<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8586"
                        y3="-1.4816"
                        z3="0.4163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.7682"
                        y3="-0.0337"
                        z3="-0.1785"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4782"
                        y3="0.4695"
                        z3="0.1325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7895"
                        y3="-0.3322"
                        z3="-0.1758"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8032"
                        y3="-0.2113"
                        z3="-0.2367"/>
                  <atom elementType="C" id="a6" x3="2.0772" y3="0.4255" z3="0.1576"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3488"
                        y3="-0.3755"
                        z3="-0.1439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0709"
                        y3="0.5729"
                        z3="0.1279"/>
                  <atom elementType="C" id="a9" x3="4.6357" y3="0.4129" z3="0.1146"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3760"
                        y3="-0.1635"
                        z3="-0.1836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.9059"
                        y3="-0.3874"
                        z3="-0.1851"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.5907"
                        y3="0.7060"
                        z3="0.1146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.1888"
                        y3="0.3983"
                        z3="0.0400"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4830"
                        y3="0.6863"
                        z3="1.2088"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4269"
                        y3="1.4367"
                        z3="-0.3827"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7739"
                        y3="-1.2734"
                        z3="0.3867"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7940"
                        y3="-0.5984"
                        z3="-1.2399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8084"
                        y3="-0.4112"
                        z3="-1.3144"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0988"
                        y3="1.3616"
                        z3="-0.4140"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0709"
                        y3="0.7025"
                        z3="1.2190"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3312"
                        y3="-0.6961"
                        z3="-1.1928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3526"
                        y3="-1.2871"
                        z3="0.4663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0550"
                        y3="1.5345"
                        z3="-0.3995"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0547"
                        y3="0.7974"
                        z3="1.2023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6549"
                        y3="0.7394"
                        z3="1.1617"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6301"
                        y3="1.3214"
                        z3="-0.5002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3963"
                        y3="-0.4657"
                        z3="-1.2379"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4445"
                        y3="-1.0912"
                        z3="0.3973"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8812"
                        y3="-0.7299"
                        z3="-1.2265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.9253"
                        y3="-1.2853"
                        z3="0.4440"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5850"
                        y3="1.6104"
                        z3="-0.5020"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6149"
                        y3="0.9941"
                        z3="1.1703"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8503"
                        y3="-1.3221"
                        z3="1.3757"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.0605"
                        y3="-0.2226"
                        z3="-0.1887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.2670"
                        y3="0.7268"
                        z3="1.0811"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.2217"
                        y3="1.2835"
                        z3="-0.6030"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.5246"
                        y3="0.5440"
                        z3="0.0207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 24 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/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/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-19264.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=000077954.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000077954</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 33 12 37 4 5 14 15 6 16 17 8 18 7 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4294 0.9726 1.4211 0.9724 1.5313 1.5347 1.0979 1.0971 1.5308 1.0966 1.0969 1.5346 1.0961 1.5328 1.097 1.097 1.5312 1.0969 1.097 1.5306 1.0968 1.0977 1.5309 1.097 1.097 1.5233 1.0969 1.0967 1.5211 1.0966 1.0965 1.0946 1.0946 1.0944 1.0945 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 12 4 4 4 5 5 14 3 3 3 6 6 16 1 1 1 3 3 8 4 4 4 7 7 19 6 6 6 9 9 21 5 5 5 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 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 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">33 37 5 14 15 14 15 15 6 16 17 16 17 17 3 8 18 8 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">107.7321 107.0401 115.7251 107.7202 109.1664 108.6413 108.5712 106.6475 113.1662 109.5304 109.012 108.97 109.1441 106.8208 108.5291 108.2754 106.6732 115.4265 108.7549 108.8371 113.3498 108.992 109.3224 109.0923 109.0894 106.7856 113.2637 109.1174 109.1305 108.9899 109.3333 106.8023 114.216 108.7712 108.957 109.652 108.07 106.9241 113.2731 109.2145 109.1183 109.1432 109.1145 106.7713 111.4371 110.1169 110.6371 109.3078 109.2288 105.9556 113.6263 109.2997 109.2949 108.7155 108.8529 106.828 108.8587 108.5537 108.5181 110.9276 110.8962 109.0229 110.3528 110.8579 110.8632 108.1891 108.1871 108.2949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">33 33 33 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 12 12 12 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 8 18 10 31 32 6 16 17 6 16 17 6 16 17 1 8 18 1 8 18 1 8 18 7 19 20 7 19 20 7 19 20 10 23 24 10 23 24 10 23 24 9 21 22 9 21 22 9 21 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">62.7012 -63.2831 179.7252 179.9901 -59.1602 59.1998 177.4395 -60.7607 55.7895 -60.7958 61.004 177.5542 54.6377 176.4375 -67.0123 55.8789 177.5832 -59.8027 -65.3925 56.3118 178.9259 178.9944 -59.3013 63.3128 179.7573 -58.5504 57.8297 57.6438 179.3361 -64.2838 -58.667 63.0253 179.4054 -55.0353 -177.8775 65.9018 -176.8759 60.2819 -55.9389 60.5538 -62.2884 -178.5092 176.7022 55.1085 -61.2548 55.0661 -66.5277 177.109 -61.2403 177.166 60.8027 179.9411 58.0748 -58.2988 -58.3937 179.74 63.3664 58.0115 -63.8548 179.7715 -176.169 -54.6948 62.0984 -53.8067 67.6675 -175.5393 62.4032 -176.1226 -59.3294 178.7391 57.1204 -59.4688 -59.3547 179.0266 62.4374 56.9769 -64.6418 178.769 -179.3456 61.2734 -60.0276 58.7109 -60.67 178.0289 -56.8002 -176.1811 62.5178 179.9624 60.119 -60.1932 -58.094 -177.9375 61.7503 57.925 -61.9185 177.7693</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 8001 NPrTT= 39126 LenC2= 6583 LenP2D= 21066.</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= 178 RedAO= T EigKep= 1.23D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 210</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="105">0.00152 0.00279 0.00317 0.00344 0.00355 0.00356 0.00369 0.00387 0.00404 0.00486 0.01209 0.01409 0.03440 0.03447 0.03449 0.03461 0.03471 0.03534 0.03584 0.03684 0.03956 0.04771 0.04785 0.04796 0.04802 0.04807 0.04830 0.04860 0.04864 0.05026 0.05467 0.05535 0.05616 0.06078 0.07664 0.08343 0.08399 0.08433 0.08438 0.08452 0.08460 0.08473 0.08567 0.11432 0.11998 0.12253 0.12269 0.12271 0.12293 0.12297 0.12312 0.12416 0.13517 0.15953 0.16004 0.16011 0.16047 0.16829 0.17289 0.20279 0.21222 0.21881 0.21907 0.21908 0.21915 0.21917 0.22031 0.22249 0.22985 0.29030 0.29048 0.29191 0.29316 0.29334 0.29365 0.29482 0.29995 0.30451 0.30828 0.33820 0.33945 0.33999 0.34015 0.34017 0.34017 0.34019 0.34021 0.34026 0.34038 0.34047 0.34053 0.34061 0.34070 0.34112 0.34154 0.34220 0.34273 0.34294 0.34306 0.34340 0.34853 0.39850 0.43241 0.52905 0.53250</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.48069259D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146091 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.80403 1.87573 2.78519 1.87152 2.91770 2.91776 2.10233 2.09686 2.91931 2.09281 2.09767 2.92033 2.09138 2.92055 2.09884 2.09886 2.92037 2.09808 2.09753 2.91788 2.09686 2.10273 2.92137 2.09841 2.09825 2.89144 2.09230 2.08830 2.91810 2.09624 2.09605 2.10348 2.10340 2.08943 2.09106 2.09092 1.87983 1.91051 1.98022 1.91467 1.91113 1.89975 1.89973 1.85402 1.97323 1.90161 1.90409 1.91812 1.90797 1.85503 1.93378 1.93354 1.79186 1.96908 1.91481 1.91257 1.97636 1.91224 1.90670 1.90607 1.90507 1.85335 1.97825 1.90690 1.90649 1.90695 1.90753 1.85357 1.97037 1.89701 1.89639 1.91826 1.92204 1.85602 1.97873 1.90801 1.90832 1.90531 1.90547 1.85384 1.96236 1.91769 1.91289 1.89478 1.90723 1.86632 1.97207 1.90481 1.90521 1.91177 1.91207 1.85417 1.86826 1.93187 1.93290 1.92385 1.91912 1.88818 1.94710 1.93684 1.93653 1.88124 1.88150 1.87785 1.08290 -1.11636 3.12622 -3.14052 -1.04342 1.05072 -3.06041 -0.92234 1.09591 -0.93165 1.20642 -3.05852 1.09664 -3.04848 -1.03023 1.06367 -3.04024 -0.90257 -1.07337 1.10591 -3.03961 -3.08703 -0.90775 1.22991 -3.12211 -0.98966 1.03392 1.03224 -3.11849 -1.09491 -0.99742 1.13503 -3.12457 -1.06083 3.08933 1.07657 3.04295 0.90992 -1.10284 0.90402 -1.22900 3.04142 -3.13427 1.01792 -1.00284 1.01302 -1.11797 -3.13872 -1.00621 -3.13721 1.12522 -3.13865 1.01452 -1.00819 -1.00768 -3.13770 1.12277 1.01368 -1.11634 -3.13905 3.04991 -1.12090 0.92504 -1.11222 1.00016 3.04610 0.92693 3.03931 -1.19793 -3.14095 1.01078 -1.00882 -1.00943 -3.14089 1.12270 1.01020 -1.12126 -3.14086 3.12056 1.01834 -1.06186 0.99509 -1.10713 3.09586 -1.03455 -3.13677 1.06622 -3.13858 1.04648 -1.04033 -1.01102 -3.10915 1.08722 1.01633 -1.08180 3.11458</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00006 0.00007 -0.00008 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00007 0.00003 0.00000 0.00001 0.00002 0.00000 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00005 0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00004 0.00003 -0.00002 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00013 0.00009 0.00007 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00004 -0.00001 -0.00009 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00052 -0.00055 -0.00052 -0.00018 -0.00025 -0.00022 0.00090 0.00084 0.00086 0.00084 0.00079 0.00080 0.00085 0.00079 0.00080 0.00020 0.00022 0.00025 0.00026 0.00029 0.00032 0.00029 0.00031 0.00034 0.00034 0.00039 0.00041 0.00039 0.00044 0.00046 0.00035 0.00040 0.00042 -0.00024 -0.00023 -0.00020 -0.00025 -0.00024 -0.00021 -0.00029 -0.00029 -0.00025 0.00073 0.00068 0.00068 0.00067 0.00062 0.00063 0.00065 0.00060 0.00060 0.00002 0.00008 0.00006 0.00007 0.00012 0.00010 0.00007 