<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Aug-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="-4.8602"
                        y3="0.7300"
                        z3="0.1649"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.3565"
                        y3="-0.9548"
                        z3="-0.3672"/>
                  <atom elementType="C" id="a3" x3="2.6365" y3="0.2435" z3="0.3082"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.8434"
                        y3="-0.6558"
                        z3="0.0192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3227"
                        y3="-0.4797"
                        z3="-0.0012"/>
                  <atom elementType="C" id="a6" x3="5.1973" y3="0.0430" z3="0.2436"/>
                  <atom elementType="C" id="a7" x3="0.0805" y3="0.3817" z3="0.2444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2340"
                        y3="-0.3487"
                        z3="-0.0410"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4387"
                        y3="0.5687"
                        z3="0.1935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.3855"
                        y3="-0.8720"
                        z3="-0.0561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.2822"
                        y3="1.3003"
                        z3="-0.6255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7630"
                        y3="-0.1454"
                        z3="-0.0534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.0956"
                        y3="0.1892"
                        z3="-0.0294"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.6516"
                        y3="0.5580"
                        z3="1.3583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6677"
                        y3="1.1485"
                        z3="-0.3062"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2572"
                        y3="-1.3858"
                        z3="0.6140"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.3263"
                        y3="-0.8076"
                        z3="-1.0481"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7906"
                        y3="-1.5446"
                        z3="0.6605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7883"
                        y3="-1.0149"
                        z3="-1.0167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.2652"
                        y3="0.3474"
                        z3="1.2958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0833"
                        y3="0.7246"
                        z3="1.2866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.1394"
                        y3="1.2792"
                        z3="-0.3839"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.3101"
                        y3="-1.2310"
                        z3="0.6056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2397"
                        y3="-0.7044"
                        z3="-1.0783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3763"
                        y3="1.4490"
                        z3="-0.4583"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4259"
                        y3="0.9553"
                        z3="1.2202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.3334"
                        y3="-0.3628"
                        z3="0.1475"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.3871"
                        y3="-1.1887"
                        z3="-1.1046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.3466"
                        y3="-1.7703"
                        z3="0.5687"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.0546"
                        y3="1.0808"
                        z3="-1.6742"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6022"
                        y3="2.0828"
                        z3="-0.2764"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.2905"
                        y3="1.7280"
                        z3="-0.5863"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7947"
                        y3="-0.5103"
                        z3="-1.0872"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8477"
                        y3="-1.0040"
                        z3="0.6237"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.8516"
                        y3="0.9641"
                        z3="0.1706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/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-6217.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=000118945.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">000118945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 13 13 4 5 14 15 6 18 19 7 16 17 10 11 20 8 21 22 9 23 24 12 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4205 1.3625 1.221 1.5326 1.5313 1.0963 1.0943 1.54 1.0973 1.0978 1.5315 1.0972 1.0971 1.5293 1.5308 1.0974 1.5306 1.0972 1.0971 1.5323 1.0965 1.0966 1.5247 1.0971 1.0971 1.0951 1.0953 1.0949 1.0953 1.0939 1.096 1.0968 1.0967 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 4 4 4 5 5 14 3 3 3 6 6 18 3 3 3 7 7 16 4 4 4 10 10 11 5 5 5 8 8 21 7 7 7 9 9 23 8 8 8 12 12 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 1 9 9 33 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 5 14 15 14 15 15 6 18 19 18 19 19 7 16 17 16 17 17 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 2 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">115.7107 111.1256 109.7618 110.913 109.9284 107.554 107.467 113.489 109.0985 109.2908 108.9466 109.2723 106.5067 113.4452 109.1452 109.3393 109.0365 108.8938 106.7644 112.5195 109.7987 108.6601 109.6976 107.8044 108.2454 113.4706 109.0295 108.9494 109.1745 109.2493 106.749 111.159 109.4883 109.6103 109.6905 109.565 107.2438 112.1903 110.1668 110.1822 109.2078 109.0689 105.8166 110.9696 111.2064 110.575 108.1291 107.827 108.0044 111.5588 111.831 110.5635 108.6467 107.6751 106.3401 110.9388 109.1209 109.1427 109.4855 109.4976 108.6167 127.2336 108.5032 124.2633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">13 13 13 12 12 35 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 16 16 16 17 17 17 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 2 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 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 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">12 12 12 13 13 13 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 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">9 33 34 2 35 1 6 18 19 6 18 19 6 18 19 7 16 17 7 16 17 7 16 17 10 11 20 10 11 20 10 11 20 8 21 22 8 21 22 8 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">179.9951 59.287 -59.2675 0.0076 179.9961 179.9868 177.052 -61.2718 54.8166 -61.1393 60.537 176.6254 57.4624 179.1387 -64.7729 -178.9163 59.2878 -57.1628 59.3721 -62.4238 -178.8744 -57.3433 -179.1391 64.4103 -179.7815 -57.2978 60.918 58.4575 -179.0588 -60.843 -57.5359 64.9478 -176.8364 -178.9781 -57.072 59.0781 -57.1216 64.7845 -179.0654 59.0201 -179.0738 -62.9237 -177.8676 61.7255 -58.2597 59.5918 -60.8152 179.1996 -58.0698 -178.4768 61.538 -52.0969 69.8152 -171.8917 72.0446 -166.0433 -47.7501 -170.5692 -48.6571 69.6361 -178.8239 59.8285 -57.5523 59.3508 -61.9967 -179.3776 -57.0472 -178.3947 64.2245 -178.6906 59.4171 -56.965 -57.4615 -179.3538 64.2641 60.0112 -61.8811 -178.2632 -179.7119 -59.2197 59.7609 -57.2739 63.2183 -177.8011 57.9282 178.4205 -62.599</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">195</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7503 NPrTT= 36924 LenC2= 6214 LenP2D= 20077.</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= 174 RedAO= T EigKep= 1.33D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 7 out of a maximum of 195</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="99">0.00244 0.00288 0.00325 0.00340 0.00353 0.00361 0.00368 0.00397 0.00439 0.01328 0.02187 0.03437 0.03460 0.03469 0.03504 0.03515 0.03554 0.03558 0.03640 0.04706 0.04728 0.04805 0.04810 0.04817 0.04881 0.04960 0.05045 0.05200 0.05389 0.05430 0.05469 0.05574 0.05603 0.08234 0.08335 0.08414 0.08438 0.08441 0.08728 0.11055 0.12098 0.12202 0.12243 0.12282 0.12290 0.12503 0.13593 0.15967 0.15992 0.16003 0.16016 0.16049 0.16116 0.16141 0.17218 0.17796 0.20356 0.21750 0.21911 0.21918 0.21933 0.22001 0.23161 0.23440 0.24092 0.28903 0.29210 0.29267 0.29286 0.29357 0.29540 0.29859 0.30141 0.30660 0.33377 0.33645 0.33899 0.33952 0.33990 0.33998 0.34001 0.34001 0.34006 0.34018 0.34033 0.34045 0.34066 0.34077 0.34132 0.34171 0.34209 0.34223 0.34322 0.34342 0.34366 0.35629 0.36594 0.50010 0.94285</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31239709D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048272 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="185">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="185">2.83636 2.61609 2.35763 2.92093 2.92103 2.09873 2.09502 2.93449 2.09867 2.09990 2.91966 2.09803 2.09815 2.92425 2.92566 2.10087 2.92041 2.09752 2.09763 2.92332 2.09741 2.09741 2.88680 2.09202 2.09191 2.09027 2.09293 2.09060 2.09337 2.08771 2.09013 2.08947 2.08935 2.09139 2.02882 1.97196 1.90591 1.91999 1.90670 1.89906 1.85662 2.00581 1.89572 1.90918 1.89450 1.89840 1.85426 1.97569 1.90735 1.90622 1.90878 1.90795 1.85388 1.92760 1.95735 1.87885 1.92679 1.88555 1.88516 1.97645 1.90770 1.90736 1.90732 1.90627 1.85480 1.96532 1.90574 1.90523 1.91450 1.91358 1.85623 1.95088 1.91715 1.91777 1.90453 1.90584 1.86564 1.94259 1.93065 1.94304 1.87981 1.88423 1.88098 1.92769 1.95481 1.93550 1.88341 1.88033 1.87941 1.86884 1.88864 1.88877 1.96239 1.96306 1.88949 2.19502 1.89320 2.19497 3.13471 1.01545 -1.02833 0.00103 -3.14032 -3.14131 -3.06231 -0.93685 1.08001 -0.93661 1.18884 -3.07748 1.09484 -3.06289 -1.04602 -3.13421 1.01705 -1.00417 1.02372 -1.10820 -3.12942 -0.99644 -3.12836 1.13360 3.01454 -1.11152 0.95975 0.88843 3.04554 -1.16636 -1.12200 1.03512 3.10640 3.13823 -1.01413 1.00902 -1.01382 1.11700 3.14015 1.00916 3.13998 -1.12006 -3.10747 1.08654 -1.00439 1.00102 -1.08815 3.10411 -1.05681 3.13721 1.04628 -1.03715 1.06265 -3.12044 1.12042 -3.06296 -0.96286 -3.10470 -1.00489 1.09521 -3.13675 1.01537 -1.00722 1.01540 -1.11566 -3.13825 -1.00693 -3.13799 1.12261 -3.14083 1.02565 -1.02204 -1.01472 -3.13143 1.10406 1.01755 -1.09916 3.13634 -3.13142 -1.05934 1.07914 -1.00742 1.06466 -3.08005 1.02609 3.09817 -1.04653</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="185">-0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="185">-0.00013 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00009 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00007 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00030 -0.00033 -0.00033 -0.00034 -0.00037 -0.00037 -0.00029 -0.00032 -0.00032 0.00004 0.00004 0.00003 0.00008 0.00008 0.00008 0.00004 0.00004 0.00004 0.00018 0.00017 0.00019 0.00021 0.00020 0.00022 0.00022 0.00021 0.00023 0.00005 0.00004 0.00005 0.00007 0.00006 0.00007 0.00006 0.00005 0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 0.00025 0.00030 0.00026 0.00023 0.00028 0.00023 0.00024 0.00029 0.00024 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00003 0.00007 0.00004 0.00001 0.00006 0.00006 0.00004 0.00008 -0.00003 0.00002 -0.00009 -0.00002 0.00004 -0.00007 -0.00004 0.00002 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="185">0.00002 -0.00008 0.00006 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00009 0.00003 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00002 0.00002 0.00004 -0.00009 0.00000 -0.00004 0.00011 -0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00100 -0.00105 -0.00104 0.00006 0.00007 0.00001 -0.00034 -0.00032 -0.00031 -0.00041 -0.00040 -0.00038 -0.00037 -0.00036 -0.00034 0.00014 0.00015 0.00014 0.00019 0.00019 0.00018 0.00015 0.00016 0.00015 -0.00050 -0.00042 -0.00041 -0.00051 -0.00044 -0.00043 -0.00053 -0.00046 -0.00045 0.00036 0.00034 0.00038 0.00032 0.00030 0.00034 0.00039 0.00037 0.00040 -0.00019 -0.00020 -0.00017 -0.00021 -0.00022 -0.00019 -0.00029 -0.00030 -0.00028 -0.00031 -0.00034 -0.00032 -0.00035 -0.00038 -0.00035 -0.00028 -0.00032 -0.00029 0.00003 0.00006 0.00001 0.00005 0.00008 0.00003 0.00002 0.00005 0.00000 0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 0.00004 0.00005 0.00003 -0.00018 -0.00017 -0.00011 -0.00024 -0.00022 -0.00016 -0.00012 -0.00011 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="185">-0.00011 -0.00012 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00014 0.00002 0.00005 -0.00003 0.00006 0.00005 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00004 -0.00012 0.00002 -0.00004 0.00010 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00005 -0.00007 -0.00003 -0.00004 0.00006 0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00000 0.00000 -0.00007 0.00000 0.00003 0.00001 -0.00005 -0.00102 -0.00106 -0.00109 0.00006 0.00007 0.00001 -0.00064 -0.00066 -0.00064 -0.00076 -0.00077 -0.00076 -0.00066 -0.00068 -0.00066 0.00018 0.00019 0.00018 0.00027 0.00027 0.00026 0.00019 0.00020 0.00019 -0.00031 -0.00025 -0.00022 -0.00030 -0.00024 -0.00021 -0.00031 -0.00025 -0.00022 0.00041 0.00038 0.00043 0.00039 0.00036 0.00041 0.00045 0.00042 0.00047 -0.00023 -0.00024 -0.00023 -0.00024 -0.00026 -0.00025 -0.00034 -0.00036 -0.00035 -0.00005 -0.00004 -0.00006 -0.00012 -0.00010 -0.00012 -0.00004 -0.00003 -0.00005 0.00003 0.00007 -0.00001 0.00005 0.00010 0.00002 0.00002 0.00006 -0.00002 0.00010 0.00009 0.00010 0.00008 0.00006 0.00008 0.00010 0.00009 0.00010 -0.00022 -0.00014 -0.00020 -0.00026 -0.00018 -0.00024 -0.00016 -0.00009 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="185">2.83626 2.61598 2.35766 2.92095 2.92106 2.09872 2.09501 2.93442 2.09869 2.09992 2.91965 2.09804 2.09815 2.92428 2.92569 2.10089 2.92043 2.09753 2.09763 2.92329 2.09741 2.09741 2.88684 2.09202 2.09191 2.09027 2.09294 2.09062 2.09338 2.08774 2.09012 2.08946 2.08935 2.09140 2.02894 1.97183 1.90594 1.92004 1.90667 1.89912 1.85667 2.00586 1.89570 1.90916 1.89447 1.89838 1.85430 1.97570 1.90733 1.90618 1.90878 1.90797 1.85392 1.92748 1.95736 1.87881 1.92689 1.88555 1.88520 1.97641 1.90770 1.90737 1.90732 1.90627 1.85483 1.96530 1.90575 1.90527 1.91448 1.91355 1.85628 1.95081 1.91712 1.91773 1.90459 1.90590 1.86567 1.94260 1.93066 1.94306 1.87982 1.88420 1.88096 1.92774 1.95482 1.93548 1.88339 1.88032 1.87940 1.86886 1.88869 1.88877 1.96239 1.96299 1.88949 2.19505 1.89321 2.19492 3.13369 1.01439 -1.02942 0.00109 -3.14025 -3.14130 -3.06295 -0.93751 1.07937 -0.93737 1.18807 -3.07824 1.09418 -3.06356 -1.04668 -3.13403 1.01724 -1.00399 1.02399 -1.10793 -3.12916 -0.99625 -3.12817 1.13379 3.01423 -1.11178 0.95953 0.88812 3.04530 -1.16657 -1.12231 1.03487 3.10618 3.13864 -1.01375 1.00944 -1.01343 1.11736 3.14055 1.00961 3.14040 -1.11959 -3.10770 1.08630 -1.00462 1.00078 -1.08840 3.10386 -1.05715 3.13685 1.04593 -1.03721 1.06261 -3.12050 1.12030 -3.06306 -0.96299 -3.10474 -1.00492 1.09516 -3.13673 1.01544 -1.00722 1.01545 -1.11556 -3.13823 -1.00691 -3.13793 1.12259 -3.14073 1.02574 -1.02194 -1.01465 -3.13137 1.10414 1.01765 -1.09907 3.13644 -3.13164 -1.05948 1.07894 -1.00768 1.06448 -3.08028 1.02593 3.09809 -1.04668</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">0.000058 0.000008 0.003090 0.000483</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.952861e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">12 13 13 4 5 14 15 6 18 19 7 16 17 10 11 20 8 21 22 9 23 24 12 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5009 1.3844 1.2476 1.5457 1.5457 1.1106 1.1086 1.5529 1.1106 1.1112 1.545 1.1102 1.1103 1.5474 1.5482 1.1117 1.5454 1.11 1.11 1.547 1.1099 1.1099 1.5276 1.107 1.107 1.1061 1.1075 1.1063 1.1078 1.1048 1.1061 1.1057 1.1056 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 4 4 4 5 5 14 3 3 3 6 6 18 3 3 3 7 7 16 4 4 4 10 10 11 5 5 5 8 8 21 7 7 7 9 9 23 8 8 8 12 12 25 6 6 6 27 27 28 6 6 6 30 30 31 1 1 1 9 9 33 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 5 14 15 14 15 15 6 18 19 18 19 19 7 16 17 16 17 17 10 11 20 11 20 20 8 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 34 33 34 34 2 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">116.2427 112.9852 109.2008 110.0076 109.2457 108.8082 106.3766 114.9242 108.6168 109.3882 108.5469 108.7703 106.2415 113.1989 109.2832 109.2185 109.3651 109.3175 106.2194 110.4435 112.1476 107.65 110.3968 108.0342 108.0119 113.2422 109.303 109.2835 109.2816 109.221 106.2722 112.6048 109.1907 109.1619 109.6929 109.6403 106.3542 111.777 109.8446 109.88 109.1214 109.1964 106.8935 111.302 110.6183 111.3281 107.7053 107.9582 107.7719 110.4487 112.0025 110.8958 107.9113 107.7352 107.6824 107.0766 108.2111 108.2185 112.4367 112.475 108.2598 125.7653 108.4723 125.7624</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">13 13 13 12 12 35 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 16 16 16 17 17 17 4 4 4 11 11 11 20 20 20 4 4 4 10 10 10 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 2 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 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 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">12 12 12 13 13 13 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 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">9 33 34 2 35 1 6 18 19 6 18 19 6 18 19 7 16 17 7 16 17 7 16 17 10 11 20 10 11 20 10 11 20 8 21 22 8 21 22 8 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 1 33 34 1 33 34 1 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">179.6059 58.1808 -58.9191 0.059 -179.927 -179.9836 -175.4573 -53.6777 61.8802 -53.6641 68.1155 -176.3266 62.7298 -175.4906 -59.9327 -179.577 58.2726 -57.5347 58.655 -63.4953 -179.3026 -57.0917 -179.2421 64.9506 172.7206 -63.6857 54.9897 50.9031 174.4969 -66.8278 -64.2856 59.3081 177.9835 179.8075 -58.1055 57.8124 -58.0878 63.9992 179.9171 57.8205 179.9075 -64.1747 -178.0452 62.2544 -57.5471 57.3542 -62.3463 177.8523 -60.5507 179.7488 59.9474 -59.4246 60.8854 -178.7878 64.1953 -175.4947 -55.1679 -177.8861 -57.5762 62.7506 -179.7228 58.1762 -57.7093 58.1783 -63.9227 -179.8082 -57.6927 -179.7937 64.3207 -179.9562 58.7653 -58.5586 -58.1394 -179.4179 63.2582 58.3012 -62.9773 179.6988 -179.4172 -60.6956 61.8301 -57.721 61.0006 -176.4738 58.7908 177.5123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.8602"
                                 y3="0.7300"
                                 z3="0.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.3565"
                                 y3="-0.9548"
                                 z3="-0.3672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="2.6365" y3="0.2435" z3="0.3082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.8434"
                                 y3="-0.6558"
                                 z3="0.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3227"
                                 y3="-0.4797"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="5.1973" y3="0.0430" z3="0.2436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.0805" y3="0.3817" z3="0.2444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2340"
                                 y3="-0.3487"
                                 z3="-0.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4387"
                                 y3="0.5687"
                                 z3="0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.3855"
                                 y3="-0.8720"
                                 z3="-0.0561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.2822"
                                 y3="1.3003"
                                 z3="-0.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7630"
                                 y3="-0.1454"
                                 z3="-0.0534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.0956"
                                 y3="0.1892"
                                 z3="-0.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.6516"
                                 y3="0.5580"
                                 z3="1.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6677"
                                 y3="1.1485"
                                 z3="-0.3062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.2572"
                                 y3="-1.3858"
                                 z3="0.6140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.3263"
                                 y3="-0.8076"
                                 z3="-1.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7906"
                                 y3="-1.5446"
                                 z3="0.6605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7883"
                                 y3="-1.0149"
                                 z3="-1.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.2652"
                                 y3="0.3474"
                                 z3="1.2958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.0833"
                                 y3="0.7246"
                                 z3="1.2866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.1394"
                                 y3="1.2792"
                                 z3="-0.3839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.3101"
                                 y3="-1.2310"
                                 z3="0.6056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.2397"
                                 y3="-0.7044"
                                 z3="-1.0783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3763"
                                 y3="1.4490"
                                 z3="-0.4583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4259"
                                 y3="0.9553"
                                 z3="1.2202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.3334"
                                 y3="-0.3628"
                                 z3="0.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.3871"
                                 y3="-1.1887"
                                 z3="-1.1046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.3466"
                                 y3="-1.7703"
                                 z3="0.5687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.0546"
                                 y3="1.0808"
                                 z3="-1.6742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.6022"
                                 y3="2.0828"
                                 z3="-0.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.2905"
                                 y3="1.7280"
                                 z3="-0.5863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7947"
                                 y3="-0.5103"
                                 z3="-1.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.8477"
                                 y3="-1.0040"
                                 z3="0.6237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.8516"
                                 y3="0.9641"
                                 z3="0.1706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.315296 0.000000 7.513836 9.097590 0.000000 8.814438 10.211595 1.532602 0.000000 6.302318 7.702583 1.531280 2.526926 0.000000 10.081243 11.612880 2.569449 1.540040 3.917355 0.000000 4.953600 6.602670 2.560528 3.909800 1.531467 5.127998 0.000000 3.788841 5.168537 3.931083 5.087035 2.560363 6.449500 1.530636 0.000000 2.427035 4.240825 5.086901 6.402700 3.909627 7.654238 2.526644 1.532291 0.000000 11.361383 12.746066 3.928366 2.552388 5.078273 1.529335 6.435456 7.637464 8.944519 0.000000 10.189124 11.857973 2.998058 2.512391 4.385863 1.530799 5.353339 6.746977 7.798609 2.502074 0.000000 1.420503 2.734930 6.421495 7.623851 5.096943 8.967200 3.890888 2.537189 1.524686 10.174478 9.177853 0.000000 1.362509 1.221030 8.738792 9.974974 7.448449 11.297145 6.185162 4.891281 3.683290 12.526161 11.447454 2.356598 0.000000 7.607952 9.295794 1.096288 2.164922 2.165880 2.826370 2.807563 4.228242 5.221880 4.241160 3.377355 6.605661 8.864267 0.000000 7.554228 9.266271 1.094297 2.177993 2.133796 2.814833 2.754042 4.187505 5.163447 4.238751 2.638296 6.564449 8.819994 1.766213 0.000000 6.488519 7.688754 2.156525 2.752293 1.097168 4.207500 2.155292 2.776811 4.201972 5.197354 4.995210 5.214060 7.547069 2.505333 3.042853 0.000000 6.489096 7.714318 2.158931 2.738241 1.097056 4.168531 2.153371 2.789261 4.196546 5.155940 4.502330 5.227706 7.557510 3.067906 2.485175 1.761155 0.000000 8.958558 10.216050 2.157166 1.097278 2.768102 2.161732 4.201025 5.212378 6.594566 2.774781 3.460076 7.715198 10.060764 2.491018 3.073793 2.538798 3.087921 0.000000 8.901540 10.165748 2.159994 1.097760 2.719717 2.166285 4.157962 5.159390 6.538188 2.772836 2.782971 7.661991 10.005803 3.067039 2.537884 3.033680 2.470911 1.758860 0.000000 10.195540 11.812079 2.810020 2.158155 4.231975 1.097449 5.290343 6.671671 7.785507 2.137672 2.144691 9.141750 11.438923 2.622816 3.155182 4.419604 4.726820 2.481474 3.063454 0.000000 5.069165 6.857584 2.776248 4.201209 2.155198 5.263594 1.097164 2.156333 2.753118 6.638501 5.569212 4.164916 6.340135 2.574696 3.065261 2.506835 3.056716 4.391508 4.696603 5.195619 0.000000 5.059526 6.869334 2.790553 4.198372 2.154156 5.244454 1.097149 2.157282 2.735836 6.614294 5.148515 4.167426 6.339479 3.141105 2.532868 3.057369 2.490909 4.732428 4.356352 5.473890 1.761050 0.000000 4.079577 5.146725 4.223535 5.218552 2.804335 6.640811 2.159869 1.096511 2.163905 7.732334 7.168089 2.762160 5.032018 4.411592 4.724012 2.571976 3.140795 5.110626 5.354646 6.797227 2.495936 3.062885 0.000000 4.087918 5.172041 4.224432 5.200459 2.788643 6.613698 2.161499 1.096607 2.162374 7.695236 6.838057 2.780278 