.2143 -3.1584 12.0840 -25.2930 13.2315 13.2399 1.1784 -1.1106 4.4173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3429.2907 -502.8849 -342.9230 -110.1959 73.5431 28.6765 -5.9578 9.2893 2.9744 -614.1461 -573.9627 -140.2258 12.6615 7.5989 8.2824</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.747284"
                                 y3="0.233919"
                                 z3="-0.964581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.89609"
                                 y3="1.012494"
                                 z3="-0.549841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.663218"
                                 y3="-0.52584"
                                 z3="-0.209531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.664283"
                                 y3="0.139451"
                                 z3="-0.620321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.045178"
                                 y3="-0.30367"
                                 z3="1.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.907299"
                                 y3="-0.430306"
                                 z3="0.102208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.574974"
                                 y3="-0.10132"
                                 z3="1.26401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.237685"
                                 y3="0.271489"
                                 z3="-0.288429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.77671"
                                 y3="-1.997314"
                                 z3="-0.644407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.866727"
                                 y3="0.452962"
                                 z3="-0.137259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.27749"
                                 y3="1.751535"
                                 z3="0.163534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.441156"
                                 y3="-0.503976"
                                 z3="0.298521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.568272"
                                 y3="1.222846"
                                 z3="-0.417773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.791897"
                                 y3="0.029142"
                                 z3="-1.715137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.730503"
                                 y3="-1.152054"
                                 z3="1.916567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.547054"
                                 y3="0.607353"
                                 z3="1.665268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.005958"
                                 y3="-1.510307"
                                 z3="-0.128245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.779155"
                                 y3="-0.351459"
                                 z3="1.202386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.129349"
                                 y3="-1.05102"
                                 z3="1.381471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.953033"
                                 y3="0.595591"
                                 z3="2.028226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.319404"
                                 y3="0.247004"
                                 z3="-1.396486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.759135"
                                 y3="-2.419813"
                                 z3="-0.366917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.006955"
                                 y3="-2.610278"
                                 z3="-0.16505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.667172"
                                 y3="-2.079858"
                                 z3="-1.739379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.476915"
                                 y3="2.353181"
                                 z3="-0.302836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.165054"
                                 y3="1.825814"
                                 z3="1.26315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.24289"
                                 y3="2.217629"
                                 z3="-0.10725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.397363"
                                 y3="-0.515881"
                                 z3="1.405127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.399252"
                                 y3="-0.036249"
                                 z3="0.005638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.454098"
                                 y3="-1.553565"
                                 z3="-0.050862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.322834 0.000000 1.523986 3.596352 0.000000 2.437846 4.643724 1.540656 0.000000 2.419189 3.637954 1.560595 2.599471 0.000000 3.864610 6.015494 2.591114 1.546532 3.183923 0.000000 2.400848 2.505192 2.450785 3.755191 1.543295 4.642067 0.000000 5.030756 7.176919 3.982337 2.598073 4.599601 1.554039 6.027939 0.000000 2.454165 4.335715 1.538581 2.577364 2.582947 3.196381 3.235831 4.624884 0.000000 1.409111 1.242131 2.412203 3.577662 2.433026 4.860949 1.534895 6.108979 3.260249 0.000000 5.368813 7.246747 4.566706 3.168927 4.916498 2.577133 6.236622 1.548028 5.580607 6.287143 0.000000 6.358986 8.516400 5.129642 3.939929 5.578303 2.542517 7.093685 1.547320 5.508656 7.383142 2.541588 0.000000 2.576582 4.471266 2.148915 1.106340 2.800073 2.190042 3.802868 2.836824 3.497108 3.531377 2.820867 4.300490 0.000000 2.655694 4.929719 2.166152 1.107734 3.535482 2.181274 4.497572 2.841849 2.777321 4.006851 3.560086 4.201918 1.777101 0.000000 3.354963 4.559537 2.217423 3.170050 1.102215 3.281893 2.220798 4.757625 2.697256 3.370123 5.250520 5.457484 3.574369 4.111228 0.000000 2.914808 4.035702 2.193739 2.628723 1.105000 3.089294 2.185334 4.272468 3.488786 2.941738 4.265149 5.290112 2.441689 3.681610 1.786705 0.000000 4.222394 6.432453 2.846100 2.182644 3.573358 1.108713 4.990847 2.172005 2.871731 5.253339 3.513053 2.669273 3.101756 2.522315 3.434796 3.770814 0.000000 4.180213 6.094184 2.826501 2.192303 2.826010 1.110419 4.361743 2.176672 3.556955 4.901628 2.783308 2.815401 2.563120 3.103461 2.729357 2.558285 1.779030 0.000000 3.010836 2.928472 2.981426 4.451521 2.216121 5.233510 1.105920 6.713920 3.245700 2.153479 7.098259 7.667111 4.698952 5.111937 2.459878 3.082043 5.372297 4.961338 0.000000 3.246772 2.776615 3.392405 4.506422 2.235554 5.327742 1.101199 6.617924 4.313062 2.171892 6.605506 7.673002 4.333123 5.325235 2.829553 2.433231 5.803169 4.896174 1.777837 0.000000 5.085080 7.305214 4.226989 2.768334 5.153154 2.167689 6.476362 1.111336 4.730828 6.316351 2.167725 2.166874 3.078778 2.556813 5.416220 4.945067 2.534111 3.079718 7.140612 7.154973 0.000000 2.720228 4.047317 2.193841 3.533695 2.779191 4.197733 2.949733 5.676044 1.104838 3.087449 6.561183 6.523561 4.323006 3.784553 2.807062 3.842219 3.880734 4.388656 2.609203 4.031719 5.827821 0.000000 3.435995 5.339130 2.189975 2.863628 2.921721 2.904310 3.873427 4.330984 1.104372 4.200269 5.461665 4.930877 3.882240 3.159975 2.646392 3.743012 2.281952 3.180069 3.828762 4.883603 4.544537 1.787764 0.000000 2.668430 4.626398 2.180693 