0.00013 0.00011 -0.00031 -0.00051 -0.00043 -0.00037 -0.00056 -0.00049 -0.00035 -0.00054 -0.00047 0.00035 0.00034 0.00031 0.00029 0.00028 0.00025 0.00031 0.00030 0.00027 -0.00116 -0.00117 -0.00113 -0.00102 -0.00104 -0.00100 -0.00108 -0.00110 -0.00106 0.00015 0.00016 0.00016 0.00018 0.00018 0.00018 0.00018 0.00019 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">-0.00014 0.00009 -0.00018 0.00005 -0.00002 0.00013 0.00006 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00007 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00004 -0.00027 0.00006 0.00001 0.00004 0.00003 -0.00001 0.00010 0.00006 -0.00001 0.00006 0.00001 0.00003 0.00011 0.00004 0.00001 0.00002 0.00002 0.00001 -0.00009 0.00000 0.00007 -0.00010 0.00008 -0.00007 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00008 -0.00004 0.00015 -0.00024 0.00010 -0.00001 -0.00002 -0.00007 0.00003 0.00001 0.00005 0.00000 0.00003 -0.00006 0.00007 -0.00007 0.00002 0.00000 -0.00007 0.00008 0.00001 -0.00018 -0.00002 0.00020 0.00001 0.00001 -0.00004 0.00009 -0.00005 -0.00004 -0.00013 -0.00003 -0.00022 0.00012 0.00028 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00004 -0.00008 -0.00001 -0.00001 0.00008 0.00016 -0.00013 0.00008 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00169 -0.00140 -0.00145 -0.00126 -0.00122 -0.00139 0.00016 0.00020 0.00015 0.00033 0.00037 0.00031 0.00033 0.00037 0.00032 0.00102 0.00084 0.00074 0.00086 0.00068 0.00058 0.00084 0.00066 0.00055 0.00000 -0.00005 -0.00007 -0.00006 -0.00011 -0.00013 0.00001 -0.00004 -0.00006 -0.00016 0.00005 -0.00023 -0.00005 0.00017 -0.00012 -0.00001 0.00021 -0.00008 0.00018 0.00028 0.00028 0.00028 0.00038 0.00038 0.00024 0.00035 0.00034 0.00061 0.00047 0.00053 0.00050 0.00037 0.00042 0.00048 0.00035 0.00040 -0.00066 -0.00061 -0.00078 -0.00073 -0.00068 -0.00085 -0.00061 -0.00057 -0.00073 0.00007 0.00009 0.00015 0.00016 0.00018 0.00024 0.00015 0.00017 0.00023 -0.00079 -0.00077 -0.00076 -0.00075 -0.00073 -0.00072 -0.00095 -0.00093 -0.00092 0.00039 0.00035 0.00042 0.00037 0.00033 0.00039 0.00036 0.00032 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00013 0.00010 -0.00019 0.00006 -0.00002 0.00009 0.00005 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00006 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00005 -0.00017 0.00007 -0.00001 0.00003 0.00003 0.00000 0.00011 0.00005 -0.00002 0.00004 0.00001 0.00004 0.00011 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00011 0.00002 0.00003 -0.00004 0.00006 -0.00008 0.00001 0.00004 0.00001 -0.00003 -0.00004 0.00004 -0.00002 0.00006 -0.00003 0.00010 -0.00021 0.00013 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00003 -0.00004 0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00001 0.00002 -0.00015 -0.00001 0.00019 -0.00003 -0.00001 0.00000 0.00008 -0.00002 -0.00003 -0.00014 -0.00006 -0.00020 -0.00001 0.00037 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00004 0.00003 -0.00002 -0.00002 0.00018 -0.00013 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00220 -0.00194 -0.00197 -0.00143 -0.00146 -0.00162 0.00106 0.00105 0.00101 0.00117 0.00115 0.00111 0.00118 0.00116 0.00112 0.00122 0.00106 0.00099 0.00113 0.00097 0.00090 0.00112 0.00097 0.00090 0.00034 0.00034 0.00034 0.00033 0.00033 0.00033 0.00036 0.00036 0.00036 -0.00040 -0.00018 -0.00043 -0.00030 -0.00008 -0.00033 -0.00030 -0.00008 -0.00033 0.00091 0.00096 0.00096 0.00095 0.00101 0.00100 0.00089 0.00095 0.00094 0.00063 0.00055 0.00058 0.00057 0.00049 0.00053 0.00056 0.00048 0.00051 -0.00097 -0.00112 -0.00121 -0.00110 -0.00125 -0.00134 -0.00096 -0.00111 -0.00120 0.00042 0.00043 0.00047 0.00045 0.00046 0.00050 0.00046 0.00046 0.00050 -0.00195 -0.00195 -0.00189 -0.00177 -0.00177 -0.00171 -0.00203 -0.00203 -0.00197 0.00055 0.00051 0.00057 0.00055 0.00051 0.00057 0.00054 0.00051 0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.80390 1.87582 2.78500 1.87158 2.91769 2.91785 2.10238 2.09685 2.91933 2.09285 2.09770 2.92034 2.09144 2.92058 2.09882 2.09889 2.92038 2.09809 2.09758 2.91770 2.09693 2.10273 2.92140 2.09845 2.09825 2.89155 2.09235 2.08828 2.91814 2.09625 2.09609 2.10359 2.10343 2.08944 2.09109 2.09095 1.87981 1.91040 1.98024 1.91470 1.91110 1.89981 1.89965 1.85403 1.97327 1.90162 1.90407 1.91808 1.90801 1.85501 1.93384 1.93351 1.79196 1.96886 1.91494 1.91256 1.97632 1.91220 1.90670 1.90611 1.90510 1.85337 1.97828 1.90686 1.90653 1.90691 1.90753 1.85358 1.97032 1.89703 1.89641 1.91810 1.92204 1.85621 1.97870 1.90800 1.90832 1.90540 1.90546 1.85381 1.96222 1.91763 1.91269 1.89477 1.90760 1.86637 1.97206 1.90482 1.90519 1.91177 1.91212 1.85415 1.86822 1.93190 1.93288 1.92383 1.91930 1.88805 1.94716 1.93680 1.93652 1.88126 1.88149 1.87782 1.08070 -1.11830 3.12425 3.14123 -1.04488 1.04910 -3.05935 -0.92130 1.09691 -0.93048 1.20757 -3.05741 1.09782 -3.04732 -1.02911 1.06489 -3.03917 -0.90158 -1.07224 1.10688 -3.03871 -3.08590 -0.90678 1.23081 -3.12177 -0.98932 1.03426 1.03257 -3.11816 -1.09458 -0.99706 1.13539 -3.12421 -1.06123 3.08915 1.07614 3.04265 0.90985 -1.10316 0.90372 -1.22908 3.04109 -3.13337 1.01888 -1.00188 1.01398 -1.11696 -3.13772 -1.00532 -3.13626 1.12617 -3.13802 1.01506 -1.00761 -1.00711 -3.13721 1.12330 1.01424 -1.11586 -3.13854 3.04894 -1.12202 0.92384 -1.11332 0.99891 3.04476 0.92597 3.03820 -1.19913 -3.14053 1.01121 -1.00836 -1.00897 -3.14043 1.12320 1.01066 -1.12080 -3.14036 3.11861 1.01639 -1.06375 0.99332 -1.10890 3.09414 -1.03658 -3.13880 1.06424 -3.13803 1.04699 -1.03976 -1.01048 -3.10864 1.08780 1.01687 -1.08129 3.11514</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">0.000078 0.000015 0.005969 0.001461</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">-2.091667e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 33 12 37 4 5 14 15 6 16 17 8 18 7 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4838 0.9926 1.4739 0.9904 1.544 1.544 1.1125 1.1096 1.5448 1.1075 1.11 1.5454 1.1067 1.5455 1.1107 1.1107 1.5454 1.1103 1.11 1.5441 1.1096 1.1127 1.5459 1.1104 1.1103 1.5301 1.1072 1.1051 1.5442 1.1093 1.1092 1.1131 1.1131 1.1057 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 12 4 4 4 5 5 14 3 3 3 6 6 16 1 1 1 3 3 8 4 4 4 7 7 19 6 6 6 9 9 21 5 5 5 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 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 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">33 37 5 14 15 14 15 15 6 16 17 16 17 17 3 8 18 8 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 10 31 32 31 32 32 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">107.7062 109.4643 113.4585 109.7027 109.5 108.8476 108.8462 106.2276 113.0576 108.954 109.0965 109.9004 109.3187 106.2856 110.7976 110.7836 102.6659 112.8199 109.7107 109.5821 113.237 109.5631 109.246 109.2096 109.1527 106.1891 113.3452 109.2576 109.2338 109.2604 109.2935 106.2019 112.894 108.6908 108.655 109.908 110.125 106.3419 113.3726 109.321 109.3387 109.1664 109.1757 106.2171 112.4351 109.8758 109.6006 108.5629 109.2762 106.932 112.9912 109.1376 109.1605 109.5364 109.5534 106.2362 107.0434 110.6882 110.7468 110.2284 109.9576 108.1846 111.5607 110.9727 110.955 107.7871 107.8018 107.5928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">33 33 33 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 2 2 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 12 12 12 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 8 18 10 31 32 6 16 17 6 16 17 6 16 17 1 8 18 1 8 18 1 8 18 7 19 20 7 19 20 7 19 20 10 23 24 10 23 24 10 23 24 9 21 22 9 21 22 9 21 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">62.0455 -63.9625 179.1191 180.0617 -59.7833 60.2016 -175.3486 -52.8463 62.7908 -53.3798 69.1225 -175.2404 62.8329 -174.6648 -59.0277 60.9441 -174.1927 -51.7133 -61.4995 63.3638 -174.1569 -176.8737 -52.0104 70.4689 -178.8838 -56.7034 59.2394 59.1432 -178.6764 -62.7336 -57.148 65.0324 -179.0248 -60.7812 177.0057 61.6829 174.3479 52.1348 -63.188 51.7965 -70.4165 174.2607 -179.5807 58.3223 -57.4583 58.042 -64.0551 -179.8357 -57.6517 -179.7487 64.4706 -179.8313 58.1275 -57.7653 -57.7358 -179.777 64.3302 58.0797 -63.9615 -179.8543 174.7468 -64.2227 53.0011 -63.7257 57.3048 174.5286 53.109 174.1396 -68.6366 -179.9631 57.9132 -57.8012 -57.8359 -179.9595 64.326 57.8801 -64.2436 -179.958 178.7949 58.3463 -60.8402 57.0147 -63.4339 177.3795 -59.2751 -179.7236 61.0898 -179.8271 59.9589 -59.6065 -57.9274 -178.1413 62.2932 58.2314 -61.9826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.8586"
                                 y3="-1.4816"
                                 z3="0.4163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.7682"
                                 y3="-0.0337"
                                 z3="-0.1785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4782"
                                 y3="0.4695"
                                 z3="0.1325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7895"
                                 y3="-0.3322"
                                 z3="-0.1758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8032"
                                 y3="-0.2113"
                                 z3="-0.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.0772" y3="0.4255" z3="0.1576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.3488"
                                 y3="-0.3755"
                                 z3="-0.1439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0709"
                                 y3="0.5729"
                                 z3="0.1279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.6357" y3="0.4129" z3="0.1146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3760"
                                 y3="-0.1635"
                                 z3="-0.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.9059"
                                 y3="-0.3874"
                                 z3="-0.1851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.5907"
                                 y3="0.7060"
                                 z3="0.1146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.1888"
                                 y3="0.3983"
                                 z3="0.0400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4830"
                                 y3="0.6863"
                                 z3="1.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4269"
                                 y3="1.4367"
                                 z3="-0.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.7739"
                                 y3="-1.2734"
                                 z3="0.3867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7940"
                                 y3="-0.5984"
                                 z3="-1.2399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.8084"
                                 y3="-0.4112"
                                 z3="-1.3144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0988"
                                 y3="1.3616"
                                 z3="-0.4140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0709"
                                 y3="0.7025"
                                 z3="1.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3312"
                                 y3="-0.6961"
                                 z3="-1.1928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3526"
                                 y3="-1.2871"
                                 z3="0.4663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0550"
                                 y3="1.5345"
                                 z3="-0.3995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0547"