5.047621 4.761606 4.392852 3.092361 2.568252 5.388254 5.037955 7.004024 3.063515 2.513718 1.765724 0.000000 2.659906 4.650650 5.212381 6.583529 4.196597 7.734915 2.769257 2.170418 1.097117 9.072924 7.661768 2.151509 3.950221 5.419750 5.055232 4.731621 4.375998 6.945791 6.662200 7.917254 3.101462 2.522521 3.074259 2.512646 0.000000 2.662749 4.649509 5.192908 6.583477 4.195598 7.739458 2.750135 2.170637 1.097149 9.088935 7.933501 2.149752 3.951596 5.094892 5.320901 4.406070 4.725675 6.723662 6.892147 7.715457 2.520658 3.042830 2.530346 3.073236 1.750303 0.000000 12.242483 13.712357 4.738596 3.504627 6.013675 2.176426 7.291655 8.569485 9.816504 1.095104 2.751518 11.100348 13.441504 4.922719 4.925305 6.179349 6.141055 3.769781 3.787919 2.469904 7.419160 7.398120 8.699064 8.667025 9.895852 9.906160 0.000000 11.480192 12.767060 4.256078 2.831487 5.231474 2.179530 6.637707 7.740672 9.092209 1.095287 2.765043 10.257584 12.604462 4.803207 4.464738 5.413715 5.075443 3.159756 2.606088 3.062708 7.008313 6.756012 7.885015 7.642206 9.174549 9.363247 1.773513 0.000000 11.489426 12.763608 4.229432 2.794650 5.218238 2.171322 6.633271 7.736807 9.099076 1.094911 3.462318 10.258232 12.609746 4.438184 4.776939 5.104105 5.361366 2.567587 3.103066 2.486514 6.780032 6.981134 7.675758 7.835860 9.354550 9.209240 1.769814 1.771957 0.000000 10.090025 11.664695 3.237003 2.711160 4.377347 2.185257 5.376936 6.652616 7.739515 2.864083 1.095333 9.048792 11.306073 3.904329 2.751963 5.073482 4.225905 3.733798 2.535307 3.066452 5.797158 5.085610 7.145020 6.569646 7.538717 8.021919 3.255073 2.692700 3.850797 0.000000 9.568794 11.372263 2.754770 2.857112 4.171002 2.187539 4.859089 6.326835 7.217172 3.458256 1.093882 8.659745 10.866906 2.966833 2.148510 4.900308 4.436378 3.833341 3.287282 2.433720 4.970728 4.535848 6.834800 6.522218 7.009583 7.273600 3.690543 3.817656 4.313178 1.778346 0.000000 11.220446 12.930276 4.044204 3.469500 5.467661 2.173257 6.408329 7.824841 8.840305 2.655209 1.095962 10.240433 12.493739 4.288585 3.679532 6.039088 5.593372 4.302781 3.737613 2.549431 6.560785 6.170771 8.242902 7.928590 8.672234 8.935107 2.448989 2.963968 3.684464 1.769136 1.752791 0.000000 2.059463 2.697925 6.623873 7.719188 5.231454 9.106769 4.193566 2.770890 2.154801 10.238675 9.267230 1.096768 2.627238 6.976856 6.717454 5.402062 5.129772 7.852452 7.600097 9.407238 4.711559 4.378822 3.091637 2.562378 2.499246 3.057072 11.197359 10.204390 10.352563 9.010343 8.825502 10.342734 0.000000 2.059711 2.697847 6.610646 7.722673 5.234351 9.113326 4.182677 2.775369 2.154933 10.256604 9.498704 1.096737 2.627417 6.724610 6.924479 5.119167 5.440934 7.657495 7.810219 9.237042 4.345142 4.703746 2.547797 3.128614 3.058259 2.493228 11.209590 10.381342 10.223209 9.427496 9.040980 10.569344 1.781496 0.000000 2.005121 2.053419 9.516419 10.818042 8.302605 12.084277 6.956914 5.772837 4.430638 13.365757 12.164535 3.289471 1.100911 9.585737 9.533017 8.454068 8.455897 10.944862 10.887313 12.184549 7.028204 7.020031 5.976279 5.986407 4.545212 4.548468 14.246944 13.473079 13.484358 12.048838 11.516980 13.186024 3.619469 3.619687 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9484076 0.1412992 0.1385504</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.89386 -9.89116 -9.88666 -9.88264 -9.88059 -9.87959 -9.87191 -9.87060 -1.03670 -0.95859 -0.74595 -0.73445 -0.70697 -0.66993 -0.62424 -0.60999 -0.57577 -0.53263 -0.52983 -0.51521 -0.49382 -0.47567 -0.45673 -0.43110 -0.41372 -0.41081 -0.39306 -0.39014 -0.37934 -0.36855 -0.36422 -0.35188 -0.33850 -0.33572 -0.32535 -0.31290 -0.30841 -0.30282 -0.29557 -0.29002 -0.28771 -0.27892 -0.27261 -0.26793 -0.26445 -0.25786 -0.23743</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6087 -2.4404 -1.5396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.9313 2.8025 8.1289 -9.6087 -2.4404 -1.5396</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.2088 -0.4169 1.0901 -8.3970 81.3329 29.9347 -23.3621 -1.7272 2.9309 8.5118</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10031.3571 -391.4821 -177.1432 -533.0559 -126.1829 -6.8034 -3.8558 19.3923 6.2610 -1735.2211 -1573.2707 -93.6732 -40.8677 7.2780 -2.8727</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>
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                                 z3="0.253541">
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                              </property>
                           </atom>
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                                 y3="-0.931402"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.63429"
                                 y3="0.278236"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.587157"
                                 z3="-0.106145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.069755">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="H"
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                                 y3="0.620406"
                                 z3="1.240507">
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                                 id="a17"
                                 x3="1.282035"
                                 y3="-0.824572"
                                 z3="-1.122205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.798772"
                                 y3="-1.53314"
                                 z3="0.469714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.888397"
                                 y3="-0.876055"
                                 z3="-1.179134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.197845"
                                 y3="0.398236"
                                 z3="1.304809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.080767"
                                 y3="0.743378"
                                 z3="1.261864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.092127"
                                 y3="1.303455"
                                 z3="-0.423602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.307783"
                                 y3="-1.264261"
                                 z3="0.586626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.291702"
                                 y3="-0.708459"
                                 z3="-1.101068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.483986"
                                 y3="1.427624"
                                 z3="-0.41237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.498948"
                                 y3="0.875287"
                                 z3="1.278168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.368222"
                                 y3="-0.474974"
                                 z3="0.35865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.47457"
                                 y3="-1.274653"
                                 z3="-0.966932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.243744"
                                 y3="-1.818958"
                                 z3="0.720946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.513379"
                                 y3="1.08166"
                                 z3="-1.697774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.730469"
                                 y3="2.11884"
                                 z3="-0.468251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.482792"
                                 y3="1.792259"
                                 z3="-0.374054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.903324"
                                 y3="-0.569066"
                                 z3="-1.081215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.928857"
                                 y3="-1.11301"
                                 z3="0.625992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.944632"
                                 y3="1.02248"
                                 z3="0.311837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.343491 0.000000 7.588029 9.235022 0.000000 8.925509 10.397134 1.545689 0.000000 6.367864 7.831787 1.545744 2.577681 0.000000 10.199081 11.803088 2.612196 1.552867 3.982987 0.000000 5.008100 6.716643 2.580298 3.960952 1.545016 5.191293 0.000000 3.835041 5.274708 3.963371 5.158323 2.580666 6.531016 1.545415 0.000000 2.435791 4.286301 5.153041 6.498893 3.958603 7.763877 2.572782 1.546955 0.000000 11.458898 12.911814 3.953878 2.546492 5.113993 1.547445 6.478778 7.691750 9.029699 0.000000 10.498548 12.227902 3.164089 2.573129 4.604837 1.548194 5.590479 7.006921 8.101558 2.541933 0.000000 1.500939 2.797239 6.471800 7.703916 5.126277 9.061996 3.927781 2.545619 1.527629 10.236168 9.466962 0.000000 1.384377 1.247605 8.855343 10.135605 7.560075 11.460905 6.280628 4.983892 3.723261 12.670545 11.796364 2.450893 0.000000 7.670142 9.431529 1.110600 2.179845 2.180476 2.813165 2.814170 4.255428 5.276610 4.204329 3.470089 6.657365 8.971022 0.000000 7.640588 9.405193 1.108636 2.188797 2.173333 2.894369 2.794229 4.237108 5.251838 4.335920 2.858877 6.634883 8.940943 1.776741 0.000000 6.566788 7.843117 2.180688 2.807978 1.110230 4.240388 2.181110 2.811860 4.252939 5.167179 5.169585 5.249627 7.679499 2.531454 3.090446 0.000000 6.556890 7.832793 2.179895 2.801181 1.110293 4.281827 2.180540 2.809043 4.247898 5.256948 4.771232 5.244685 7.667778 3.095660 2.532897 1.775943 0.000000 9.027184 10.353536 2.172215 1.110569 2.761807 2.177582 4.216438 5.230772 6.642953 2.696555 3.517031 7.739194 10.179412 2.552881 3.094369 2.531575 3.061085 0.000000 9.085409 10.432613 2.182737 1.111221 2.838821 2.180987 4.268296 5.307482 6.702015 2.809381 2.800633 7.813691 10.244206 3.096874 2.520259 3.183149 2.607492 1.777215 0.000000 10.197903 11.891090 2.800282 2.166616 4.217421 1.111733 5.256662 6.651975 7.786339 2.166961 2.167322 9.131967 11.486084 2.543330 3.186778 4.373006 4.766469 2.526856 3.083577 0.000000 5.121774 6.977473 2.810304 4.253034 2.180105 5.299499 1.109961 2.180178 2.800371 6.640422 5.770885 4.218114 6.434106 2.587299 3.117895 2.535971 3.096013 4.430982 4.804069 5.128885 0.000000 5.111888 6.968975 2.807723 4.246821 2.179895 5.330405 1.110017 2.179435 2.795601 6.708470 5.414192 4.215052 6.423035 3.139389 2.563632 3.096265 2.536223 4.752211 4.442157 5.465819 1.776122 0.000000 4.151625 5.287257 4.252180 5.279049 2.809784 6.692902 2.178954 1.109901 2.186804 7.729583 7.391982 2.779955 5.158418 4.445555 4.773502 2.584015 3.133782 5.114965 5.501718 6.752990 2.532712 3.094103 0.000000 4.145265 5.280450 4.247276 5.269526 2.805670 6.713441 2.178580 1.109900 2.186124 7.783402 7.113581 2.780412 5.149985 4.785893 4.428876 3.131452 2.576442 5.390769 5.183398 7.009083 3.094342 2.534116 1.776932 0.000000 2.642602 4.665470 5.279578 6.683870 4.253815 7.865702 2.813046 2.186629 1.107047 9.202605 7.989717 2.160360 3.955082 5.467743 5.142738 4.792694 4.445128 7.001231 6.819247 7.938442 3.138345 2.579128 3.102852 2.541396 0.000000 2.652729 4.675204 5.282326 6.690798 4.256172 7.847068 2.811946 2.187041 1.106989 9.156469 8.237237 2.161283 3.967090 5.170425 5.440924 4.454301 4.790317 6.790832 7.064255 7.711609 2.583136 3.129379 2.544557 3.102653 1.778544 0.000000 12.366991 13.899629 4.796646 3.519230 6.076558 2.204936 7.364353 8.649832 9.932211 1.106125 2.783665 11.191423 13.609308 4.908903 5.064889 6.165490 6.273502 3.724651 3.825549 2.523539 7.443600 7.531022 8.714816 8.785191 10.063814 10.001488 0.000000 11.651878 13.003515 4.299387 2.817262 5.306182 2.197323 6.734359 7.853931 9.243234 1.107528 2.814186 10.383192 12.824461 4.793375 4.579149 5.422781 5.214316 3.048058 2.625299 3.096674 7.065458 6.904884 7.935909 7.788039 9.373662 9.496669 1.787531 0.000000 11.477953 12.823914 4.208834 2.789448 5.178199 2.205395 6.590250 7.694765 9.078104 1.106298 3.514766 10.209724 12.646742 4.362048 4.828585 4.991907 5.385589 2.474408 3.169705 2.520069 6.696301 6.992985 7.573063 7.831724 9.380723 9.165376 1.789414 1.788430 0.000000 10.640874 12.267317 3.532300 2.825040 4.770632 2.195997 5.821348 7.128305 8.272597 2.827311 1.107763 9.565334 11.896723 4.118156 3.125863 5.400532 4.676458 3.804610 2.596575 3.095502 6.195737 5.573390 7.566377 7.061849 8.107391 8.549631 3.176859 2.647683 3.846716 0.000000 9.798809 11.645937 2.864911 2.859034 4.311790 2.213373 5.028430 6.505085 7.449000 3.517408 1.104771 8.872434 11.126560 3.071009 2.274203 5.027789 4.580723 3.883915 3.191213 2.514490 5.148293 4.709677 7.001330 6.682860 7.247707 7.540614 3.790697 3.847904 4.382972 1.788972 0.000000 11.491106 13.273210 4.173139 3.535458 5.657681 2.200401 6.602728 8.052391 9.104185 2.760385 1.106050 10.499193 12.807207 4.307572 3.876618 6.172437 5.869873 4.355937 3.807748 2.532385 6.690464 6.409523 8.423674 8.199080 8.974270 9.178362 2.541887 3.123703 3.781145 1.788002 1.784984 0.000000 2.124309 2.740311 6.712677 7.845796 5.308273 9.259930 4.274388 2.835364 2.201262 10.373117 9.609387 1.105699 2.704549 7.067448 6.819444 5.492403 5.191812 7.915624 7.798381 9.458333 4.804738 4.461212 3.162566 2.615414 2.539418 3.102437 11.363530 10.402479 10.381377 9.580152 9.063274 10.674612 0.000000 2.124359 2.749573 6.723502 7.862327 5.320455 9.253455 4.280582 2.844882 2.201687 10.342833 9.825623 1.105635 2.709934 6.845584 7.055710 5.209632 5.503889 7.740619 8.026462 9.275848 4.464033 4.807210 2.625730 3.178204 3.101720 2.534423 11.318240 10.525912 10.197509 9.968564 9.307317 10.855557 1.791950 0.000000 2.027857 2.096478 9.608636 10.953241 8.394297 12.219618 7.030324 5.849486 4.460590 13.486550 12.486259 3.390324 1.106715 9.662823 9.628978 8.566540 8.552551 11.044313 11.098736 12.198993 7.094835 7.080663 6.089233 6.078492 4.537178 4.551876 14.391051 13.674320 13.497200 12.619194 11.752383 13.466949 3.704479 3.708626 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9028165 0.1366084 0.1339475</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= 164 164 164 164 164 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 7503 NPrTT= 36924 LenC2= 6157 LenP2D= 19877.