2.819645 3.529578 3.569366 4.071200 4.783513 1.103529 3.717527 5.819022 5.721141 3.765743 2.564635 3.772370 4.339027 3.172660 4.198317 4.106158 5.155389 4.628678 1.786507 1.792848 0.000000 4.772110 6.517181 4.261210 2.878721 4.689586 2.869899 5.831052 2.216398 5.443304 5.673866 1.104717 3.518979 2.221213 3.199225 5.244040 4.008209 3.896001 3.172954 6.771682 6.165007 2.518301 6.381983 5.545775 5.621457 0.000000 5.623875 7.335406 4.728080 3.556001 4.718191 2.831927 6.054896 2.197407 5.813139 6.342574 1.107842 2.826104 3.151563 4.210712 4.946718 3.927606 3.795943 2.581652 6.921682 6.287271 3.096793 6.702993 5.629588 6.241428 1.789962 0.000000 6.368069 8.239614 5.622009 4.169952 6.022051 3.537007 7.330835 2.197891 6.576524 7.325408 1.105696 2.758821 3.819533 4.391370 6.339183 5.355219 4.347621 3.792802 8.200626 7.679360 2.529490 7.589309 6.423019 6.726140 1.781936 1.786965 0.000000 6.628303 8.656743 5.311940 4.297417 5.447953 2.811644 6.986076 2.198395 5.759016 7.488966 2.817241 1.107537 4.583457 4.799217 5.192427 5.077065 3.009805 2.631189 7.545749 7.460023 3.097261 6.683380 5.111520 6.163073 3.851854 2.649959 3.127815 0.000000 7.217152 9.370795 6.086012 4.779396 6.576061 3.515443 8.073165 2.203077 6.512360 8.281675 2.779024 1.105666 5.010285 4.918644 6.516944 6.207023 3.702055 3.825789 8.698259 8.616887 2.524272 7.553985 5.977594 6.634977 3.787424 3.168636 2.535721 1.786728 0.000000 6.518215 8.749817 5.221908 4.189665 5.796092 2.787710 7.296969 2.206110 5.283045 7.591317 3.514834 1.106288 4.789856 4.322787 5.559863 5.711934 2.449744 3.189203 7.733874 7.987933 2.517992 6.281286 4.572392 5.418071 4.385819 3.848177 3.777525 1.788829 1.788507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9945380 0.3951366 0.3776927</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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5886 NPrTT= 29226 LenC2= 5512 LenP2D= 18731.</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= 156 RedAO= T EigKep= 2.00D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.228006123319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.357322160358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129316037039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.452790739429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095468579071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.769699895918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.683090843511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.534259123874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764559227956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.591945122194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057685998319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.600873970632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008928848439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601134431798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260461165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601162660124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028228327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175110136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012450011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601174900047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000210088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175270732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175339612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175356284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175356730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175356750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.601175356764</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">-541.601175357</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">5.397205273114e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.765109374279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.321004085644e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93490 IEndB=       93490 NGot=   402653184 MDV=   327571314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571314 LenY=   327546537</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=  12246 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">-1.60306604e+00 -9.45319251e-01 9.34219507e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005878463 0.016018094 -0.032508922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028727248 0.017768184 -0.016131641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036389891 -0.020256425 0.000802193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759872 0.001834110 -0.001039991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005862938 -0.003560319 0.020494839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008644364 -0.000277219 -0.005265457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004196200 -0.000219129 0.013211622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612955 0.006645262 0.004867762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007717945 -0.005663240 -0.004096490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012930607 -0.004460784 0.014714449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005546245 0.005889236 -0.005291462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001728437 -0.004932247 -0.001463887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375894 0.005900846 0.003929058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323840 -0.002767423 -0.006596025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003957352 -0.003690312 0.000262982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005101008 0.004006849 -0.000147322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279865 -0.007877083 -0.001549694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880568 0.001027986 0.007736634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095154 -0.004499470 0.002690285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008272831 -0.000149945 0.002666100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184885 -0.000863113 -0.008498440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006207804 -0.002434051 0.002625243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004271471 -0.001581772 0.002907855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002738934 0.000655268 -0.005019027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920607 0.004294632 -0.002618680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002588966 0.000673292 0.007050232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006333489 0.003058277 0.000354438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552002 0.000786087 0.007543681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776026 0.002681693 -0.001248774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450786 -0.008007282 -0.000381562</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036389891</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008762839</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">-541.615130544536</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150830648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020286112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150558044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000272604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150900271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150909320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150913063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150913426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615150913413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-541.615150913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.388378831051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.731597332228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.159952843698e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77016739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93490 IEndB=       93490 NGot=   402653184 MDV=   327571314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571314 LenY=   327546537</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.794747 -18.752560 -10.021934 -9.977159 -9.922958 -9.918236 -9.907964 -9.901773 -9.900747 -9.899064 -9.885651 -9.885006 -0.995811 -0.930945 -0.755224 -0.732860 -0.708459 -0.655389 -0.616827 -0.613529 -0.580370 -0.531958 -0.502311 -0.493802 -0.451451 -0.437868 -0.422199 -0.402252 -0.395671 -0.387814 -0.383958 -0.374817 -0.365891 -0.356790 -0.347634 -0.339900 -0.337842 -0.323248 -0.317113 -0.306611 -0.302566 -0.293331 -0.286457 -0.282975 -0.280346 -0.245336 -0.217561 -0.039578 0.044053 0.063799 0.076812 0.090167 0.096047 0.098611 0.105202 0.106045 0.109701 0.121120 0.126452 0.131713 0.136424 0.152258 0.155086 0.157881 0.166898 0.174138 0.181585 0.186434 0.190527 0.195339 0.201023 0.205387 0.213893 0.219503 0.231983 0.234483 0.256088 0.258435 0.263688 0.281122 0.286063 0.291775 0.301786 0.312584 0.326964 0.333090 0.339353 0.346519 0.357794 0.359075 0.367127 0.379768 0.386174 0.403155 0.418025 0.424380 0.435910 0.451734 0.469323 0.481113 0.496161 0.505331 0.517827 0.535954 0.554498 0.587905 0.623090 0.670399 0.693334 0.717102 0.778366 0.814753 0.843809 0.852194 0.870681 0.892458 0.913781 0.943793 0.952713 0.953686 0.967310 1.006703 1.025993 1.032015 1.044473 1.065491 1.078785 1.091990 1.101900 1.110860 1.128397 1.137389 1.160809 1.194121 1.202684 1.233175 1.249122 1.270486 1.301362 1.337001 1.372328 1.463880 1.661003 1.776768 22.391804 22.469679 22.528823 22.570162 22.621805 22.633181 22.643403 22.649335 22.671746 22.683640 41.524077 41.563894</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1316.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:12:03.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.205153 -0.188730 0.407477 -0.497634 -0.538615 -0.411390 -0.594760 -0.022289 -0.768309 0.148348 -0.738686 -0.730034 0.241131 0.230946 0.245579 0.245794 0.216762 0.217996 0.263962 0.268373 0.209122 0.229309 0.229703 0.241545 0.229977 0.208544 0.216779 0.209311 0.220391 0.214551</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">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="156">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13248 0.85917 0.95642 0.91511 1.01940 1.19157 1.18103 0.20455 0.40422 0.37621 1.13254 0.85914 0.98028 0.84353 1.08270 1.02349 1.26871 0.27242 0.33288 0.41073 1.17459 0.81382 0.74886 0.50034 0.79532 0.84582 0.82818 -0.04044 -0.02234 -0.01434 1.17428 0.81413 0.72364 0.64839 0.85155 0.90492 0.91150 0.03977 0.19476 0.20707 1.17427 0.81422 0.72365 0.64667 0.86190 0.93601 0.87483 0.09509 0.25626 0.11907 1.17431 0.81420 0.72286 0.63565 0.85754 0.89741 0.89763 0.04751 0.16938 0.17229 1.17423 0.81421 0.72634 0.64697 0.87965 0.92999 0.88033 0.09931 0.24285 0.17068 1.17436 0.81418 0.72424 0.54962 0.84963 0.84920 0.90102 0.01520 0.00452 0.13121 1.17422 0.81428 0.72564 0.70013 0.92592 0.86546 0.92922 0.22788 0.13544 0.24406 1.17468 0.81399 0.80431 0.26253 0.80661 0.75575 0.86296 0.05833 0.13521 0.14400 1.17427 0.81434 0.72517 0.69419 0.91971 0.87318 0.90827 0.23719 0.14667 0.22168 1.17427 0.81430 0.72482 0.69833 0.88785 0.90383 0.90688 0.18034 0.21168 0.21496 0.51313 0.25758 0.51185 0.26764 0.51327 0.25285 0.51371 0.24597 0.51565 0.28304 0.51477 0.28323 0.50723 0.23931 0.50852 0.22729 0.51615 0.28637 0.51059 0.26378 0.50979 0.27081 0.50824 0.24915 0.51301 0.26332 0.50976 0.28784 0.51088 0.27348 0.51005 0.28422 0.51114 0.27205 0.51158 0.27530</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.240139 -0.206416 0.370185 -0.469999 -0.501976 -0.388776 -0.564570 -0.013188 -0.742244 0.181624 -0.714664 -0.717255 0.229282 0.220505 0.233881 0.240316 0.201311 0.202000 0.253457 0.264187 0.197475 0.225621 0.219397 0.242614 0.223675 0.202399 0.215640 0.205726 0.216808 0.213121</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">-1.55871113e+00 -9.78695697e-01 1.13113070e+00</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">-3.9618 -2.4876 2.8750</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4909</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.5123 -74.4580 -74.8755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3019 9.5904 2.3540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5637 5.4906 5.0731 -8.3019 9.5904 2.3540</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.6028 1.9824 1.6652 10.5453 -26.0014 23.1656 10.9960 0.2571 0.5707 6.1601</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3556.7566 -545.5168 -350.6543 -111.7453 119.7766 36.1829 -6.4404 21.3214 2.9428 -648.0463 -603.3525 -148.6594 17.4996 15.3369 10.1149</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">-541.6151509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.628E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.364E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8538497,4.0821317,3.771718,-6.1722506,7.1302458,1.7501073</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5587111 -0.9786957 1.1311307</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.74728378"
                        y3="0.23391928"
                        z3="-0.96458071">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000082729 -0.000004637 -0.000014755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002557 0.000008758 -0.000008282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011237 0.000011245 -0.000064741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010888 0.000020140 -0.000016453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036693 0.000012425 0.000087857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011962 -0.000019568 -0.000009182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000079489 -0.000014310 0.000033986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003055 0.000033206 0.000004353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000042080 -0.000047576 0.000001300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000073552 0.000027802 0.000037888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020065 -0.000020706 -0.000035750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013488 -0.000023521 -0.000017267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015046 -0.000006931 0.000004822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000021532 -0.000005229 0.000003577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013134 -0.000002113 -0.000014581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005101 0.000003181 -0.000024224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002660 0.000010209 0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011034 -0.000001614 0.000011907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006439 0.000004778 0.000008249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014655 0.000010712 -0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005064 -0.000003314 -0.000008467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005410 0.000021458 0.000010189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000587 0.000012366 0.000006068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004851 -0.000000383 0.000012087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006889 -0.000010103 0.000000922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000982 0.000001325 -0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003204 -0.000014309 -0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001219 0.000000677 -0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005101 -0.000009399 -0.000000498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009941 0.000005429 -0.000007162</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.89609043"