                                 y3="0.7974"
                                 z3="1.2023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6549"
                                 y3="0.7394"
                                 z3="1.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6301"
                                 y3="1.3214"
                                 z3="-0.5002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.3963"
                                 y3="-0.4657"
                                 z3="-1.2379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4445"
                                 y3="-1.0912"
                                 z3="0.3973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8812"
                                 y3="-0.7299"
                                 z3="-1.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.9253"
                                 y3="-1.2853"
                                 z3="0.4440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.5850"
                                 y3="1.6104"
                                 z3="-0.5020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6149"
                                 y3="0.9941"
                                 z3="1.1703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.8503"
                                 y3="-1.3221"
                                 z3="1.3757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.0605"
                                 y3="-0.2226"
                                 z3="-0.1887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.2670"
                                 y3="0.7268"
                                 z3="1.0811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.2217"
                                 y3="1.2835"
                                 z3="-0.6030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.5246"
                                 y3="0.5440"
                                 z3="0.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.153094 0.000000 2.406831 6.317755 0.000000 2.946886 7.563593 1.531285 0.000000 1.429385 4.968516 1.534739 2.596232 0.000000 4.381150 8.863686 2.555902 1.530829 3.952024 0.000000 5.352971 10.122831 3.928912 2.559865 5.155451 1.532798 0.000000 2.402877 3.759238 2.594765 3.976698 1.534590 5.150295 6.495066 0.000000 6.771712 11.416405 5.114245 3.928455 6.478616 2.558892 1.531179 7.708272 0.000000 2.904233 2.395724 3.961496 5.168260 2.573792 6.489001 7.727811 1.530557 9.035037 0.000000 7.864249 12.679036 6.449177 5.116706 7.711284 3.929019 2.557460 9.033442 1.530917 10.284338 0.000000 4.336495 1.421116 5.117999 6.470637 3.912800 7.673149 9.008392 2.523348 10.230599 1.523302 11.552366 0.000000 9.248301 13.965393 7.667889 6.444474 9.016886 5.113025 3.921503 10.261562 2.554231 11.580596 1.521127 12.783421 0.000000 2.687028 6.476630 1.097928 2.138625 2.153621 2.779867 4.199989 2.806854 5.241480 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">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|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13228 0.85954 0.94245 0.90312 1.35917 1.10504 1.00473 0.53783 0.36994 0.20775 1.13230 0.85952 0.94404 0.90123 0.96780 1.15939 1.33648 0.18675 0.42613 0.51583 1.17427 0.81413 0.72607 0.61090 0.87016 0.89881 0.90811 0.04875 0.19720 0.22612 1.17425 0.81420 0.72440 0.60057 0.85708 0.89884 0.92066 0.03469 0.13866 0.20591 1.17441 0.81404 0.74188 0.53761 0.89938 0.75166 0.91027 0.02541 0.03068 0.17978 1.17427 0.81419 0.72492 0.60287 0.86720 0.89002 0.91526 0.04637 0.15257 0.19874 1.17427 0.81420 0.72542 0.60292 0.86551 0.88908 0.91845 0.04380 0.14938 0.20040 1.17427 0.81417 0.72555 0.61210 0.86915 0.89988 0.91027 0.06009 0.18955 0.20888 1.17427 0.81421 0.72640 0.59629 0.86672 0.88798 0.91693 0.03884 0.14671 0.19328 1.17424 0.81422 0.72646 0.59106 0.85147 0.89986 0.93408 0.03295 0.12211 0.20688 1.17426 0.81426 0.72611 0.58827 0.86244 0.89136 0.92026 0.04428 0.14833 0.19757 1.17435 0.81421 0.74623 0.59019 0.78609 0.88058 0.94593 0.05332 0.14923 0.21853 1.17422 0.81433 0.72671 0.66961 0.89146 0.90933 0.92193 0.16357 0.19991 0.22968 0.51881 0.28546 0.51780 0.27793 0.51685 0.26582 0.51884 0.28091 0.52302 0.24972 0.51950 0.28799 0.51959 0.28325 0.51893 0.28582 0.51893 0.28317 0.51753 0.28165 0.51868 0.28704 0.51906 0.28907 0.51895 0.29002 0.51581 0.26589 0.51335 0.25252 0.51947 0.28133 0.51948 0.28046 0.52493 0.28775 0.52514 0.28749 0.50009 0.17834 0.51597 0.26639 0.51571 0.27307 0.51565 0.27313 0.50095 0.15723</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2725 3.2879 1.4208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5922</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8080 -87.8532 -79.4974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.5046 -6.3995 -2.1656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0885 -4.1337 4.2221 -16.5046 -6.3995 -2.1656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.2651 0.6175 2.6278 -9.3014 87.7810 33.1738 -14.1106 -6.6037 -0.0570 1.7582</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9073.7387 -350.2123 -168.2700 -701.7405 -240.0349 -4.2182 -15.0648 -0.9022 -5.3078 -1644.7350 -1613.7651 -78.0540 -16.3601 -0.2149 13.2111</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.856654"
                                 y3="-1.478182"
                                 z3="0.76976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.791936"
                                 y3="-0.111298"
                                 z3="-0.314221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.498747"
                                 y3="0.515733"
                                 z3="0.142807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.76826"
                                 y3="-0.296051"
                                 z3="-0.202987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.810686"
                                 y3="-0.265948"
                                 z3="-0.084713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.077025"
                                 y3="0.451839"
                                 z3="0.135109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.348084"
                                 y3="-0.345792"
                                 z3="-0.234655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.070735"
                                 y3="0.603054"
                                 z3="0.128099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.65888"
                                 y3="0.395767"
                                 z3="0.111956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.377778"
                                 y3="-0.135533"
                                 z3="-0.232863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.930718"
                                 y3="-0.399769"
                                 z3="-0.261441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.624365"
                                 y3="0.686117"
                                 z3="0.101914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.235024"
                                 y3="0.348702"
                                 z3="0.089424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.455584"
                                 y3="0.844055"
                                 z3="1.204885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523073"
                                 y3="1.442173"
                                 z3="-0.467403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.735454"
                                 y3="-1.261851"
                                 z3="0.337974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.756303"
                                 y3="-0.544627"
                                 z3="-1.28477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.820419"
                                 y3="-0.689282"
                                 z3="-1.107211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.093195"
                                 y3="1.429696"
                                 z3="-0.391286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.095768"
                                 y3="0.684363"
                                 z3="1.221001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.333343"
                                 y3="-0.57526"
                                 z3="-1.320842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.330886"
                                 y3="-1.324378"
                                 z3="0.288885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.975436"
                                 y3="1.52353"
                                 z3="-0.484175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.099138"
                                 y3="0.934813"
                                 z3="1.18983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.676503"
                                 y3="0.62221"
                                 z3="1.198911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.675671"
                                 y3="1.376001"
                                 z3="-0.409319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.390754"
                                 y3="-0.370809"
                                 z3="-1.314694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.420217"
                                 y3="-1.09907"
                                 z3="0.306582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.91298"
                                 y3="-0.625079"
                                 z3="-1.347454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.913318"
                                 y3="-1.379217"
                                 z3="0.258815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.60026"
                                 y3="1.659319"
                                 z3="-0.437824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.659156"
                                 y3="0.895639"
                                 z3="1.194532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.836373"
                                 y3="-1.181053"
                                 z3="1.716618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.128691"
                                 y3="-0.239344"
                                 z3="-0.190003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.292801"
                                 y3="0.556352"
                                 z3="1.174772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.289269"
                                 y3="1.318765"
                                 z3="-0.440019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.622263"
                                 y3="0.389915"