</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= 174 RedAO= T EigKep= 1.40D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 163 164 164 164 164 MxSgAt= 35 MxSgA2= 35.</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">-581.636780680360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.773283348808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136502668448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.881004797161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107721448353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.094155264627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.786849532535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.949313887122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.855158622495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.023191667271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073877780150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030481850670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007290183399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030786731319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304880649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030813242909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026511589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841382516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028139607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841036594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000345922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841568613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000532018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841599941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841616385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841617273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841617286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030841617282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-582.030841617</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">5.797769200334e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.873683673402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.527423270805e+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=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   402653184 MDV=   286633724</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633724 LenY=   286603007</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=  15225 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">8.38067693e-01 4.43165555e-01 1.95619211e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010837445 0.027086757 0.007496873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004004076 -0.038393989 -0.011192585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003770547 -0.007642809 -0.004236062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004369529 0.004076830 0.004984458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400916 0.001782592 0.003811980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907984 0.001652469 -0.007329335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002322965 -0.003221997 -0.000731399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001869841 0.005488016 0.001539586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007272320 0.003877192 0.001149957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453855 -0.003603445 0.002988345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441696 0.007163007 0.003064353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033179692 -0.019864740 -0.004928288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015628787 0.032862253 0.008997298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099513 0.003227307 0.007717179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002173800 0.007009596 -0.003483354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584131 -0.007595521 0.003655637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894749 -0.003175568 -0.007506103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001230817 -0.007112169 0.004342003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507329 -0.002156228 -0.007810997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694724 0.002290256 0.008307517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292837 0.003327637 0.007363560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034605 0.007158640 -0.003967026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289843 -0.007178626 0.003943238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286296 -0.003670781 -0.007303676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916159 0.004924175 -0.005088099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687003 0.001422624 0.007029995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006164772 0.002856205 0.000800695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115652 -0.002061724 -0.007208478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859451 -0.007360027 0.003400471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002064 -0.002061368 -0.006810430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005178852 0.004926008 0.000330301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006851341 0.002663682 -0.000667610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038638 -0.005449988 -0.005671991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202804 -0.007575022 0.001845231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244071 0.004328754 0.001166757</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038393989</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008315060</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">-582.040603777825</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613645401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009867576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613358603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000286798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613686184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613695479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613696372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613696532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040613696527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-582.040613697</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">5.789783882567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.850475605365e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.417067213138e+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=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   402653184 MDV=   286633724</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633724 LenY=   286603007</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=  15225 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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.812764 -18.769303 -10.026947 -9.957881 -9.902536 -9.899642 -9.897296 -9.892952 -9.889488 -9.886737 -9.884720 -9.877174 -9.876957 -1.011226 -0.936933 -0.740347 -0.728348 -0.701734 -0.663016 -0.617533 -0.607783 -0.571217 -0.531748 -0.528243 -0.514465 -0.492071 -0.463249 -0.446980 -0.424086 -0.407620 -0.404959 -0.388686 -0.386128 -0.377420 -0.366558 -0.360141 -0.351250 -0.335919 -0.332242 -0.324209 -0.311404 -0.306583 -0.304693 -0.299126 -0.290343 -0.287477 -0.278646 -0.270741 -0.270002 -0.262911 -0.259242 -0.234113 -0.055055 0.046430 0.078182 0.080067 0.086465 0.096619 0.105578 0.115782 0.118529 0.121031 0.126435 0.133825 0.145498 0.146213 0.150323 0.156757 0.162363 0.167107 0.172687 0.177155 0.181488 0.185635 0.190643 0.193025 0.196556 0.201265 0.207699 0.217350 0.221158 0.228775 0.229822 0.231954 0.244655 0.247601 0.254301 0.256475 0.274651 0.289732 0.294413 0.295997 0.304510 0.308389 0.320753 0.328372 0.334706 0.340654 0.347482 0.351884 0.358418 0.367913 0.383120 0.394483 0.404812 0.418824 0.431120 0.444278 0.456939 0.475355 0.481811 0.488327 0.494042 0.506176 0.522619 0.535312 0.542098 0.558741 0.587172 0.622641 0.675761 0.676168 0.743293 0.786806 0.812682 0.816102 0.842978 0.858371 0.894670 0.902969 0.942166 0.958865 0.970215 0.976684 0.978465 0.994370 1.006378 1.017604 1.037592 1.050399 1.053994 1.074224 1.100055 1.108426 1.126380 1.127769 1.137289 1.147266 1.156779 1.174614 1.178142 1.203574 1.224315 1.252119 1.284380 1.302393 1.336778 1.427734 1.533593 1.569644 1.684614 22.365329 22.468354 22.517896 22.558998 22.597585 22.634457 22.639760 22.660183 22.673860 22.685167 22.693451 41.462474 41.488900</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.116020 29.117818 15.957513 15.959046 15.957149 15.958298 15.960167 15.958112 15.958067 15.957973 15.957947 15.957060 15.957316 2.517763 2.833472 1.351217 1.353513 1.419423 1.481746 1.530893 1.337386 1.551146 1.616748 1.266039 1.265221 1.237914 1.572085 0.980428 0.928130 1.517312 1.739829 1.144649 1.024750 1.255375 1.276036 1.240726 1.225884 1.222011 1.044428 1.291711 1.389631 1.322846 1.542373 1.429982 1.178044 1.123934 1.080070 1.091956 1.210829 2.254410 1.503611 2.363187 2.259986 2.131569 0.970404 1.150772 0.988536 1.158876 1.077185 1.053821 1.245537 1.300381 1.156242 1.227198 1.156032 1.148083 0.945618 1.255073 1.099888 1.068726 1.206780 1.195791 1.326026 1.090382 1.156612 1.194235 1.199219 1.216212 1.222099 1.220156 1.901409 1.638777 1.490029 1.869432 1.473649 1.152900 1.439765 1.486200 1.464466 1.475214 1.528583 1.186998 1.272477 1.516181 1.437226 1.376961 1.394211 1.579084 1.372540 1.519867 1.351232 1.690234 1.523997 1.700118 1.587655 2.394600 2.394358 2.125212 1.844966 2.449841 2.424394 2.225146 2.873236 2.644094 2.265834 1.635131 1.834311 1.421651 2.366127 2.553390 2.503619 2.318767 2.165136 2.231509 2.703522 2.792508 3.050060 2.977112 2.824828 2.984450 3.079999 3.142717 3.019263 3.020098 2.653713 2.782719 2.943655 2.985317 2.826168 2.559641 2.732668 2.587414 2.641979 2.641501 2.620198 2.642355 2.599797 2.676594 2.569970 2.652106 2.595412 2.622166 2.732783 2.633795 2.808021 2.749871 2.817465 2.918837 3.130893 4.608888 4.977644 57.396143 57.414124 57.412499 57.412003 57.409054 57.401033 57.397292 57.387771 57.378172 57.376613 57.372076 105.848690 105.851662</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.789783882567D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1245.