                        y3="1.01249424"
                        z3="-0.54984053"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66321844"
                        y3="-0.52584029"
                        z3="-0.20953121"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.66428267"
                        y3="0.13945109"
                        z3="-0.62032137"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.04517759"
                        y3="-0.30366994"
                        z3="1.28720041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9072992"
                        y3="-0.43030568"
                        z3="0.10220805"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.57497354"
                        y3="-0.10132006"
                        z3="1.26400997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2376847"
                        y3="0.27148906"
                        z3="-0.28842897"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77670957"
                        y3="-1.99731402"
                        z3="-0.64440747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.86672663"
                        y3="0.45296202"
                        z3="-0.13725886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27749029"
                        y3="1.75153511"
                        z3="0.16353364"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.44115578"
                        y3="-0.50397574"
                        z3="0.2985206"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.56827226"
                        y3="1.22284565"
                        z3="-0.41777343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7918973"
                        y3="0.02914153"
                        z3="-1.71513657"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.73050285"
                        y3="-1.15205385"
                        z3="1.91656722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.54705365"
                        y3="0.60735266"
                        z3="1.66526764"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.00595847"
                        y3="-1.51030691"
                        z3="-0.12824485"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.77915474"
                        y3="-0.35145853"
                        z3="1.20238602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.12934935"
                        y3="-1.05101977"
                        z3="1.38147125"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9530332"
                        y3="0.59559079"
                        z3="2.02822556"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.31940444"
                        y3="0.24700382"
                        z3="-1.39648625"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75913548"
                        y3="-2.41981327"
                        z3="-0.36691689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00695477"
                        y3="-2.61027809"
                        z3="-0.16505008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.66717236"
                        y3="-2.07985839"
                        z3="-1.7393794"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.47691532"
                        y3="2.35318108"
                        z3="-0.30283625"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.16505395"
                        y3="1.82581424"
                        z3="1.26314964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.24289001"
                        y3="2.21762908"
                        z3="-0.10725038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.39736318"
                        y3="-0.51588137"
                        z3="1.4051271"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39925158"
                        y3="-0.03624863"
                        z3="0.00563795"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.45409822"
                        y3="-1.55356513"
                        z3="-0.05086183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102965</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.74728"
                        y3="0.23392"
                        z3="-0.96458"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.89609"
                        y3="1.01249"
                        z3="-0.54984"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.66322"
                        y3="-0.52584"
                        z3="-0.20953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.66428"
                        y3="0.13945"
                        z3="-0.62032"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.04518"
                        y3="-0.30367"
                        z3="1.2872"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9073"
                        y3="-0.43031"
                        z3="0.10221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.57497"
                        y3="-0.10132"
                        z3="1.26401"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.23768"
                        y3="0.27149"
                        z3="-0.28843"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77671"
                        y3="-1.99731"
                        z3="-0.64441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.86673"
                        y3="0.45296"
                        z3="-0.13726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27749"
                        y3="1.75154"
                        z3="0.16353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.44116"
                        y3="-0.50398"
                        z3="0.29852"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.56827"
                        y3="1.22285"
                        z3="-0.41777"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.7919"
                        y3="0.02914"
                        z3="-1.71514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7305"
                        y3="-1.15205"
                        z3="1.91657"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.54705"
                        y3="0.60735"
                        z3="1.66527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.00596"
                        y3="-1.51031"
                        z3="-0.12825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.77916"
                        y3="-0.35146"