                                 z3="-0.113796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.234539 0.000000 2.492525 6.340841 0.000000 3.038724 7.563272 1.543981 0.000000 1.483829 4.988932 1.544013 2.581833 0.000000 4.427368 8.898173 2.576575 1.544834 3.959525 0.000000 5.420374 10.143043 3.960153 2.580498 5.161567 1.545488 0.000000 2.493445 3.814876 2.573512 3.956754 1.545373 5.149985 6.498703 0.000000 6.811503 11.469958 5.159114 3.964180 6.506292 2.582568 1.545391 7.732411 0.000000 3.027214 2.415650 3.951222 5.148628 2.574669 6.491909 7.728723 1.544074 9.058828 0.000000 7.929030 12.726034 6.506888 5.163831 7.744578 3.966541 2.583337 9.065515 1.545922 10.311922 0.000000 4.396118 1.473859 5.128612 6.474819 3.935150 7.705024 9.037863 2.555114 10.287348 1.530086 11.611681 0.000000 9.298331 14.040303 7.735758 6.505401 9.068240 5.159232 3.961773 10.308970 2.576672 11.627361 1.544192 12.863821 0.000000 2.746837 6.585570 1.112505 2.186262 2.175194 2.777114 4.237441 2.838409 5.249114 4.290724 6.669488 5.287512 7.786853 0.000000 3.440565 6.460293 1.109612 2.181486 2.173035 2.846803 4.270462 2.747604 5.318201 4.171681 6.714655 5.188345 7.854539 1.777315 0.000000 2.636714 7.642691 2.172820 1.107467 2.766463 2.185795 2.827173 4.243701 4.265214 5.266839 5.300307 6.655644 6.700751 2.570009 3.089380 0.000000 3.452559 7.622706 2.176578 1.110039 2.847320 2.180208 2.803499 4.237876 4.250329 5.256677 5.276624 6.644588 6.682834 3.097659 2.500453 1.774301 0.000000 2.036344 5.067433 2.182069 2.770111 1.106711 4.246833 5.252882 2.181608 6.681693 2.758842 7.802518 4.221813 9.192953 3.091874 2.575959 2.991469 2.586880 0.000000 5.040346 9.018101 2.799776 2.183830 4.267257 1.110657 2.179825 5.255404 2.811584 6.659469 4.253280 7.768969 5.276176 3.063823 2.617404 3.101565 2.546281 4.507659 0.000000 4.527898 9.054351 2.814684 2.179732 4.227099 1.110666 2.179093 5.281459 2.807634 6.685264 4.252037 7.800822 5.273052 2.556396 3.206760 2.533365 3.095718 4.758571 1.776231 0.000000 5.667623 10.185766 4.244697 2.811975 5.299502 2.180152 1.110259 6.670838 2.180103 7.799901 2.810602 9.157284 4.250372 4.769667 4.435126 3.157864 2.577475 5.159449 2.534145 3.095029 0.000000 5.212050 10.213071 4.251287 2.804718 5.262662 2.179624 1.109964 6.687421 2.180314 7.817229 2.813696 9.180064 4.252208 4.458533 4.804037 2.596649 3.116549 5.374791 3.095066 2.535625 1.775500 0.000000 3.440102 4.155385 2.746406 4.171954 2.172198 5.201864 6.598752 1.109611 7.740155 2.186827 9.114180 2.839294 10.293819 3.108740 2.453770 4.712216 4.340979 2.572698 5.070350 5.415620 6.701166 6.962607 0.000000 2.746411 4.122290 2.834417 4.290890 2.174028 5.304561 6.725755 1.112719 7.851066 2.191943 9.242598 2.760830 10.409098 2.645154 3.104827 4.500565 4.814230 3.090179 5.450244 5.201034 7.068282 6.874653 1.778816 0.000000 6.875897 11.591061 5.282983 4.252398 6.672342 2.813892 2.181018 7.820915 1.110432 9.198052 2.179479 10.359314 2.802106 5.136883 5.521280 4.452277 4.785202 7.017708 3.139147 2.581578 3.096315 2.535358 7.886528 7.781928 0.000000 7.225501 11.564044 5.274420 4.255137 6.698821 2.811306 2.181184 7.803402 1.110346 9.180459 2.179535 10.335766 2.802565 5.405405 5.199490 4.800211 4.451593 6.852127 2.583098 3.129250 2.537743 3.096446 7.652895 7.949817 1.776121 0.000000 3.463075 2.614186 4.249469 5.277965 2.860175 6.679135 7.813881 2.184608 9.193414 1.107195 10.375114 2.155381 11.732346 4.828016 4.354741 5.459238 5.150078 2.598287 6.792356 7.044013 7.726805 7.943834 2.506273 3.105730 9.461472 9.277452 0.000000 2.632511 2.643131 4.244094 5.274921 2.767102 6.681981 7.823482 2.179491 9.203392 1.105081 10.390069 2.163042 11.746822 4.505662 4.716429 5.158335 5.443910 2.987588 7.021838 6.817247 7.939810 7.754397 3.096888 2.581096 9.301042 9.453765 1.777573 0.000000 8.098000 12.757211 6.680762 5.280739 7.834444 4.251153 2.809807 9.186551 2.178250 10.362513 1.109281 11.701720 2.181895 7.016509 6.816949 5.482055 5.157686 7.737397 4.441522 4.783587 2.580255 3.135894 9.185081 9.491541 3.093313 2.532855 10.306924 10.475470 0.000000 7.787383 12.781216 6.687218 5.278080 7.811378 4.252672 2.809254 9.201071 2.178474 10.377628 1.109183 11.722131 2.182041 6.811821 7.065038 5.179799 5.447385 7.883701 4.786018 4.444981 3.130165 2.583189 9.380188 9.351251 2.533615 3.093445 10.472189 10.337442 1.774493 0.000000 5.031576 2.137862 5.260262 6.666084 4.265233 7.792751 9.172492 2.799010 10.351270 2.181276 11.714710 1.113113 12.912793 5.461762 5.081915 7.019713 6.780899 4.500134 7.697022 7.932912 9.251072 9.444359 2.628743 3.070794 10.457837 10.279876 2.520560 3.091173 11.772876 11.928139 0.000000 4.502719 2.138562 5.280178 6.684674 4.218587 7.820986 9.204027 2.814748 10.386709 2.177774 11.752580 1.113069 12.953002 5.203838 5.425871 6.802903 7.027049 4.748252 7.930888 7.757847 9.452814 9.304275 3.227175 2.560322 10.339276 10.469563 3.083658 2.510436 11.945234 11.831006 1.803125 0.000000 0.992591 5.461345 2.673052 3.354434 2.020611 4.525725 5.602118 2.688881 6.873835 3.369322 8.053001 4.521336 9.342277 2.503899 3.657324 2.919157 4.016881 2.866375 5.167279 4.380313 6.026534 5.362791 3.668204 2.519716 6.777708 7.311966 4.046012 2.944686 8.351654 7.888103 5.184224 4.381654 0.000000 10.107571 14.921694 8.666810 7.360661 9.939971 6.099680 4.782000 11.235568 3.540358 12.506974 2.204977 13.787250 1.105676 8.764089 8.818020 7.482262 7.459479 10.001426 6.265256 6.264210 4.938319 4.942223 11.247039 11.373071 3.819550 3.818479 12.570550 12.588122 2.529399 2.531526 13.861834 13.903592 10.189432 0.000000 9.381678 14.178952 7.859696 6.722681 9.226915 5.319412 4.284990 10.416362 2.844803 11.775507 2.198214 12.962293 1.106544 7.753783 8.035502 6.856011 7.070171 9.476805 5.500107 5.198814 4.815178 4.474227 10.446254 10.398839 2.617238 3.167102 11.981758 11.861238 3.108265 2.547230 13.040246 12.956415 9.308812 1.787305 0.000000 9.640248 14.154195 7.850971 6.722155 9.243741 5.315057 4.283207 10.400226 2.841751 11.759162 2.197933 12.940475 1.106468 7.931823 7.813365 7.086420 6.845837 9.352210 5.197487 5.489436 4.473537 4.815215 10.266842 10.522492 3.161934 2.614405 11.833962 11.979791 2.548753 3.108169 12.894028 13.058044 9.704510 1.787411 1.785731 0.000000 6.124762 0.990368 7.129247 8.418990 5.848541 9.702679 10.995653 4.562932 12.283220 3.288914 13.576771 2.031222 14.858734 7.301127 7.185457 8.531346 8.511458 5.984391 9.774879 9.813690 11.064079 11.093802 4.797423 4.738672 12.370805 12.340944 3.530369 3.556247 13.629194 13.655791 2.409331 2.412730 6.268563 15.763703 14.971548 14.943995 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.1424412 0.1402458 0.1382408</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= 165 166 166 166 166 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 8001 NPrTT= 39126 LenC2= 6571 LenP2D= 20977.</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= 178 RedAO= T EigKep= 1.31D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 165 166 166 166 166 MxSgAt= 37 MxSgA2= 37.</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">-582.804168998821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.919265797105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115096798284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.196481621118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277215824014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.205612831792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009131210674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.209819338298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004206506505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.209835915083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016576786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.209840448989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004533906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210074898454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234449465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210074983092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210075050995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210075068449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210075069755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210075069795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.210075069779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-583.210075070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.809326845997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.927878252115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.792880875690e+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=129889738.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115812 IEndB=      115812 NGot=   939524096 MDV=   812501939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501939 LenY=   812469814</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.07220372e-01 1.29357556e+00 5.58994572e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001173025 -0.034874056 -0.006848331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016314355 -0.025535298 -0.009593830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001874564 0.008195258 -0.000019959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002202266 -0.002319942 -0.001696044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215643 0.012457679 -0.003005893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627710 -0.000817857 -0.001619401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140391 0.002570426 0.000740274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889750 0.005535635 -0.001597039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000179365 -0.002662031 -0.000539460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008603 0.000578338 -0.001423812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002794610 -0.000872930 -0.000355485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015304183 0.003271642 0.000857706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447221 0.000578926 0.000337281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001962545 0.004002048 0.009253067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968598 0.008129123 -0.003111706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572122 -0.006706236 0.001834755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000553686 -0.003300319 -0.007784588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000434368 -0.005606353 -0.006176088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712821 0.007947017 -0.003490779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038839 0.003179836 0.008092065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252881 -0.003394027 -0.007666982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127790 -0.007398952 0.003646161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269146 0.008031546 -0.003279026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583858 0.003859394 0.009054271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377133 0.003509926 0.007806733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125188 0.007514159 -0.003960584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282813 -0.000687483 -0.006963802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203859 -0.004017481 0.003391676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538601 -0.003853221 -0.007305111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100665 -0.007483037 0.003565600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006985623 0.012249208 -0.004757323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007009837 0.006133045 0.011972134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000142741 0.000192026 0.017207446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007241784 -0.002429201 -0.000978052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625217 0.003216834 0.006833003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001318696 0.006604611 -0.003623071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017144434 0.004201750 0.001204195</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034874056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006909200</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-583.220943613086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.220981888051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038274964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.220980681247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001206804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329411579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348730332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329453601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329544039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329566367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329567043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329567097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221329567099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-583.221329567</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.800980124942e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.910256637422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.710506558764e+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=129889738.