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-23T02:29:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.187439 -0.211779 -0.398138 -0.403208 -0.397003 -0.020538 -0.388392 -0.389956 -0.402729 -0.729582 -0.740151 -0.323364 -0.011696 0.201084 0.214213 0.198219 0.198947 0.200546 0.194674 0.204919 0.200799 0.199353 0.201224 0.201902 0.217641 0.216951 0.215041 0.209924 0.214863 0.210587 0.225327 0.212998 0.229503 0.229513 0.205750</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.89964 -9.89730 -9.89295 -9.88949 -9.88674 -9.88472 -9.87717 -9.87696 -1.01123 -0.93693 -0.74035 -0.72835 -0.70173 -0.66302 -0.61753 -0.60778 -0.57122 -0.53175 -0.52824 -0.51447 -0.49207 -0.46325 -0.44698 -0.42409 -0.40762 -0.40496 -0.38869 -0.38613 -0.37742 -0.36656 -0.36014 -0.35125 -0.33592 -0.33224 -0.32421 -0.31140 -0.30658 -0.30469 -0.29913 -0.29034 -0.28748 -0.27865 -0.27074 -0.27000 -0.26291 -0.25924 -0.23411</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05505 0.04643 0.07818 0.08007 0.08647 0.09662 0.10558 0.11578 0.11853 0.12103 0.12644 0.13382 0.14550 0.14621 0.15032 0.15676 0.16236 0.16711 0.17269 0.17716 0.18149 0.18564 0.19064 0.19302 0.19656 0.20126 0.20770 0.21735 0.22116 0.22878 0.22982 0.23195 0.24465 0.24760 0.25430 0.25647 0.27465 0.28973 0.29441 0.29600 0.30451 0.30839 0.32075 0.32837 0.33471 0.34065 0.34748 0.35188 0.35842 0.36791 0.38312 0.39448 0.40481 0.41882 0.43112 0.44428 0.45694 0.47535 0.48181 0.48833 0.49404 0.50618 0.52262 0.53531 0.54210 0.55874 0.58717 0.62264 0.67576 0.67617 0.74329 0.78681 0.81268 0.81610 0.84298 0.85837 0.89467 0.90297 0.94217 0.95886 0.97021 0.97668 0.97846 0.99437 1.00638 1.01760 1.03759 1.05040 1.05399 1.07422 1.10006 1.10843 1.12638 1.12777 1.13729 1.14727 1.15678 1.17461 1.17814 1.20357 1.22432 1.25212 1.28438 1.30239 1.33678 1.42773 1.53359 1.56964 1.68461 22.36533 22.46835 22.51790 22.55900 22.59759 22.63446 22.63976 22.66018 22.67386 22.68517 22.69345 41.46247 41.48890</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-18.81276 -18.76930 -10.02695 -9.95788 -9.90254 -9.89964 -9.89730 -9.89295 -9.88949 -9.88674 -9.88472 -9.87717 -9.87696 -1.01123 -0.93693 -0.74035 -0.72835 -0.70173 -0.66302 -0.61753 -0.60778 -0.57122 -0.53175 -0.52824 -0.51447 -0.49207 -0.46325 -0.44698 -0.42409 -0.40762 -0.40496 -0.38869 -0.38613 -0.37742 -0.36656 -0.36014 -0.35125 -0.33592 -0.33224 -0.32421 -0.31140 -0.30658 -0.30469 -0.29913 -0.29034 -0.28748 -0.27865 -0.27074 -0.27000 -0.26291 -0.25924 -0.23411 -0.05505 0.04643 0.07818 0.08007 0.08647 0.09662 0.10558 0.11578 0.11853 0.12103 0.12644 0.13382 0.14550 0.14621 0.15032 0.15676 0.16236 0.16711 0.17269 0.17716 0.18149 0.18564 0.19064 0.19302 0.19656 0.20126 0.20770 0.21735 0.22116 0.22878 0.22982 0.23195 0.24465 0.24760 0.25430 0.25647 0.27465 0.28973 0.29441 0.29600 0.30451 0.30839 0.32075 0.32837 0.33471 0.34065 0.34748 0.35188 0.35842 0.36791 0.38312 0.39448 0.40481 0.41882 0.43112 0.44428 0.45694 0.47535 0.48181 0.48833 0.49404 0.50618 0.52262 0.53531 0.54210 0.55874 0.58717 0.62264 0.67576 0.67617 0.74329 0.78681 0.81268 0.81610 0.84298 0.85837 0.89467 0.90297 0.94217 0.95886 0.97021 0.97668 0.97846 0.99437 1.00638 1.01760 1.03759 1.05040 1.05399 1.07422 1.10006 1.10843 1.12638 1.12777 1.13729 1.14727 1.15678 1.17461 1.17814 1.20357 1.22432 1.25212 1.28438 1.30239 1.33678 1.42773 1.53359 1.56964 1.68461 22.36533 22.46835 22.51790 22.55900 22.59759 22.63446 22.63976 22.66018 22.67386 22.68517 22.69345 41.46247 41.48890</array>
                        <matrix cols="174"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="174">0.58054 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09536 0.08473 0.01016 -0.00871 -0.00958 0.00511 0.00424 0.00010 0.01540 0.03406 0.01716 -0.01449 -0.00236 0.01745 -0.00011 0.00084 -0.01604 0.01767 0.00212 -0.00365 -0.00375 -0.00173 -0.00526 0.01344 0.00739 -0.00267 0.01098 -0.02092 -0.00956 -0.01820 -0.01943 0.00299 -0.00006 -0.00085 0.00156 0.00019 -0.00017 0.00621 0.00665 0.00001 -0.05492 -0.01169 -0.01371 0.00684 0.00899 -0.00184 0.00238 0.00014 -0.00664 -0.01299 0.00092 -0.01103 0.00208 0.00729 0.00140 0.01201 0.00041 -0.00618 0.01898 0.00760 0.00602 -0.00134 0.00875 0.00878 0.00040 -0.00867 -0.00093 0.01943 0.00941 -0.00043 -0.00959 0.00166 -0.00005 -0.00659 0.00097 -0.00440 0.00564 -0.00081 0.00038 0.00229 0.00212 -0.00635 -0.00899 -0.00372 0.00318 0.00215 -0.00315 -0.00573 0.00324 0.00225 0.00006 0.00309 -0.00254 0.00308 0.00134 -0.00206 0.00263 -0.00645 -0.00113 -0.01234 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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13245 0.85926 0.95882 0.87451 0.98867 1.18379 1.23494 0.14370 0.39529 0.45199 1.13257 0.85916 0.97956 0.85885 1.29260 1.06851 1.00562 0.43484 0.23720 0.36486 1.17430 0.81421 0.72329 0.62097 0.85909 0.88449 0.91036 0.05035 0.15569 0.19933 1.17433 0.81419 0.72420 0.62667 0.85902 0.88108 0.90695 0.04225 0.14733 0.19937 1.17431 0.81421 0.72298 0.62258 0.85873 0.88104 0.91164 0.04672 0.14823 0.20111 1.17436 0.81418 0.72481 0.54487 0.85361 0.85159 0.89339 0.02375 0.01355 0.12836 1.17431 0.81422 0.72380 0.61949 0.85646 0.88228 0.91315 0.04588 0.14680 0.20233 1.17430 0.81424 0.72263 0.62267 0.85487 0.88318 0.91513 0.05895 0.14421 0.19099 1.17427 0.81422 0.72463 0.61736 0.85088 0.89013 0.92888 0.04695 0.13840 0.20307 1.17428 0.81430 0.72537 0.69504 0.88909 0.89437 0.91362 0.18486 0.19125 0.23295 1.17427 0.81434 0.72552 0.69215 0.91544 0.88789 0.89602 0.23250 0.17761 0.20007 1.17445 0.81414 0.74830 0.62772 0.76523 0.84349 0.96384 0.04591 0.10454 0.22412 1.17466 0.81417 0.81782 0.34617 0.83843 0.89043 0.73098 0.11981 0.10246 0.15437 0.51342 0.29758 0.51528 0.28091 0.51370 0.29373 0.51358 0.29228 0.51412 0.29680 0.51284 0.29859 0.51649 0.29153 0.51367 0.29037 0.51359 0.29095 0.51327 0.29036 0.51330 0.29037 0.51196 0.27237 0.51209 0.27205 0.51133 0.27674 0.51012 0.28410 0.51167 0.27592 0.50988 0.28685 0.51324 0.26510 0.51125 0.27800 0.51252 0.25239 0.51260 0.25227 0.50757 0.28391</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.223422 -0.233775 -0.392081 -0.375380 -0.381553 -0.022481 -0.378711 -0.381182 -0.388793 -0.715135 -0.715810 -0.311747 0.010705 0.188999 0.203804 0.192574 0.194149 0.189078 0.188575 0.191986 0.195962 0.195467 0.196370 0.196329 0.215667 0.215856 0.211933 0.205778 0.212416 0.203277 0.221660 0.210746 0.235089 0.235131 0.208519</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">9.16591039e-01 4.16464416e-01 1.78491295e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3297 1.0585 0.4537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5989</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.9436 -85.8209 -81.2827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9166 -2.8790 -1.4056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2612 3.8615 8.3997 -9.9166 -2.8790 -1.4056</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.9797 -1.3340 -0.4561 -9.6022 86.1358 30.9561 -22.4970 -2.1017 2.2647 7.6062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10506.2494 -398.9429 -177.8708 -610.0759 -134.5181 -23.2987 -3.7284 44.9209 7.5521 -1782.0933 -1628.9526 -95.3224 -29.5462 17.0131 -7.3899</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">-582.0406137</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.837E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.374E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.1159058,2.8709333,6.2449725,-7.3727287,-2.1404303,-1.0450306</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.916591 0.4164644 0.1784913</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.94070492"
                        y3="0.71738472"
                        z3="0.2535415">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010718 -0.000051304 0.000021773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016110 -0.000060701 -0.000016106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000858 0.000017551 -0.000004049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020547 0.000002316 0.000004323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014928 -0.000011536 -0.000001924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007888 0.000016529 -0.000016990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011118 0.000007185 0.000003332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005083 -0.000004381 -0.000000152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000963 0.000013180 0.000007140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002144 -0.000006428 0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001406 0.000014008 0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015937 0.000007971 -0.000014944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000047651 0.000065722 0.000011782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005192 -0.000005344 0.000005125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002293 0.000008490 0.000006085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003843 -0.000004900 -0.000001322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005479 0.000007187 -0.000007000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005988 -0.000002072 -0.000001328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000221 0.000008081 -0.000013771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005348 -0.000000791 0.000009360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000704 -0.000004670 0.000006674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003652 0.000000189 0.000002307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000961 -0.000007682 0.000002411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003104 0.000002295 -0.000006314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004985 -0.000005342 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006343 -0.000011529 0.000006580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000650 0.000004691 -0.000006474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001188 0.000006830 -0.000014967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002691 -0.000002408 -0.000005936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001970 0.000015137 -0.000006208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010065 0.000009582 0.000002419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006676 0.000002190 0.000001621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006860 -0.000010384 0.000005091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003885 -0.000007144 0.000003231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000510 -0.000012515 0.000006549</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.50780696"
                        y3="-0.93140187"
                        z3="-0.31005718"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.63428978"
                        y3="0.27823616"
                        z3="0.18437909"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.88162529"
                        y3="-0.58715651"
                        z3="-0.10614526"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30678612"
                        y3="-0.47174597"
                        z3="-0.06975536"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.23868357"
                        y3="0.08407013"
                        z3="0.23917155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05662797"
                        y3="0.39217501"
                        z3="0.20920694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27116413"
                        y3="-0.35519344"
                        z3="-0.0490896"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.51264746"
                        y3="0.52511885"
                        z3="0.2281111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.39804003"
                        y3="-0.92880143"
                        z3="0.08242443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.50255248"
                        y3="1.34364818"
                        z3="-0.62149178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8137406"
                        y3="-0.23195603"
                        z3="-0.03197596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.22011318"
                        y3="0.22216508"
                        z3="0.06814223"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.66505377"
                        y3="0.62040594"
                        z3="1.24050719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.65332672"
                        y3="1.19322937"
                        z3="-0.44132038"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.27340288"
                        y3="-1.38294997"
                        z3="0.56365163"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.28203525"
                        y3="-0.82457155"
                        z3="-1.12220544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.79877241"
                        y3="-1.53313977"
                        z3="0.4697141"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.88839712"
                        y3="-0.87605535"
                        z3="-1.17913399"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19784514"
                        y3="0.39823599"
                        z3="1.30480888"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.08076692"
                        y3="0.74337752"
                        z3="1.26186396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09212706"
                        y3="1.30345539"
                        z3="-0.42360153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30778261"
                        y3="-1.26426097"
                        z3="0.58662622"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2917023"
                        y3="-0.70845924"
                        z3="-1.1010682"/>
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                        id="a25"
                        x3="-2.48398554"
                        y3="1.42762382"
                        z3="-0.41237006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.49894758"
                        y3="0.8752871"
                        z3="1.27816763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.36822241"
                        y3="-0.47497419"