                        z3="1.20239"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.12935"
                        y3="-1.05102"
                        z3="1.38147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.95303"
                        y3="0.59559"
                        z3="2.02823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3194"
                        y3="0.2470"
                        z3="-1.39649"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75914"
                        y3="-2.41981"
                        z3="-0.36692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00696"
                        y3="-2.61028"
                        z3="-0.16505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.66717"
                        y3="-2.07986"
                        z3="-1.73938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.47691"
                        y3="2.35318"
                        z3="-0.30284"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.16505"
                        y3="1.82581"
                        z3="1.26315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.24289"
                        y3="2.21763"
                        z3="-0.10725"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.39736"
                        y3="-0.51588"
                        z3="1.40513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.39925"
                        y3="-0.03625"
                        z3="0.00564"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4541"
                        y3="-1.55357"
                        z3="-0.05086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/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-5692.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=000102965-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000142 0.000045 0.023835 0.007324</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">-1.600641e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">735.1490177341</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.747284"
                                 y3="0.233919"
                                 z3="-0.964581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.89609"
                                 y3="1.012494"
                                 z3="-0.549841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.663218"
                                 y3="-0.52584"
                                 z3="-0.209531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.664283"
                                 y3="0.139451"
                                 z3="-0.620321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.045178"
                                 y3="-0.30367"
                                 z3="1.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.907299"
                                 y3="-0.430306"
                                 z3="0.102208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.574974"
                                 y3="-0.10132"
                                 z3="1.26401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.237685"
                                 y3="0.271489"
                                 z3="-0.288429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.77671"
                                 y3="-1.997314"
                                 z3="-0.644407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.866727"
                                 y3="0.452962"
                                 z3="-0.137259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.27749"
                                 y3="1.751535"
                                 z3="0.163534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.441156"
                                 y3="-0.503976"
                                 z3="0.298521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.568272"
                                 y3="1.222846"
                                 z3="-0.417773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.791897"
                                 y3="0.029142"
                                 z3="-1.715137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.730503"
                                 y3="-1.152054"
                                 z3="1.916567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.547054"
                                 y3="0.607353"
                                 z3="1.665268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.005958"
                                 y3="-1.510307"
                                 z3="-0.128245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.779155"
                                 y3="-0.351459"
                                 z3="1.202386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.129349"
                                 y3="-1.05102"
                                 z3="1.381471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.953033"
                                 y3="0.595591"
                                 z3="2.028226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.319404"
                                 y3="0.247004"
                                 z3="-1.396486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.759135"
                                 y3="-2.419813"
                                 z3="-0.366917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.006955"
                                 y3="-2.610278"
                                 z3="-0.16505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.667172"
                                 y3="-2.079858"
                                 z3="-1.739379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.476915"
                                 y3="2.353181"
                                 z3="-0.302836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.165054"
                                 y3="1.825814"
                                 z3="1.26315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.24289"
                                 y3="2.217629"
                                 z3="-0.10725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.397363"
                                 y3="-0.515881"
                                 z3="1.405127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.399252"
                                 y3="-0.036249"
                                 z3="0.005638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.454098"
                                 y3="-1.553565"