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115812 IEndB=      115812 NGot=   939524096 MDV=   812501939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501939 LenY=   812469814</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-18.752170 -18.751095 -9.944489 -9.939134 -9.896551 -9.892226 -9.884711 -9.884422 -9.883909 -9.882896 -9.882487 -9.882400 -9.876723 -0.917867 -0.916551 -0.728669 -0.717279 -0.699307 -0.668745 -0.635140 -0.599226 -0.557463 -0.531128 -0.523593 -0.508415 -0.506803 -0.449790 -0.433826 -0.421535 -0.410810 -0.403063 -0.390065 -0.385601 -0.372690 -0.361198 -0.355178 -0.339990 -0.334959 -0.326001 -0.314817 -0.312349 -0.302203 -0.290579 -0.288676 -0.285311 -0.275654 -0.273693 -0.270355 -0.268893 -0.260299 -0.257948 -0.213423 -0.210485 0.041008 0.047277 0.086919 0.089662 0.092104 0.093328 0.103198 0.113808 0.117248 0.121246 0.128074 0.141768 0.144905 0.148814 0.154932 0.158681 0.164434 0.166634 0.176146 0.179240 0.182829 0.185913 0.193240 0.196809 0.197860 0.201439 0.202792 0.208633 0.219222 0.229658 0.235111 0.239009 0.246556 0.249309 0.260001 0.266458 0.274595 0.282027 0.299693 0.301066 0.307898 0.310662 0.312619 0.318578 0.332108 0.346494 0.353437 0.357963 0.366072 0.372684 0.386741 0.395944 0.404856 0.417073 0.427057 0.436089 0.461810 0.475180 0.478546 0.493744 0.498192 0.504891 0.520587 0.535506 0.548344 0.553767 0.584567 0.610182 0.661159 0.696665 0.760126 0.763670 0.776550 0.805306 0.832853 0.857118 0.874326 0.895356 0.913639 0.935807 0.961983 0.964025 0.977628 0.983199 0.992449 1.001806 1.015351 1.017746 1.027932 1.058275 1.069348 1.082338 1.086414 1.102623 1.128740 1.130942 1.143075 1.166455 1.176470 1.177679 1.183357 1.186728 1.201218 1.206944 1.239732 1.295750 1.305893 1.380502 1.461245 1.549589 1.659557 1.666881 22.464042 22.525134 22.553042 22.583436 22.614605 22.632937 22.651187 22.670811 22.677262 22.689170 22.695296 41.488895 41.512696</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1113.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T15:43:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.421862 -0.429461 -0.474525 -0.369270 -0.065113 -0.386407 -0.383414 -0.463911 -0.361637 -0.353328 -0.367141 -0.358664 -0.700757 0.195729 0.204265 0.217333 0.200252 0.227258 0.192514 0.197163 0.195256 0.197898 0.200818 0.194274 0.191876 0.191026 0.218302 0.234129 0.199197 0.200062 0.187318 0.187367 0.321569 0.217639 0.211213 0.211216 0.341814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="178">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|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13238 0.85945 0.94855 0.91442 1.35210 1.09876 0.97758 0.54926 0.39610 0.20600 1.13238 0.85947 0.94640 0.91828 0.95601 1.15849 1.31493 0.20223 0.44489 0.51718 1.17431 0.81416 0.72387 0.62519 0.86557 0.88677 0.90471 0.05083 0.17170 0.23322 1.17429 0.81421 0.72259 0.61867 0.85180 0.89424 0.91138 0.04140 0.14941 0.18883 1.17449 0.81404 0.74109 0.56043 0.89373 0.77357 0.85901 0.02243 0.06144 0.15847 1.17431 0.81421 0.72341 0.61902 0.86061 0.88394 0.90601 0.05019 0.15290 0.19499 1.17431 0.81422 0.72387 0.61817 0.85864 0.88479 0.90815 0.04571 0.15312 0.19340 1.17431 0.81419 0.72322 0.62717 0.86471 0.88742 0.90584 0.06486 0.16761 0.20585 1.17432 0.81423 0.72485 0.61164 0.85898 0.88330 0.90667 0.04046 0.15024 0.18792 1.17426 0.81423 0.72520 0.60305 0.84537 0.89976 0.92566 0.03082 0.13568 0.19711 1.17431 0.81428 0.72449 0.60713 0.85250 0.88633 0.90990 0.04677 0.15257 0.18869 1.17444 0.81422 0.74313 0.61503 0.77455 0.87000 0.92556 0.06406 0.14898 0.21215 1.17427 0.81436 0.72499 0.68404 0.88293 0.90272 0.91271 0.16720 0.20610 0.22731 0.51245 0.29244 0.51237 0.28714 0.51153 0.26648 0.51367 0.29403 0.51752 0.26884 0.51400 0.29774 0.51395 0.29544 0.51358 0.29596 0.51358 0.29373 0.51227 0.28943 0.51210 0.30080 0.51358 0.29954 0.51363 0.29959 0.51165 0.27619 0.50930 0.24905 0.51416 0.29072 0.51417 0.29015 0.51609 0.30056 0.51592 0.29845 0.49129 0.19179 0.51141 0.27322 0.51098 0.27962 0.51102 0.27969 0.49110 0.16874</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.434599 -0.450280 -0.450330 -0.366829 -0.058700 -0.379594 -0.374378 -0.435176 -0.352611 -0.351150 -0.356964 -0.342122 -0.696629 0.195114 0.200486 0.221991 0.192305 0.213646 0.188260 0.190610 0.190460 0.192691 0.198297 0.187106 0.186879 0.186788 0.212169 0.241645 0.195111 0.195685 0.183355 0.185629 0.316922 0.215373 0.209393 0.209289 0.340158</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">8.24343785e-02 1.33338705e+00 4.97465877e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2095 3.3891 1.2644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6234</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.9552 -88.4592 -79.6848</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7506 -6.4831 -0.9219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7445 -4.7594 4.0149 -15.7506 -6.4831 -0.9219</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.1245 1.9005 4.2669 -5.5781 82.4516 34.3714 -13.9817 -5.9794 -3.7770 0.4764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8961.9827 -352.6025 -183.2970 -624.4203 -246.9905 -6.8424 -3.1010 -6.3484 -1.3976 -1681.0455 -1649.8265 -84.8777 -19.7900 5.8223 10.8051</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">-583.2213296</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.148E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.538E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5535411,-3.5385345,2.9849934,-11.7102102,-4.8200296,-0.6853965</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0824344 1.3333871 0.4974659</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.856654"
                        y3="-1.47818232"
                        z3="0.76976009">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000045064 0.000028161 -0.000090544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000103826 -0.000007697 -0.000032719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022647 0.000037570 0.000019553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000579 0.000044509 0.000015436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004048 -0.000084686 0.000028831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002847 -0.000003250 -0.000011570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002139 0.000014915 0.000012418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000045357 -0.000019618 0.000026010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000818 -0.000004625 -0.000009021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021835 -0.000010664 0.000013432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006728 0.000010017 -0.000002549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000051421 -0.000049261 0.000008968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002667 -0.000007510 -0.000013012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003700 0.000009007 0.000005674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012824 -0.000012613 -0.000017165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003461 -0.000018967 0.000008041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007911 -0.000016830 -0.000008971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003091 -0.000036631 -0.000009309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009197 -0.000006928 -0.000015735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000178 0.000021963 0.000007286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002255 -0.000008085 -0.000003692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001357 -0.000016675 0.000016915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000575 0.000004490 -0.000047480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006187 -0.000008065 -0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004190 0.000025238 0.000009495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000535 0.000005461 -0.000011689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013392 -0.000022688 -0.000013011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000028291 -0.000004594 0.000008005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001289 -0.000012670 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006811 -0.000008923 0.000014564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005601 0.000029464 -0.000021901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000026665 0.000031968 0.000006630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000032501 0.000038541 0.000077724</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000028257 0.000019795 0.000043336</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-6.79193598"
                        y3="-0.11129798"
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                        x3="0.76826046"
                        y3="-0.29605145"
                        z3="-0.20298716"/>
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                        x3="-1.81068609"
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                        z3="-0.08471278"/>
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                        z3="0.13510917"/>
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                        z3="-0.23465499"/>
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                        x3="5.93071841"
                        y3="-0.39976943"
                        z3="-0.26144073"/>
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                        x3="-5.6243651"
                        y3="0.68611667"
                        z3="0.10191417"/>
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                        z3="0.08942357"/>
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                        x3="-7.62226318"
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.85665"
                        y3="-1.47818"
                        z3="0.76976"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.79194"
                        y3="-0.1113"
                        z3="-0.31422"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.49875"
                        y3="0.51573"
                        z3="0.14281"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.76826"
                        y3="-0.29605"
                        z3="-0.20299"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.81069"
                        y3="-0.26595"
                        z3="-0.08471"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.07702"
                        y3="0.45184"