                        z3="0.35864957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.47456958"
                        y3="-1.27465252"
                        z3="-0.96693212"/>
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                        id="a29"
                        x3="6.24374407"
                        y3="-1.81895771"
                        z3="0.72094621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.51337855"
                        y3="1.08165957"
                        z3="-1.69777428"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.73046853"
                        y3="2.1188403"
                        z3="-0.46825057"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.48279223"
                        y3="1.7922594"
                        z3="-0.37405418"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.90332354"
                        y3="-0.56906576"
                        z3="-1.08121515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92885707"
                        y3="-1.11300978"
                        z3="0.62599211"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.94463199"
                        y3="1.02247955"
                        z3="0.31183672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Aug-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.94071"
                        y3="0.71739"
                        z3="0.25354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.50781"
                        y3="-0.9314"
                        z3="-0.31006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.63429"
                        y3="0.27824"
                        z3="0.18438"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.88163"
                        y3="-0.58716"
                        z3="-0.10615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30679"
                        y3="-0.47175"
                        z3="-0.06976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.23868"
                        y3="0.08407"
                        z3="0.23917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.05663"
                        y3="0.39218"
                        z3="0.20921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27116"
                        y3="-0.35519"
                        z3="-0.04909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.51265"
                        y3="0.52512"
                        z3="0.22811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.39804"
                        y3="-0.9288"
                        z3="0.08242"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.50255"
                        y3="1.34365"
                        z3="-0.62149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.81374"
                        y3="-0.23196"
                        z3="-0.03198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.22011"
                        y3="0.22217"
                        z3="0.06814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.66505"
                        y3="0.62041"
                        z3="1.24051"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.65333"
                        y3="1.19323"
                        z3="-0.44132"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.2734"
                        y3="-1.38295"
                        z3="0.56365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.28204"
                        y3="-0.82457"
                        z3="-1.12221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.79877"
                        y3="-1.53314"
                        z3="0.46971"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.8884"
                        y3="-0.87606"
                        z3="-1.17913"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.19785"
                        y3="0.39824"
                        z3="1.30481"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.08077"
                        y3="0.74338"
                        z3="1.26186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.09213"
                        y3="1.30346"
                        z3="-0.4236"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.30778"
                        y3="-1.26426"
                        z3="0.58663"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2917"
                        y3="-0.70846"
                        z3="-1.10107"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.48399"
                        y3="1.42762"
                        z3="-0.41237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.49895"
                        y3="0.87529"
                        z3="1.27817"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.36822"
                        y3="-0.47497"
                        z3="0.35865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.47457"
                        y3="-1.27465"
                        z3="-0.96693"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.24374"
                        y3="-1.81896"
                        z3="0.72095"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.51338"
                        y3="1.08166"
                        z3="-1.69777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.73047"
                        y3="2.11884"
                        z3="-0.46825"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.48279"
                        y3="1.79226"
                        z3="-0.37405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.90332"
                        y3="-0.56907"
                        z3="-1.08122"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92886"
                        y3="-1.11301"
                        z3="0.62599"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.94463"
                        y3="1.02248"
                        z3="0.31184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
               </bondArray>
               <formula concise="C 11 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/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-6767.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=000118945-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000124 0.000024 0.117277 0.019005</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">-1.545626e-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">747.7498876052</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.940705"
                                 y3="0.717385"
                                 z3="0.253541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.507807"
                                 y3="-0.931402"
                                 z3="-0.310057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.63429"
                                 y3="0.278236"
                                 z3="0.184379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.881625"
                                 y3="-0.587157"
                                 z3="-0.106145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.306786"
                                 y3="-0.471746"
                                 z3="-0.069755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.238684"
                                 y3="0.08407"
                                 z3="0.239172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.056628"
                                 y3="0.392175"
                                 z3="0.209207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.271164"
                                 y3="-0.355193"
                                 z3="-0.04909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.512647"
                                 y3="0.525119"
                                 z3="0.228111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.39804"
                                 y3="-0.928801"
                                 z3="0.082424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.502552"
                                 y3="1.343648"
                                 z3="-0.621492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.813741"
                                 y3="-0.231956"
                                 z3="-0.031976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.220113"
                                 y3="0.222165"
                                 z3="0.068142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.665054"
                                 y3="0.620406"
                                 z3="1.240507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.653327"
                                 y3="1.193229"
                                 z3="-0.44132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.273403"
                                 y3="-1.38295"
                                 z3="0.563652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.282035"
                                 y3="-0.824572"
                                 z3="-1.122205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.798772"
                                 y3="-1.53314"
                                 z3="0.469714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.888397"
                                 y3="-0.876055"
                                 z3="-1.179134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.197845"
                                 y3="0.398236"
                                 z3="1.304809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.080767"
                                 y3="0.743378"
                                 z3="1.261864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.092127"
                                 y3="1.303455"
                                 z3="-0.423602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.307783"
                                 y3="-1.264261"
                                 z3="0.586626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.291702"
                                 y3="-0.708459"
                                 z3="-1.101068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.483986"
                                 y3="1.427624"
                                 z3="-0.41237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.498948"
                                 y3="0.875287"
                                 z3="1.278168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.368222"
                                 y3="-0.474974"
                                 z3="0.35865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.47457"
                                 y3="-1.274653"
                                 z3="-0.966932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.243744"
                                 y3="-1.818958"
                                 z3="0.720946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.513379"
                                 y3="1.08166"
                                 z3="-1.697774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.730469"
                                 y3="2.11884"
                                 z3="-0.468251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.482792"
                                 y3="1.792259"
                                 z3="-0.374054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.903324"
                                 y3="-0.569066"
                                 z3="-1.081215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.928857"
                                 y3="-1.11301"
                                 z3="0.625992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.944632"
                                 y3="1.02248"