                                 z3="-0.050862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.322834 0.000000 1.523986 3.596351 0.000000 2.437846 4.643724 1.540656 0.000000 2.419188 3.637954 1.560595 2.599471 0.000000 3.864610 6.015494 2.591113 1.546532 3.183923 0.000000 2.400849 2.505192 2.450786 3.755191 1.543295 4.642067 0.000000 5.030756 7.176919 3.982336 2.598073 4.599601 1.554040 6.027940 0.000000 2.454165 4.335714 1.538582 2.577364 2.582946 3.196381 3.235831 4.624884 0.000000 1.409111 1.242130 2.412204 3.577663 2.433026 4.860950 1.534895 6.108980 3.260249 0.000000 5.368813 7.246747 4.566705 3.168926 4.916498 2.577133 6.236622 1.548028 5.580607 6.287143 0.000000 6.358986 8.516400 5.129642 3.939929 5.578303 2.542518 7.093686 1.547320 5.508657 7.383142 2.541588 0.000000 2.576582 4.471266 2.148915 1.106340 2.800072 2.190042 3.802868 2.836825 3.497109 3.531378 2.820867 4.300491 0.000000 2.655694 4.929718 2.166152 1.107734 3.535482 2.181274 4.497572 2.841849 2.777321 4.006851 3.560086 4.201919 1.777102 0.000000 3.354963 4.559537 2.217423 3.170050 1.102215 3.281892 2.220798 4.757625 2.697256 3.370123 5.250520 5.457484 3.574368 4.111228 0.000000 2.914809 4.035702 2.193739 2.628723 1.105000 3.089295 2.185334 4.272468 3.488786 2.941738 4.265149 5.290112 2.441689 3.681610 1.786706 0.000000 4.222394 6.432452 2.846100 2.182643 3.573358 1.108713 4.990847 2.172005 2.871731 5.253339 3.513053 2.669273 3.101756 2.522315 3.434796 3.770815 0.000000 4.180214 6.094184 2.826500 2.192303 2.826010 1.110419 4.361744 2.176673 3.556955 4.901628 2.783308 2.815401 2.563121 3.103462 2.729357 2.558286 1.779030 0.000000 3.010836 2.928472 2.981426 4.451521 2.216120 5.233510 1.105920 6.713920 3.245699 2.153479 7.098258 7.667111 4.698952 5.111937 2.459878 3.082043 5.372296 4.961337 0.000000 3.246772 2.776616 3.392406 4.506422 2.235554 5.327742 1.101199 6.617924 4.313062 2.171893 6.605505 7.673002 4.333122 5.325235 2.829553 2.433231 5.803169 4.896174 1.777838 0.000000 5.085080 7.305213 4.226988 2.768333 5.153153 2.167688 6.476362 1.111336 4.730828 6.316351 2.167725 2.166875 3.078778 2.556813 5.416219 4.945067 2.534111 3.079718 7.140611 7.154972 0.000000 2.720227 4.047316 2.193841 3.533695 2.779190 4.197732 2.949733 5.676044 1.104837 3.087449 6.561182 6.523561 4.323005 3.784553 2.807062 3.842219 3.880733 4.388655 2.609203 4.031720 5.827820 0.000000 3.435995 5.339129 2.189975 2.863627 2.921721 2.904309 3.873427 4.330984 1.104373 4.200269 5.461665 4.930877 3.882240 3.159975 2.646392 3.743012 2.281952 3.180069 3.828762 4.883604 4.544537 1.787764 0.000000 2.668430 4.626397 2.180693 2.819645 3.529577 3.569365 4.071200 4.783513 1.103529 3.717527 5.819021 5.721141 3.765743 2.564635 3.772370 4.339027 3.172659 4.198316 4.106157 5.155389 4.628677 1.786506 1.792848 0.000000 4.772110 6.517181 4.261209 2.878721 4.689585 2.869899 5.831052 2.216398 5.443304 5.673866 1.104717 3.518980 2.221213 3.199224 5.244040 4.008209 3.896001 3.172954 6.771682 6.165007 2.518301 6.381982 5.545774 5.621457 0.000000 5.623876 7.335406 4.728079 3.556000 4.718192 2.831927 6.054896 2.197407 5.813139 6.342574 1.107842 2.826105 3.151563 4.210712 4.946718 3.927606 3.795943 2.581652 6.921682 6.287271 3.096793 6.702992 5.629588 6.241427 1.789962 0.000000 6.368069 8.239614 5.622008 4.169951 6.022051 3.537007 7.330835 2.197891 6.576524 7.325408 1.105697 2.758821 3.819533 4.391370 6.339183 5.355219 4.347621 3.792802 8.200626 7.679360 2.529490 7.589308 6.423019 6.726139 1.781936 1.786965 0.000000 6.628303 8.656743 5.311939 4.297416 5.447953 2.811644 6.986076 2.198394 5.759016 7.488966 2.817240 1.107536 4.583457 4.799217 5.192427 5.077065 3.009806 2.631188 7.545749 7.460023 3.097261 6.683380 5.111520 6.163072 3.851853 2.649958 3.127814 0.000000 7.217153 9.370795 6.086012 4.779396 6.576062 3.515443 8.073166 2.203077 6.512361 8.281676 2.779024 1.105666 5.010286 4.918644 6.516945 6.207024 3.702056 3.825790 8.698259 8.616887 2.524273 7.553984 5.977594 6.634977 3.787425 3.168636 2.535721 1.786728 0.000000 6.518214 8.749816 5.221907 4.189664 5.796092 2.787710 7.296969 2.206110 5.283045 7.591317 3.514834 1.106288 4.789857 4.322787 5.559863 5.711934 2.449745 3.189202 7.733873 7.987933 2.517992 6.281285 4.572391 5.418070 4.385819 3.848177 3.777525 1.788829 1.788507 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.873054"
                                 y3="-0.261268"
                                 z3="-0.947106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.000315"
                                 y3="-1.096943"
                                 z3="-0.53242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.79589"
                                 y3="0.497438"
                                 z3="-0.181197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5400"
                                 y3="-0.127041"
                                 z3="-0.627342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.155322"
                                 y3="0.221483"
                                 z3="1.31216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.779583"
                                 y3="0.446114"
                                 z3="0.09839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.680807"
                                 y3="-0.011983"
                                 z3="1.299996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.119347"
                                 y3="-0.215402"
                                 z3="-0.328775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.944761"
                                 y3="1.978877"
                                 z3="-0.569021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.977812"
                                 y3="-0.528955"
                                 z3="-0.114371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.194932"
                                 y3="-1.707472"
                                 z3="0.076693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.313554"
                                 y3="0.566655"
                                 z3="0.268263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.468684"
                                 y3="-1.217913"
                                 z3="-0.457345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.65225"
                                 y3="0.019475"
                                 z3="-1.719591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.850651"
                                 y3="1.056533"
                                 z3="1.963885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.634116"
                                 y3="-0.69011"
                                 z3="1.656206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.853283"
                                 y3="1.534507"
                                 z3="-0.099632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.666221"
                                 y3="0.330863"
                                 z3="1.196978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.25313"
                                 y3="0.92187"
                                 z3="1.453041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.035327"
                                 y3="-0.739778"
                                 z3="2.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.18732"
                                 y3="-0.155204"
                                 z3="-1.436396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.932276"
                                 y3="2.372035"
                                 z3="-0.267513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.168188"
                                 y3="2.593076"
                                 z3="-0.079805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.850014"
                                 y3="2.097274"
                                 z3="-1.662081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.401376"
                                 y3="-2.311113"
                                 z3="-0.399002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.097173"
                                 y3="-1.817812"