                        z3="0.13511"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.34808"
                        y3="-0.34579"
                        z3="-0.23466"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.07073"
                        y3="0.60305"
                        z3="0.1281"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.65888"
                        y3="0.39577"
                        z3="0.11196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.37778"
                        y3="-0.13553"
                        z3="-0.23286"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.93072"
                        y3="-0.39977"
                        z3="-0.26144"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.62437"
                        y3="0.68612"
                        z3="0.10191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.23502"
                        y3="0.3487"
                        z3="0.08942"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.45558"
                        y3="0.84406"
                        z3="1.20488"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52307"
                        y3="1.44217"
                        z3="-0.4674"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.73545"
                        y3="-1.26185"
                        z3="0.33797"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7563"
                        y3="-0.54463"
                        z3="-1.28477"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.82042"
                        y3="-0.68928"
                        z3="-1.10721"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0932"
                        y3="1.4297"
                        z3="-0.39129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09577"
                        y3="0.68436"
                        z3="1.2210"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.33334"
                        y3="-0.57526"
                        z3="-1.32084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.33089"
                        y3="-1.32438"
                        z3="0.28889"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.97544"
                        y3="1.52353"
                        z3="-0.48418"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.09914"
                        y3="0.93481"
                        z3="1.18983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6765"
                        y3="0.62221"
                        z3="1.19891"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.67567"
                        y3="1.3760"
                        z3="-0.40932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.39075"
                        y3="-0.37081"
                        z3="-1.31469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.42022"
                        y3="-1.09907"
                        z3="0.30658"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.91298"
                        y3="-0.62508"
                        z3="-1.34745"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.91332"
                        y3="-1.37922"
                        z3="0.25882"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60026"
                        y3="1.65932"
                        z3="-0.43782"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.65916"
                        y3="0.89564"
                        z3="1.19453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.83637"
                        y3="-1.18105"
                        z3="1.71662"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.12869"
                        y3="-0.23934"
                        z3="-0.1900"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.2928"
                        y3="0.55635"
                        z3="1.17477"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.28927"
                        y3="1.31877"
                        z3="-0.44002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.62226"
                        y3="0.38992"
                        z3="-0.1138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C 11 H 24 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/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/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-26885.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=000077954-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000077954</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000163 0.000052 0.084259 0.028321</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">-9.871447e-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">775.8866532612</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.856654"
                                 y3="-1.478182"
                                 z3="0.76976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.791936"
                                 y3="-0.111298"
                                 z3="-0.314221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.498747"
                                 y3="0.515733"
                                 z3="0.142807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.76826"
                                 y3="-0.296051"
                                 z3="-0.202987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.810686"
                                 y3="-0.265948"
                                 z3="-0.084713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.077025"
                                 y3="0.451839"
                                 z3="0.135109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.348084"
                                 y3="-0.345792"
                                 z3="-0.234655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.070735"
                                 y3="0.603054"
                                 z3="0.128099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.65888"
                                 y3="0.395767"
                                 z3="0.111956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.377778"
                                 y3="-0.135533"
                                 z3="-0.232863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.930718"
                                 y3="-0.399769"
                                 z3="-0.261441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.624365"
                                 y3="0.686117"
                                 z3="0.101914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.235024"
                                 y3="0.348702"
                                 z3="0.089424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.455584"
                                 y3="0.844055"
                                 z3="1.204885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523073"
                                 y3="1.442173"
                                 z3="-0.467403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.735454"
                                 y3="-1.261851"
                                 z3="0.337974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.756303"
                                 y3="-0.544627"
                                 z3="-1.28477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.820419"
                                 y3="-0.689282"
                                 z3="-1.107211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.093195"
                                 y3="1.429696"
                                 z3="-0.391286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.095768"
                                 y3="0.684363"
                                 z3="1.221001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.333343"
                                 y3="-0.57526"
                                 z3="-1.320842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.330886"
                                 y3="-1.324378"
                                 z3="0.288885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.975436"
                                 y3="1.52353"
                                 z3="-0.484175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.099138"
                                 y3="0.934813"
                                 z3="1.18983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.676503"
                                 y3="0.62221"
                                 z3="1.198911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.675671"
                                 y3="1.376001"
                                 z3="-0.409319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.390754"
                                 y3="-0.370809"
                                 z3="-1.314694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.420217"
                                 y3="-1.09907"
                                 z3="0.306582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.91298"
                                 y3="-0.625079"
                                 z3="-1.347454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.913318"
                                 y3="-1.379217"
                                 z3="0.258815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.60026"
                                 y3="1.659319"
                                 z3="-0.437824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.659156"
                                 y3="0.895639"
                                 z3="1.194532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.836373"
                                 y3="-1.181053"
                                 z3="1.716618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.128691"
                                 y3="-0.239344"
                                 z3="-0.190003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.292801"
                                 y3="0.556352"
                                 z3="1.174772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.289269"
                                 y3="1.318765"
                                 z3="-0.440019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.622263"
                                 y3="0.389915"