                                 z3="0.311837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.343491 0.000000 7.588029 9.235022 0.000000 8.925509 10.397133 1.545689 0.000000 6.367864 7.831787 1.545744 2.577681 0.000000 10.199081 11.803088 2.612197 1.552868 3.982987 0.000000 5.008100 6.716643 2.580298 3.960952 1.545016 5.191294 0.000000 3.835041 5.274709 3.963371 5.158323 2.580666 6.531016 1.545415 0.000000 2.435791 4.286302 5.153040 6.498892 3.958602 7.763877 2.572782 1.546955 0.000000 11.458898 12.911814 3.953877 2.546492 5.113993 1.547444 6.478777 7.691750 9.029698 0.000000 10.498548 12.227901 3.164089 2.573129 4.604837 1.548194 5.590479 7.006920 8.101557 2.541933 0.000000 1.500938 2.797239 6.471801 7.703916 5.126278 9.061997 3.927781 2.545619 1.527630 10.236169 9.466962 0.000000 1.384377 1.247605 8.855343 10.135605 7.560075 11.460905 6.280627 4.983892 3.723261 12.670545 11.796364 2.450893 0.000000 7.670142 9.431529 1.110600 2.179845 2.180476 2.813165 2.814170 4.255428 5.276610 4.204329 3.470088 6.657366 8.971022 0.000000 7.640588 9.405193 1.108636 2.188797 2.173333 2.894369 2.794230 4.237108 5.251837 4.335919 2.858876 6.634884 8.940943 1.776740 0.000000 6.566789 7.843117 2.180688 2.807977 1.110230 4.240388 2.181110 2.811860 4.252939 5.167179 5.169585 5.249628 7.679499 2.531454 3.090446 0.000000 6.556890 7.832792 2.179895 2.801180 1.110293 4.281828 2.180540 2.809042 4.247897 5.256948 4.771232 5.244686 7.667777 3.095660 2.532897 1.775943 0.000000 9.027184 10.353536 2.172215 1.110568 2.761807 2.177582 4.216437 5.230771 6.642952 2.696556 3.517031 7.739194 10.179411 2.552880 3.094368 2.531575 3.061085 0.000000 9.085409 10.432613 2.182737 1.111222 2.838821 2.180988 4.268296 5.307482 6.702014 2.809380 2.800632 7.813691 10.244206 3.096874 2.520259 3.183149 2.607492 1.777215 0.000000 10.197903 11.891090 2.800282 2.166616 4.217420 1.111733 5.256662 6.651975 7.786338 2.166961 2.167322 9.131967 11.486083 2.543329 3.186778 4.373006 4.766469 2.526856 3.083577 0.000000 5.121774 6.977473 2.810304 4.253033 2.180105 5.299499 1.109961 2.180178 2.800371 6.640422 5.770884 4.218115 6.434106 2.587299 3.117895 2.535971 3.096013 4.430981 4.804069 5.128884 0.000000 5.111888 6.968975 2.807723 4.246821 2.179895 5.330405 1.110017 2.179435 2.795601 6.708470 5.414192 4.215052 6.423035 3.139390 2.563632 3.096265 2.536223 4.752210 4.442157 5.465819 1.776122 0.000000 4.151625 5.287257 4.252181 5.279049 2.809784 6.692903 2.178954 1.109901 2.186804 7.729584 7.391982 2.779955 5.158418 4.445556 4.773502 2.584015 3.133782 5.114965 5.501718 6.752990 2.532712 3.094103 0.000000 4.145265 5.280450 4.247276 5.269525 2.805669 6.713441 2.178580 1.109899 2.186124 7.783401 7.113580 2.780412 5.149985 4.785893 4.428876 3.131452 2.576442 5.390768 5.183397 7.009083 3.094342 2.534115 1.776931 0.000000 2.642602 4.665470 5.279579 6.683870 4.253815 7.865703 2.813047 2.186629 1.107047 9.202605 7.989717 2.160360 3.955081 5.467743 5.142739 4.792694 4.445128 7.001232 6.819247 7.938443 3.138345 2.579128 3.102852 2.541397 0.000000 2.652729 4.675204 5.282327 6.690798 4.256173 7.847069 2.811947 2.187041 1.106989 9.156469 8.237237 2.161283 3.967090 5.170425 5.440925 4.454301 4.790318 6.790832 7.064256 7.711609 2.583137 3.129380 2.544557 3.102653 1.778544 0.000000 12.366990 13.899629 4.796645 3.519230 6.076557 2.204935 7.364352 8.649832 9.932210 1.106125 2.783665 11.191423 13.609307 4.908902 5.064888 6.165490 6.273502 3.724651 3.825549 2.523539 7.443600 7.531022 8.714816 8.785191 10.063814 10.001488 0.000000 11.651879 13.003516 4.299387 2.817263 5.306183 2.197323 6.734360 7.853931 9.243234 1.107528 2.814187 10.383193 12.824462 4.793375 4.579149 5.422781 5.214317 3.048059 2.625300 3.096674 7.065458 6.904884 7.935910 7.788039 9.373663 9.496670 1.787531 0.000000 11.477953 12.823914 4.208834 2.789448 5.178199 2.205395 6.590250 7.694765 9.078104 1.106299 3.514766 10.209724 12.646741 4.362048 4.828584 4.991907 5.385589 2.474409 3.169705 2.520069 6.696301 6.992985 7.573063 7.831723 9.380723 9.165376 1.789414 1.788430 0.000000 10.640874 12.267318 3.532300 2.825041 4.770633 2.195997 5.821348 7.128305 8.272597 2.827310 1.107763 9.565335 11.896723 4.118156 3.125863 5.400532 4.676459 3.804610 2.596575 3.095502 6.195738 5.573390 7.566378 7.061849 8.107392 8.549632 3.176859 2.647684 3.846716 0.000000 9.798809 11.645937 2.864911 2.859034 4.311791 2.213373 5.028430 6.505085 7.449000 3.517407 1.104770 8.872435 11.126560 3.071009 2.274203 5.027789 4.580723 3.883915 3.191212 2.514490 5.148293 4.709678 7.001330 6.682860 7.247707 7.540615 3.790696 3.847904 4.382972 1.788971 0.000000 11.491106 13.273209 4.173138 3.535458 5.657681 2.200400 6.602728 8.052390 9.104184 2.760385 1.106051 10.499193 12.807206 4.307571 3.876618 6.172437 5.869873 4.355937 3.807747 2.532384 6.690464 6.409523 8.423674 8.199079 8.974271 9.178362 2.541886 3.123703 3.781145 1.788001 1.784983 0.000000 2.124309 2.740311 6.712678 7.845796 5.308274 9.259931 4.274388 2.835364 2.201263 10.373117 9.609387 1.105699 2.704548 7.067448 6.819444 5.492404 5.191812 7.915624 7.798381 9.458333 4.804738 4.461213 3.162566 2.615415 2.539418 3.102437 11.363530 10.402480 10.381378 9.580153 9.063275 10.674612 0.000000 2.124359 2.749573 6.723503 7.862326 5.320455 9.253455 4.280582 2.844882 2.201687 10.342833 9.825623 1.105635 2.709934 6.845584 7.055710 5.209632 5.503888 7.740619 8.026462 9.275847 4.464033 4.807209 2.625730 3.178205 3.101720 2.534423 11.318240 10.525912 10.197509 9.968565 9.307317 10.855557 1.791949 0.000000 2.027857 2.096479 9.608636 10.953241 8.394297 12.219619 7.030324 5.849486 4.460591 13.486550 12.486258 3.390324 1.106715 9.662823 9.628978 8.566540 8.552551 11.044313 11.098736 12.198993 7.094835 7.080663 6.089233 6.078492 4.537178 4.551875 14.391051 13.674321 13.497200 12.619195 11.752384 13.466949 3.704479 3.708626 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H22O2</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="5.046331"
                                 y3="0.724528"
                                 z3="-0.218673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.613487"
                                 y3="-0.912109"
                                 z3="0.379148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.52755"
                                 y3="0.261418"
                                 z3="-0.212379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.774714"
                                 y3="-0.60445"
                                 z3="0.077465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.20003"
                                 y3="-0.481049"
                                 z3="0.06286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.130714"
                                 y3="0.058058"
                                 z3="-0.288249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.049857"
                                 y3="0.383498"
                                 z3="-0.215379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.377619"
                                 y3="-0.356303"
                                 z3="0.063992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618764"
                                 y3="0.524626"
                                 z3="-0.212765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.288225"
                                 y3="-0.95662"
                                 z3="-0.129569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.406347"
                                 y3="1.327176"
                                 z3="0.554528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.919844"
                                 y3="-0.224947"
                                 z3="0.068275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.325572"
                                 y3="0.235807"
                                 z3="-0.015712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.549842"
                                 y3="0.590569"
                                 z3="-1.272848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.555147"
                                 y3="1.183913"
                                 z3="0.401882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.15803"
                                 y3="-1.399802"
                                 z3="-0.559025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.183683"
                                 y3="-0.820919"
                                 z3="1.119728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.683657"
                                 y3="-1.557115"
                                 z3="-0.486008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.790277"
                                 y3="-0.88025"
                                 z3="1.153803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.081231"
                                 y3="0.359326"
                                 z3="-1.357239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.034129"
                                 y3="0.721745"
                                 z3="-1.272429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.005747"
                                 y3="1.302313"
                                 z3="0.405887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.422869"
                                 y3="-1.272938"
                                 z3="-0.560198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.389759"
                                 y3="-0.696634"
                                 z3="1.120356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.581449"
                                 y3="1.434783"
                                 z3="0.416342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.613455"
                                 y3="0.861904"
                                 z3="-1.267108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.257301"
                                 y3="-0.509383"
                                 z3="-0.420055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.373149"
                                 y3="-1.289887"
                                 z3="0.923208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.125338"
                                 y3="-1.853994"
                                 z3="-0.755737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.426081"
                                 y3="1.07831"
                                 z3="1.633794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.63537"
                                 y3="2.102967"
                                 z3="0.398775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.385725"
                                 y3="1.769516"
                                 z3="0.2928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.000999"
                                 y3="-0.54893"
                                 z3="1.122324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.043699"
                                 y3="-1.113585"
                                 z3="-0.577801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.049726"
                                 y3="1.035459"
                                 z3="-0.262645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9028166 0.1366084 0.1339475</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= 7503 NPrTT= 36924 LenC2= 6157 LenP2D= 19877.</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= 174 RedAO= T EigKep= 1.40D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 164 164 164 164 164 MxSgAt= 35 MxSgA2= 35.</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">-581.664530139123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.790326541823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125796402700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.856859396178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066532854355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.268359625841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.588499770337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.989110517005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.720750891164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.021577658559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032467141553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.039712698902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018135040343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040424416934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711718032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040455479202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031062268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603213727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147734525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603226077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603314948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603388288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603406620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603407621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603407629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.040603407643</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">-582.040603408</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">5.789784378063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.850475658057e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.417067292379e+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=118699357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111832 IEndB=      111832 NGot=   402653184 MDV=   286633428</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633428 LenY=   286602711</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=  15225 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652656 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=118597745.