                                 z3="1.174683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.166402"
                                 y3="-2.144756"
                                 z3="-0.219269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.282732"
                                 y3="0.54366"
                                 z3="1.375131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.277492"
                                 y3="0.128265"
                                 z3="-0.049754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.300767"
                                 y3="1.626518"
                                 z3="-0.048597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c1-8(2)4-6-10(3)7-5-9(11)12-10/h8H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,9,6,7,4,5,8,10,3,2,1/E:(1,2)/CRV:9.3,11.1/rA:30OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s3;s1s2s7;s8;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9945382 0.3951366 0.3776927</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= 5886 NPrTT= 29226 LenC2= 5512 LenP2D= 18731.</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= 156 RedAO= T EigKep= 2.00D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.259238274616</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.378853235800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119614961184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.444745014762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065891778962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.868988683324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.575756331438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.567423935262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698435251938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599678342076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032254406814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.614488688895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014810346819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615152537120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663848225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615188629014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036091893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181296544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007332470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181407096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181455251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181487172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181504996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181506188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181506254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.615181506250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-541.615181506</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">5.388377364644e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.731597157055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.159952213502e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77017003.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93754 IEndB=       93754 NGot=   939524096 MDV=   864441962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441962 LenY=   864417185</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523636 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=76931978.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.30D+02 5.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 6.04D+01 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 2.05D-01 5.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.35D-05 7.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 3.42D-09 5.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.38D-13 3.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 111.91 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">138.880 7.499 100.823 -0.752 0.710 96.027</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">202.775 21.255 163.533 0.211 4.727 166.010</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">PT1272.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:17:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.79475 -18.75256 -10.02194 -9.97717 -9.92296 -9.91825 -9.90796 -9.90177 -9.90074 -9.89907 -9.88565 -9.88500 -0.99581 -0.93095 -0.75523 -0.73286 -0.70846 -0.65539 -0.61683 -0.61353 -0.58037 -0.53196 -0.50231 -0.49381 -0.45146 -0.43787 -0.42220 -0.40225 -0.39567 -0.38781 -0.38396 -0.37482 -0.36589 -0.35679 -0.34763 -0.33990 -0.33784 -0.32325 -0.31711 -0.30661 -0.30257 -0.29333 -0.28646 -0.28297 -0.28035 -0.24534 -0.21756</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.03958 0.04405 0.06379 0.07681 0.09017 0.09604 0.09861 0.10520 0.10604 0.10970 0.12112 0.12645 0.13171 0.13642 0.15226 0.15509 0.15788 0.16690 0.17414 0.18159 0.18643 0.19052 0.19534 0.20103 0.20538 0.21389 0.21950 0.23198 0.23448 0.25609 0.25844 0.26369 0.28112 0.28606 0.29177 0.30179 0.31258 0.32696 0.33307 0.33935 0.34652 0.35779 0.35908 0.36713 0.37977 0.38617 0.40315 0.41803 0.42438 0.43591 0.45173 0.46932 0.48111 0.49616 0.50533 0.51782 0.53595 0.55443 0.58791 0.62309 0.67040 0.69333 0.71711 0.77836 0.81475 0.84380 0.85220 0.87067 0.89245 0.91377 0.94379 0.95271 0.95369 0.96731 1.00670 1.02600 1.03202 1.04447 1.06549 1.07878 1.09199 1.10190 1.11086 1.12840 1.13739 1.16081 1.19412 1.20268 1.23316 1.24912 1.27048 1.30136 1.33700 1.37232 1.46388 1.66100 1.77675 22.39180 22.46968 22.52882 22.57016 22.62180 22.63318 22.64340 22.64933 22.67175 22.68364 41.52408 41.56389</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.240068 -0.206414 0.369725 -0.469810 -0.501906 -0.388757 -0.564571 -0.013227 -0.742102 0.181625 -0.714639 -0.717210 0.229244 0.220463 0.233912 0.240331 0.201294 0.201987 0.253475 0.264191 0.197484 0.225644 0.219386 0.242608 0.223676 0.202389 0.215642 0.205715 0.216797 0.213116</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.240068 -0.206414 0.369725 -0.020103 -0.027663 0.014525 -0.046906 0.184257 -0.054464 0.181625 -0.072932 -0.081582</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">1.55166349e+00 9.75850881e-01 1.14324466e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38880307e+02 7.49931401e+00 1.00823140e+02 -7.52078293e-01 7.10485366e-01 9.60273720e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.5122 -0.0009 0.0002 0.0007 7.4687 14.7322 35.3969 51.2962 73.4043</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">170.13068</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">904.84165 4567.38575 4778.33224</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99986 -0.01508 -0.00682 0.01479 0.99905 -0.04096 0.00743 0.04085 0.99914</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09572 0.01896 0.01813</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.99454 0.39514 0.37769</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">686767.