                                 z3="-0.113796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.234539 0.000000 2.492525 6.340841 0.000000 3.038724 7.563271 1.543980 0.000000 1.483829 4.988932 1.544012 2.581832 0.000000 4.427369 8.898173 2.576576 1.544835 3.959525 0.000000 5.420374 10.143043 3.960153 2.580498 5.161566 1.545487 0.000000 2.493444 3.814876 2.573512 3.956753 1.545373 5.149985 6.498703 0.000000 6.811503 11.469958 5.159114 3.964180 6.506292 2.582568 1.545392 7.732411 0.000000 3.027214 2.415650 3.951222 5.148628 2.574668 6.491910 7.728723 1.544074 9.058828 0.000000 7.929030 12.726033 6.506887 5.163831 7.744577 3.966540 2.583337 9.065514 1.545922 10.311922 0.000000 4.396118 1.473859 5.128612 6.474818 3.935150 7.705024 9.037862 2.555115 10.287348 1.530086 11.611680 0.000000 9.298332 14.040304 7.735759 6.505401 9.068241 5.159232 3.961774 10.308970 2.576672 11.627361 1.544192 12.863821 0.000000 2.746837 6.585571 1.112505 2.186262 2.175194 2.777114 4.237440 2.838409 5.249114 4.290725 6.669487 5.287512 7.786853 0.000000 3.440564 6.460293 1.109612 2.181486 2.173034 2.846804 4.270462 2.747604 5.318201 4.171680 6.714655 5.188345 7.854540 1.777315 0.000000 2.636714 7.642691 2.172820 1.107468 2.766463 2.185795 2.827172 4.243700 4.265214 5.266839 5.300307 6.655644 6.700751 2.570009 3.089380 0.000000 3.452559 7.622706 2.176578 1.110039 2.847320 2.180208 2.803499 4.237876 4.250328 5.256677 5.276624 6.644588 6.682834 3.097659 2.500453 1.774301 0.000000 2.036344 5.067433 2.182069 2.770110 1.106711 4.246832 5.252881 2.181608 6.681693 2.758842 7.802517 4.221814 9.192953 3.091874 2.575958 2.991468 2.586880 0.000000 5.040346 9.018101 2.799776 2.183830 4.267257 1.110656 2.179825 5.255404 2.811583 6.659469 4.253279 7.768970 5.276176 3.063823 2.617405 3.101565 2.546281 4.507659 0.000000 4.527898 9.054351 2.814684 2.179732 4.227099 1.110667 2.179094 5.281458 2.807635 6.685263 4.252037 7.800821 5.273053 2.556396 3.206760 2.533365 3.095718 4.758570 1.776231 0.000000 5.667623 10.185766 4.244696 2.811976 5.299502 2.180152 1.110259 6.670837 2.180104 7.799900 2.810602 9.157283 4.250373 4.769667 4.435126 3.157864 2.577474 5.159448 2.534145 3.095030 0.000000 5.212050 10.213071 4.251286 2.804719 5.262662 2.179624 1.109964 6.687421 2.180314 7.817229 2.813696 9.180064 4.252208 4.458533 4.804037 2.596649 3.116549 5.374791 3.095066 2.535626 1.775501 0.000000 3.440102 4.155384 2.746407 4.171954 2.172198 5.201865 6.598752 1.109611 7.740155 2.186827 9.114180 2.839293 10.293820 3.108740 2.453769 4.712216 4.340979 2.572698 5.070350 5.415620 6.701166 6.962607 0.000000 2.746410 4.122290 2.834417 4.290889 2.174027 5.304561 6.725755 1.112719 7.851065 2.191943 9.242597 2.760830 10.409098 2.645154 3.104826 4.500565 4.814230 3.090179 5.450244 5.201033 7.068282 6.874653 1.778815 0.000000 6.875897 11.591061 5.282983 4.252398 6.672341 2.813892 2.181017 7.820914 1.110432 9.198052 2.179478 10.359313 2.802106 5.136883 5.521280 4.452276 4.785201 7.017707 3.139146 2.581578 3.096315 2.535357 7.886528 7.781928 0.000000 7.225501 11.564044 5.274420 4.255137 6.698820 2.811305 2.181185 7.803401 1.110346 9.180458 2.179534 10.335765 2.802566 5.405405 5.199490 4.800210 4.451592 6.852126 2.583097 3.129250 2.537743 3.096447 7.652895 7.949816 1.776121 0.000000 3.463075 2.614186 4.249469 5.277964 2.860175 6.679135 7.813880 2.184608 9.193413 1.107195 10.375113 2.155381 11.732347 4.828016 4.354740 5.459238 5.150078 2.598287 6.792356 7.044012 7.726805 7.943833 2.506274 3.105730 9.461472 9.277452 0.000000 2.632511 2.643131 4.244094 5.274921 2.767102 6.681981 7.823482 2.179492 9.203392 1.105082 10.390069 2.163043 11.746823 4.505663 4.716429 5.158336 5.443911 2.987589 7.021838 6.817247 7.939810 7.754397 3.096889 2.581096 9.301041 9.453765 1.777574 0.000000 8.097999 12.757211 6.680761 5.280739 7.834444 4.251152 2.809807 9.186550 2.178250 10.362513 1.109281 11.701719 2.181896 7.016509 6.816949 5.482055 5.157685 7.737396 4.441522 4.783587 2.580255 3.135894 9.185081 9.491541 3.093312 2.532855 10.306923 10.475470 0.000000 7.787382 12.781215 6.687217 5.278080 7.811377 4.252671 2.809254 9.201070 2.178474 10.377628 1.109183 11.722131 2.182041 6.811821 7.065038 5.179799 5.447385 7.883700 4.786017 4.444981 3.130165 2.583189 9.380188 9.351251 2.533614 3.093445 10.472188 10.337442 1.774493 0.000000 5.031576 2.137862 5.260262 6.666083 4.265233 7.792751 9.172492 2.799011 10.351269 2.181276 11.714709 1.113113 12.912793 5.461762 5.081915 7.019713 6.780899 4.500134 7.697022 7.932912 9.251072 9.444359 2.628743 3.070794 10.457837 10.279875 2.520561 3.091173 11.772875 11.928138 0.000000 4.502719 2.138562 5.280178 6.684674 4.218587 7.820987 9.204026 2.814748 10.386708 2.177774 11.752579 1.113070 12.953003 5.203838 5.425871 6.802903 7.027049 4.748252 7.930888 7.757847 9.452814 9.304275 3.227175 2.560322 10.339276 10.469562 3.083658 2.510436 11.945234 11.831005 1.803126 0.000000 0.992591 5.461345 2.673052 3.354434 2.020611 4.525725 5.602118 2.688881 6.873835 3.369322 8.053001 4.521336 9.342278 2.503899 3.657324 2.919158 4.016881 2.866375 5.167279 4.380313 6.026534 5.362791 3.668204 2.519716 6.777708 7.311966 4.046012 2.944685 8.351654 7.888103 5.184224 4.381654 0.000000 10.107570 14.921693 8.666810 7.360661 9.939970 6.099680 4.782000 11.235567 3.540358 12.506973 2.204977 13.787249 1.105675 8.764088 8.818020 7.482261 7.459478 10.001425 6.265255 6.264210 4.938319 4.942223 11.247040 11.373070 3.819550 3.818480 12.570550 12.588122 2.529399 2.531526 13.861834 13.903591 10.189432 0.000000 9.381678 14.178952 7.859696 6.722681 9.226915 5.319412 4.284990 10.416361 2.844803 11.775507 2.198214 12.962293 1.106543 7.753783 8.035503 6.856011 7.070170 9.476805 5.500106 5.198815 4.815178 4.474227 10.446254 10.398839 2.617238 3.167102 11.981758 11.861238 3.108265 2.547229 13.040246 12.956415 9.308813 1.787304 0.000000 9.640248 14.154195 7.850971 6.722155 9.243741 5.315056 4.283207 10.400225 2.841751 11.759162 2.197933 12.940474 1.106469 7.931822 7.813365 7.086420 6.845837 9.352209 5.197486 5.489436 4.473537 4.815216 10.266842 10.522491 3.161934 2.614405 11.833962 11.979791 2.548752 3.108169 12.894027 13.058044 9.704510 1.787412 1.785731 0.000000 6.124762 0.990367 7.129246 8.418989 5.848541 9.702679 10.995653 4.562932 12.283219 3.288914 13.576770 2.031222 14.858734 7.301127 7.185456 8.531346 8.511458 5.984391 9.774880 9.813690 11.064078 11.093801 4.797423 4.738672 12.370805 12.340943 3.530369 3.556247 13.629194 13.655791 2.409331 2.412730 6.268563 15.763703 14.971548 14.943994 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H24O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.860839"
                                 y3="1.566997"
                                 z3="0.560477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.795448"
                                 y3="0.085573"
                                 z3="-0.364408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.503816"
                                 y3="-0.488155"
                                 z3="0.176396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.764708"
                                 y3="0.276029"
                                 z3="-0.260344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.814492"
                                 y3="0.262217"
                                 z3="-0.144611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.072032"
                                 y3="-0.427715"
                                 z3="0.166463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.34464"
                                 y3="0.319579"
                                 z3="-0.292398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.075861"
                                 y3="-0.57451"
                                 z3="0.166858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.653984"
                                 y3="-0.376874"
                                 z3="0.142121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.381428"
                                 y3="0.117291"
                                 z3="-0.281552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.927376"
                                 y3="0.36791"
                                 z3="-0.320099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.629521"
                                 y3="-0.658008"
                                 z3="0.145457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.230215"
                                 y3="-0.334898"
                                 z3="0.119448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.463051"
                                 y3="-0.68866"
                                 z3="1.269925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.527935"
                                 y3="-1.480213"
                                 z3="-0.320069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.73187"
                                 y3="1.299031"
                                 z3="0.162589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.755103"
                                 y3="0.394992"
                                 z3="-1.363948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.821804"
                                 y3="0.561719"
                                 z3="-1.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.088193"
                                 y3="-1.460954"
                                 z3="-0.240614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.088432"
                                 y3="-0.530259"
                                 z3="1.272264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.332239"
                                 y3="0.41905"
                                 z3="-1.398122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.327457"
                                 y3="1.353205"
                                 z3="0.111757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.980345"
                                 y3="-1.560987"
                                 z3="-0.332118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.106664"
                                 y3="-0.778411"
                                 z3="1.260301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.669268"
                                 y3="-0.473252"
                                 z3="1.248256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.670754"
                                 y3="-1.411869"
                                 z3="-0.259591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.392066"
                                 y3="0.223043"
                                 z3="-1.383634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.423898"
                                 y3="1.137875"
                                 z3="0.140123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.911974"
                                 y3="0.463275"
                                 z3="-1.425165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.909998"
                                 y3="1.402004"
                                 z3="0.080693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.605394"
                                 y3="-1.688209"
                                 z3="-0.275405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.666644"
                                 y3="-0.736873"
                                 z3="1.255108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8427"
                                 y3="1.383864"
                                 z3="1.535859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.125037"
                                 y3="0.215266"
                                 z3="-0.225706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.285676"
                                 y3="-0.412838"
                                 z3="1.221848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.284465"
                                 y3="-1.360789"
                                 z3="-0.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.626687"
                                 y3="-0.387757"