</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= 15225 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.25D+02 4.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 2.68D+01 2.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 9.56D-02 3.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 5.60D-05 9.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 2.60D-09 5.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 9.28D-14 4.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 464 with 108 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 127.53 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">170.152 -0.848 113.470 0.925 -2.672 98.977</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.356 -11.652 200.129 4.823 -10.976 172.858</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">PT1314.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-23T02:35:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81277 -18.76930 -10.02695 -9.95788 -9.90254 -9.89964 -9.89729 -9.89295 -9.88949 -9.88674 -9.88472 -9.87717 -9.87695 -1.01123 -0.93693 -0.74035 -0.72835 -0.70173 -0.66302 -0.61753 -0.60778 -0.57122 -0.53175 -0.52824 -0.51447 -0.49207 -0.46325 -0.44698 -0.42409 -0.40762 -0.40496 -0.38869 -0.38613 -0.37742 -0.36656 -0.36014 -0.35125 -0.33592 -0.33224 -0.32421 -0.31140 -0.30658 -0.30469 -0.29913 -0.29034 -0.28748 -0.27865 -0.27074 -0.27000 -0.26291 -0.25924 -0.23411</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05506 0.04643 0.07818 0.08007 0.08647 0.09662 0.10558 0.11578 0.11853 0.12103 0.12643 0.13382 0.14550 0.14621 0.15032 0.15676 0.16236 0.16711 0.17269 0.17716 0.18149 0.18564 0.19064 0.19302 0.19656 0.20126 0.20770 0.21735 0.22116 0.22878 0.22982 0.23195 0.24465 0.24760 0.25430 0.25647 0.27465 0.28973 0.29441 0.29600 0.30451 0.30839 0.32075 0.32837 0.33471 0.34065 0.34748 0.35188 0.35842 0.36791 0.38312 0.39448 0.40481 0.41882 0.43112 0.44428 0.45694 0.47535 0.48181 0.48833 0.49404 0.50617 0.52262 0.53531 0.54210 0.55874 0.58717 0.62264 0.67576 0.67617 0.74330 0.78681 0.81268 0.81610 0.84298 0.85837 0.89467 0.90297 0.94217 0.95887 0.97021 0.97669 0.97847 0.99437 1.00638 1.01760 1.03759 1.05040 1.05399 1.07422 1.10006 1.10843 1.12638 1.12777 1.13729 1.14727 1.15678 1.17462 1.17814 1.20357 1.22431 1.25212 1.28438 1.30239 1.33678 1.42773 1.53359 1.56964 1.68461 22.36533 22.46835 22.51790 22.55900 22.59759 22.63446 22.63976 22.66018 22.67386 22.68517 22.69345 41.46247 41.48890</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.223419 -0.233773 -0.392059 -0.375468 -0.381554 -0.022452 -0.378706 -0.381186 -0.388769 -0.715141 -0.715765 -0.311756 0.010701 0.189000 0.203804 0.192572 0.194149 0.189094 0.188594 0.191979 0.195962 0.195465 0.196367 0.196330 0.215660 0.215851 0.211934 0.205778 0.212416 0.203264 0.221649 0.210737 0.235093 0.235130 0.208518</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.223419 -0.233773 0.000745 0.002221 0.005167 0.169527 0.012721 0.011511 0.042742 -0.085013 -0.080115 0.158467 0.219219</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">-9.16215302e-01 4.11218097e-01 -1.91835510e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.70152126e+02 -8.47655482e-01 1.13469970e+02 9.25454999e-01 -2.67234090e+00 9.89770230e+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">-4.4269 -0.0006 0.0009 0.0011 5.1908 14.6942 28.8095 32.2180 38.4197</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">22.1687 29.9686 36.8792 50.5210 72.4835 91.5456 96.0134 117.1597 139.0227 150.0896 162.0225 188.8813 212.1261 238.4390 268.0583 320.6763 335.3436 363.5048 405.9519 414.5434 472.7035 492.0772 723.9411 732.1799 735.4993 761.3621 804.6360 821.5957 855.0027 887.5197 916.4851 938.3396 952.0603 960.2426 975.7128 1003.1062 1014.4376 1035.4501 1057.6935 1069.3393 1080.4456 1098.4882 1101.1946 1140.0788 1150.2037 1177.9232 1182.6964 1216.1384 1218.5195 1252.9155 1256.8916 1275.3410 1283.7711 1289.3374 1292.3815 1296.4750 1316.5789 1332.1484 1336.5627 1343.4976 1354.7614 1358.5938 1370.3052 1377.3518 1393.5007 1455.7732 1461.9319 1465.1126 1468.0763 1469.4443 1472.5200 1473.9301 1481.5057 1483.4311 1488.7744 1489.7224 1622.2359 2945.1065 2952.1601 2952.9682 2954.8264 2960.3102 2964.6024 2966.3368 2969.9010 2987.5072 2990.9076 2994.1588 3003.6716 3003.9190 3022.8165 3034.8309 3039.3704 3048.5550 3056.7675 3064.0329 3066.6322 3074.2734 3078.5593</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.4717 3.6014 4.5186 2.2192 2.5620 2.1026 3.7034 2.1109 1.9877 1.9889 5.0521 3.8010 1.0971 1.1327 3.3146 3.1956 2.4652 2.7137 2.5882 2.3408 2.7347 3.0600 1.0678 7.2098 1.1040 1.1511 1.6358 1.6727 6.7870 1.2677 1.1739 1.8212 1.3905 1.6077 1.3779 4.7265 3.0383 1.2436 3.4897 2.7194 2.1611 2.7275 7.9122 2.5256 1.4329 1.7504 1.8370 1.3988 1.3292 1.3147 1.2564 1.1433 1.0739 1.2466 1.1305 1.1160 1.3543 1.4156 1.2580 1.3196 1.5713 1.5967 1.5038 1.2186 1.2141 1.0727 1.0720 1.0784 1.0784 1.0480 1.0620 1.0838 1.0793 1.0725 1.0679 1.0796 8.5721 1.0615 1.0591 1.0760 1.0622 1.0613 1.0364 1.0588 1.0365 1.0957 1.0599 1.0981 1.1012 1.0575 1.1039 1.0914 1.1041 1.1044 1.0993 1.0992 1.0991 1.0987 1.1082</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0016 0.0019 0.0036 0.0033 0.0079 0.0104 0.0201 0.0171 0.0226 0.0264 0.0781 0.0799 0.0291 0.0379 0.1403 0.1936 0.1633 0.2113 0.2513 0.2370 0.3600 0.4366 0.3297 2.2772 0.3519 0.3931 0.6240 0.6652 2.9232 0.5883 0.5809 0.9448 0.7426 0.8734 0.7729 2.8021 1.8422 0.7855 2.3002 1.8321 1.4864 1.9391 5.6530 1.9341 1.1169 1.4309 1.5139 1.2189 1.1628 1.2159 1.1695 1.0956 1.0427 1.2209 1.1125 1.1052 1.3831 1.4802 1.3241 1.4033 1.6991 1.7364 1.6637 1.3621 1.3891 1.3394 1.3499 1.3639 1.3694 1.3332 1.3567 1.3872 1.3957 1.3905 1.3945 1.4117 13.2912 5.4247 5.4385 5.5282 5.4641 5.4796 5.3667 5.4893 5.3862 5.7620 5.5862 5.8002 5.8534 5.6224 5.9428 5.9225 6.0094 6.0473 6.0520 6.0803 6.0899 6.1179 6.1884</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.0993 0.3719 0.3597 0.0453 0.1546 0.1085 0.7413 0.1683 0.0149 0.0613 2.3377 0.5045 0.1563 0.1523 5.8510 1.5268 29.0346 1.8880 2.9764 0.6875 1.9557 0.3244 12.5683 3.3614 0.6607 2.9216 0.6332 1.4550 14.6224 1.7794 4.0308 4.0957 0.6404 3.1289 0.1615 0.0209 0.1384 1.5656 17.9000 1.4603 6.6968 5.8453 354.8740 0.7460 1.5419 11.4603 3.0331 4.6209 6.8647 0.8517 0.1440 0.7158 0.0959 0.5129 0.2858 0.0837 0.9017 2.1953 14.8363 0.6407 1.3869 0.2394 10.5917 18.6032 15.4185 0.3604 0.0804 0.1519 1.1935 1.2725 3.8006 4.4927 5.2366 2.8507 4.7867 46.1909 295.3397 10.1314 1.4968 10.8126 3.7411 2.8720 26.6825 161.9769 27.9077 2.9970 20.9701 5.9191 6.7772 35.4413 0.8291 63.2282 86.4001 62.1039 8.9687 79.9166 76.2106 57.0278 75.4894</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">186.16198</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00153 -0.00166 -0.0015 0.99987 0.01588 0.00168 -0.01587 0.99987</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.18731 0.00656 0.00643</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.90282 0.13661 0.13395</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.310709</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.327667</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.328611</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.263235</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-581.729894</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-581.712936</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-581.711992</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-581.777368</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">205.614</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">137.596</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">41.570</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">32.776</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">203.837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">53.514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">63.250</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.430</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.832</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</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">5.420</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</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">4.797</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</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">4.085</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.627</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.147</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.817</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.671</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.526</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.239</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.025</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.815</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.609</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.234</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.107</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.457</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.941</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.911</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.311</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.730</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.268</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.678</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.686295e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.836511</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.280424</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.325645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.867922</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">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.998370e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.999292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.419050</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.324768e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.511574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.993453</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">-2.3288 1.0452 -0.4876</array>
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                  <atom elementType="H"
                        id="a19"
                        x3="3.888397"
                        y3="-0.876055"
                        z3="-1.179134"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.197845"
                        y3="0.398236"
                        z3="1.304809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.080767"
                        y3="0.743378"
                        z3="1.261864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.092127"
                        y3="1.303455"
                        z3="-0.423602"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.307783"
                        y3="-1.264261"
                        z3="0.586626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.291702"
                        y3="-0.708459"
                        z3="-1.101068"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.483986"
                        y3="1.427624"
                        z3="-0.41237"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.498948"
                        y3="0.875287"
                        z3="1.278168"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.368222"
                        y3="-0.474974"
                        z3="0.35865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.47457"
                        y3="-1.274653"
                        z3="-0.966932"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.243744"
                        y3="-1.818958"
                        z3="0.720946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.513379"
                        y3="1.08166"
                        z3="-1.697774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.730469"
                        y3="2.11884"
                        z3="-0.468251"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.482792"
                        y3="1.792259"
                        z3="-0.374054"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.903324"
                        y3="-0.569066"
                        z3="-1.081215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.928857"
                        y3="-1.11301"
                        z3="0.625992"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.944632"
                        y3="1.02248"
                        z3="0.311837"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O2/c1-11(2)8-6-4-3-5-7-9-13-10-12/h10-11H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,5,8,3,9,4,12,13,6,2,1/E:(1,2)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