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">50.78 73.37 105.56 163.31 196.28 210.43 284.95 320.74 332.50 350.58 376.53 465.63 500.62 544.23 563.21 618.12 661.88 723.83 732.99 893.21 916.67 1076.49 1092.68 1120.61 1185.47 1229.25 1274.23 1315.15 1333.10 1354.03 1372.39 1384.15 1430.30 1459.52 1513.19 1524.11 1546.44 1594.14 1613.99 1633.51 1692.22 1711.67 1741.43 1789.99 1802.89 1828.00 1838.88 1886.24 1893.49 1905.03 1920.24 1945.80 1983.80 2004.74 2007.97 2081.43 2092.01 2109.82 2111.51 2115.79 2120.17 2124.93 2129.91 2134.25 2145.24 2442.40 4248.63 4261.64 4267.97 4274.89 4299.20 4303.23 4331.44 4336.95 4340.57 4392.48 4399.47 4411.06 4417.74 4424.15 4435.59 4439.08 4455.33 4460.61</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.261576</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.275318</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.276263</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.220973</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-541.353606</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-541.339863</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-541.338919</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-541.394208</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">51.719</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">116.367</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.302</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.358</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">170.987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">45.758</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.707</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.778</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.061</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.208</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.853</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.720</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.151</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.870</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.650</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.292</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.579</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.175</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.516</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.046</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.995</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.406</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.860</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.243</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.650</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.229</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.635</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.474188e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.675950</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.002965</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.341756e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.533717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.439268</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.940629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.283974</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.159076e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.201605</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.279723</scalar>
                     </list>
                  </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">3.9439 2.4804 2.9058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4910</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3331 -74.7576 -74.7741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7405 -9.9461 -2.4966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0449 5.5307 5.5142 -8.7405 -9.9461 -2.4966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">70.3590 1.9384 1.0091 -0.4987 30.5647 24.9533 -2.2628 0.8769 0.6722 6.7988</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3577.2230 -544.1693 -350.6223 -153.5350 -110.6354 8.5979 2.2460 -4.0591 -6.3079 -653.3455 -600.6045 -147.5839 -21.0879 -10.3820 0.8481</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="109">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="47">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-541.6151815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.944E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.47E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2615759</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2753184</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5587083 -0.9786857 1.1311745</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="270"
                         units="nonsi:unknown">-1.4869645 -0.4197333 -0.080846 -0.3097734 -0.4784857 0.0150124 -0.4420731 -0.1208988 -0.5208671 -1.1512138 -0.3545807 0.09698 -0.4277069 -0.5175032 0.0957413 0.2172651 0.1385441 -0.5233026 0.8018413 0.1151467 0.0138049 0.1756813 0.513937 0.0616201 -0.1397606 -0.0560269 0.2873662 -0.1174028 -0.0077928 0.0154955 0.040446 0.0120146 0.0199426 -0.002219 0.0437267 0.0987207 -0.0572542 -0.0018965 -0.0953237 -0.0540133 0.0620359 -0.0327636 -0.0208078 -0.0015908 -0.0929573 -0.0491889 0.0110404 0.0023931 0.0813123 0.0659809 0.0542183 -0.0380015 0.0432226 0.1238342 -0.0267895 -0.062018 0.0442493 -0.0761082 0.0716269 0.1649087 -0.0104389 0.1549122 -0.2979147 0.1605233 -0.007229 0.0091816 -0.0628075 0.1324409 0.0008653 0.0581814 0.0024786 0.1584812 -0.0619051 0.037715 0.0040119 0.0068768 -0.1642418 -0.0478437 0.0149911 -0.0461026 0.0046179 1.8543932 0.696792 -0.0016919 0.626194 0.4875838 -0.2205552 0.3922398 -0.0477799 0.9132938 -0.014114 -0.0004063 0.0077565 0.0182571 -0.1003177 -0.0315783 -0.0116705 -0.0119314 0.0838409 -0.0759542 -0.0434185 0.0438493 -0.0127691 0.0073395 0.0280615 0.0122824 0.0142287 0.0847587 0.0740078 -0.0151102 -0.0006209 -0.0175594 -0.1372639 -0.0283856 -0.0041113 -0.0509948 0.0548272 0.033297 -0.0031226 -0.0345381 -0.001756 0.076295 -0.0309668 -0.0324197 -0.0098921 -0.1397831 0.0423648 -0.0524508 0.0566207 -0.0727608 -0.033339 0.1045267 0.0626071 0.0809087 0.0236998 0.0098186 0.0673972 0.0408659 0.0997612 -0.0729762 -0.0809331 0.0458686 -0.0497497 0.0466898 0.0585525 -0.0092564 0.0001722 -0.0042877 -0.1926414 -0.0325191 0.003519 -0.0439993 0.0516469 0.0471389 0.0012542 -0.0144283 -0.0115964 0.0615069 -0.0256219 -0.0345426 0.0087198 -0.1725144 0.0195768 0.0551898 0.0200801 0.099115 -0.0362105 0.0318885 0.0272365 -0.0055736 0.0995384 0.0384421 -0.0457874 -0.0395024 -0.0665254 0.0395288 -0.1018932 -0.0515889 -0.0605604 0.0201845 0.028258 -0.0057019 0.0159304 0.008645 0.0187703 -0.0147294 -0.0166864 -0.0094312 -0.2024937 -0.1183498 0.1113128 -0.0467524 0.0763511 0.0460831 0.0140925 -0.0648882 0.0286664 0.0771936 -0.021311 -0.118274 0.0672398 -0.1354877 0.0246937 0.0256622 0.086826 0.051068 0.0375613 0.1085166 -0.008749 -0.0430828 0.0002578 0.076866 0.0043353 -0.031049 -0.0496884 -0.1145227 -0.0387198 -0.1464312 0.0797558 -0.136944 0.0011257 0.0347917 0.0823026 0.0473151 0.0384968 0.0975532 -0.0088771 -0.0390514 -0.0032067 0.0614313 0.0288058 -0.0209377 -0.0460037 -0.1699758 -0.1477698 0.1457051 -0.0522291 0.1011727 0.0259155 0.0090619 -0.0551234 0.0191194 0.0760824 0.0796518 -0.011348 -0.0529913 -0.018058 0.0809233 -0.0193272 0.0238124 0.0216829 -0.1752263 -0.1792807 0.0700581 -0.0377539 0.1199156 0.0437007 0.0381534 -0.0561488 0.0347326 0.0704886 0.092282 0.0105723 0.0204251 -0.0426251 -0.1768204 -0.0645711 0.0053354 -0.0791023 0.0582348</array>
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                         delimiter="|"
                         dictRef="cc:polarizability"
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