                                 z3="-0.107837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 24 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.1424418 0.1402458 0.1382408</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= 8001 NPrTT= 39126 LenC2= 6571 LenP2D= 20977.</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= 178 RedAO= T EigKep= 1.31D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 165 165 165 166 166 MxSgAt= 37 MxSgA2= 37.</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">-582.839065303683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.939944065593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100878761910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.204130071019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264186005427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.215847750480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011717679461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221076251731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005228501251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221097160805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020909074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221103406009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006245204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249722013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146316003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249790729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249872913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249890577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249893151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249893192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.221249893194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-583.221249893</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.800981872134e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.910256783301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.710506929334e+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=129890042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116116 IEndB=      116116 NGot=   939524096 MDV=   812501635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501635 LenY=   812469510</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=  15931 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523544 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=129784687.</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= 15931 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 1.06D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 6.33D+00 3.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.26D-02 1.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 1.66D-06 1.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 4.35D-11 1.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 2.09D-15 4.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 485 with 114 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 128.61 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">168.722 -1.172 110.122 -0.217 -1.673 106.981</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">192.634 0.259 187.853 -0.701 -0.097 186.833</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">PT1448.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T15:49:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.75217 -18.75111 -9.94449 -9.93913 -9.89655 -9.89222 -9.88471 -9.88442 -9.88391 -9.88289 -9.88248 -9.88240 -9.87672 -0.91788 -0.91655 -0.72867 -0.71728 -0.69930 -0.66874 -0.63514 -0.59922 -0.55746 -0.53113 -0.52359 -0.50841 -0.50680 -0.44979 -0.43382 -0.42153 -0.41081 -0.40306 -0.39006 -0.38560 -0.37269 -0.36119 -0.35518 -0.33999 -0.33496 -0.32600 -0.31482 -0.31235 -0.30220 -0.29058 -0.28867 -0.28531 -0.27565 -0.27369 -0.27035 -0.26889 -0.26030 -0.25795 -0.21343 -0.21049</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">0.04101 0.04727 0.08692 0.08966 0.09210 0.09333 0.10320 0.11381 0.11724 0.12125 0.12807 0.14177 0.14490 0.14882 0.15493 0.15868 0.16443 0.16663 0.17615 0.17924 0.18283 0.18591 0.19324 0.19681 0.19786 0.20145 0.20280 0.20863 0.21922 0.22966 0.23511 0.23901 0.24656 0.24931 0.26000 0.26646 0.27459 0.28203 0.29970 0.30108 0.30790 0.31067 0.31262 0.31858 0.33211 0.34650 0.35344 0.35796 0.36608 0.37269 0.38674 0.39595 0.40485 0.41708 0.42706 0.43609 0.46181 0.47518 0.47855 0.49374 0.49819 0.50489 0.52059 0.53550 0.54834 0.55377 0.58456 0.61019 0.66116 0.69666 0.76013 0.76368 0.77655 0.80530 0.83285 0.85712 0.87432 0.89535 0.91364 0.93581 0.96199 0.96403 0.97763 0.98321 0.99245 1.00181 1.01536 1.01775 1.02793 1.05827 1.06935 1.08233 1.08641 1.10262 1.12874 1.13094 1.14308 1.16646 1.17647 1.17768 1.18335 1.18673 1.20122 1.20694 1.23973 1.29575 1.30590 1.38051 1.46124 1.54959 1.65957 1.66688 22.46404 22.52514 22.55304 22.58344 22.61461 22.63294 22.65119 22.67081 22.67726 22.68917 22.69530 41.48889 41.51268</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.434635 -0.450293 -0.450230 -0.366809 -0.058669 -0.379596 -0.374364 -0.435146 -0.352570 -0.351150 -0.356964 -0.342102 -0.696618 0.195079 0.200467 0.221980 0.192283 0.213640 0.188263 0.190599 0.190445 0.192690 0.198304 0.187081 0.186860 0.186780 0.212154 0.241629 0.195102 0.195682 0.183360 0.185620 0.316927 0.215370 0.209388 0.209286 0.340158</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">-0.117707 -0.110135 -0.054685 0.047454 0.154971 -0.000734 0.008771 -0.049761 0.021070 0.102632 0.033820 0.026878 -0.062574</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">-7.99819431e-02 -1.26518030e+00 6.51805695e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68721649e+02 -1.17245837e+00 1.10121769e+02 -2.17257521e-01 -1.67340564e+00 1.06980949e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-27.3985 -7.7661 -0.0006 0.0003 0.0009 7.6651 14.2225 27.1665 37.9501</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">14.0323 26.9745 37.8888 52.3995 69.6250 85.3244 91.2097 103.5953 133.4039 144.7506 149.5142 166.6300 181.9302 228.8206 262.6832 271.1735 288.2245 301.0363 342.7216 400.6455 435.9785 451.8618 521.1875 550.7279 720.0772 728.7909 755.2709 766.5071 805.1795 832.3352 876.0403 887.2059 916.5389 965.2651 979.1730 988.0191 1006.1394 1009.0641 1027.2600 1047.5232 1065.5370 1071.6304 1074.2749 1082.7569 1085.2554 1113.7561 1125.9852 1158.6955 1186.4996 1203.7343 1218.6005 1225.8924 1246.0708 1251.0578 1267.6558 1273.5510 1279.3824 1281.2704 1288.2836 1292.2191 1303.9476 1321.7499 1327.6907 1348.1511 1353.9213 1357.0034 1360.4611 1365.2137 1386.7589 1416.3264 1447.1183 1459.3323 1460.2766 1461.5519 1467.6538 1472.5061 1475.5961 1476.3575 1483.1861 1487.8735 1488.0976 2919.8613 2939.7974 2945.4326 2947.6809 2950.3270 2957.0488 2966.5171 2966.6574 2969.3771 2971.2552 2984.0680 2992.8789 2996.4720 3000.8321 3002.9827 3012.9793 3029.0306 3033.9896 3046.8864 3068.2024 3070.1393 3073.3166 3532.6243 3564.2318</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.3628 2.2747 3.0881 3.9103 2.0322 2.5321 3.0725 2.1495 2.4398 2.0470 2.2453 3.6021 4.6742 1.1128 3.2739 1.1094 1.2860 2.3534 3.5212 3.2207 2.6856 2.7216 2.8480 3.2202 1.0622 1.0955 1.1942 1.2731 1.5156 1.4513 1.3834 1.8902 1.3704 5.4550 4.4402 1.2832 3.4566 3.5226 1.5388 2.3379 2.8080 2.4647 1.2137 2.3065 2.3387 1.9547 2.6205 1.2491 1.7523 1.2632 1.3776 1.3843 1.3532 1.2896 1.2024 1.2512 1.0645 1.1325 1.1468 1.0968 1.2932 1.2543 1.3618 1.5001 1.6805 1.3986 1.5946 1.3365 1.2175 1.4394 1.0844 1.0769 1.0709 1.0721 1.0759 1.0814 1.0771 1.0436 1.0851 1.0904 1.0903 1.0544 1.0616 1.0612 1.0599 1.0588 1.0593 1.1062 1.0607 1.0607 1.0366 1.0961 1.0976 1.0948 1.0826 1.0724 1.1025 1.0957 1.0997 1.1025 1.1007 1.0993 1.1029 1.0656 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0004 0.0010 0.0026 0.0063 0.0058 0.0109 0.0151 0.0136 0.0256 0.0253 0.0296 0.0589 0.0912 0.0343 0.1331 0.0481 0.0629 0.1257 0.2437 0.3046 0.3008 0.3274 0.4558 0.5754 0.3245 0.3428 0.4014 0.4407 0.5789 0.5924 0.6255 0.8766 0.6783 2.9946 2.5082 0.7380 2.0617 2.1132 0.9568 1.5115 1.8784 1.6676 0.8252 1.5932 1.6229 1.4286 1.9575 0.9881 1.4534 1.0784 1.2053 1.2257 1.2379 1.1892 1.1384 1.1957 1.0266 1.0954 1.1214 1.0791 1.2955 1.2910 1.4143 1.6063 1.8150 1.5174 1.7389 1.4677 1.3794 1.7012 1.3380 1.3512 1.3455 1.3493 1.3654 1.3815 1.3818 1.3402 1.4064 1.4222 1.4225 5.2963 5.4059 5.4242 5.4260 5.4302 5.4576 5.7357 5.5001 5.5103 5.3919 5.7505 5.7924 5.7919 5.7437 5.6980 5.8970 5.9229 5.9644 6.0301 6.1051 6.1048 6.1374 7.8352 7.9820</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.7585 0.8385 2.3317 0.4972 5.7485 0.0494 0.0418 0.4646 0.3985 0.2180 1.9948 0.5957 0.1188 0.0000 1.4460 144.6171 93.4342 107.7502 2.2678 11.2625 5.3868 2.2372 7.7058 16.8922 13.2209 0.0973 1.1178 1.8504 9.6755 7.7433 7.6014 5.0686 22.4833 54.7678 4.4116 14.2061 22.5742 8.3752 11.9590 5.2874 0.3158 8.7693 41.0260 2.8366 5.4415 3.4440 21.8711 4.6672 0.0464 14.3722 17.5453 11.7574 7.4081 11.3976 1.5413 6.2490 4.2159 1.0585 1.3849 0.5648 5.1762 2.6055 5.3187 5.1413 0.2841 6.6129 6.1637 15.8169 11.1398 7.8143 0.7433 2.3326 0.0717 1.2227 1.2708 3.9556 1.6092 12.1335 3.4534 10.0409 25.2048 64.1140 2.6168 25.5450 28.9990 4.6604 18.7900 58.9621 10.9818 162.9510 35.0197 3.3717 3.3868 2.2272 31.2565 14.8302 1.8201 44.1188 9.4969 153.0773 97.3725 55.3028 56.7347 3.6494 2.1435</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">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 1 1</array>
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                        x3="2.095768"
                        y3="0.684363"
                        z3="1.221001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.333343"
                        y3="-0.57526"
                        z3="-1.320842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.330886"
                        y3="-1.324378"
                        z3="0.288885"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.975436"
                        y3="1.52353"
                        z3="-0.484175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.099138"
                        y3="0.934813"
                        z3="1.18983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.676503"
                        y3="0.62221"
                        z3="1.198911"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.675671"
                        y3="1.376001"
                        z3="-0.409319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.390754"
                        y3="-0.370809"
                        z3="-1.314694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.420217"
                        y3="-1.09907"
                        z3="0.306582"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.91298"
                        y3="-0.625079"
                        z3="-1.347454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.913318"
                        y3="-1.379217"
                        z3="0.258815"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60026"
                        y3="1.659319"
                        z3="-0.437824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.659156"
                        y3="0.895639"
                        z3="1.194532"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.836373"
                        y3="-1.181053"
                        z3="1.716618"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.128691"
                        y3="-0.239344"
                        z3="-0.190003"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.292801"
                        y3="0.556352"
                        z3="1.174772"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.289269"
                        y3="1.318765"
                        z3="-0.440019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.622263"
                        y3="0.389915"
                        z3="-0.113796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a37" 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 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,4,10,3,8,12,5,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
