<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240145</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82355"
                        y3="0.17874"
                        z3="-1.13986"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19392"
                        y3="-0.26429"
                        z3="1.13163"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.92724"
                        y3="-1.00754"
                        z3="0.12338"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.22056"
                        y3="-0.80798"
                        z3="-1.23908"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18051"
                        y3="-1.28594"
                        z3="1.17266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.68765"
                        y3="0.27206"
                        z3="0.53335"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.82659"
                        y3="-0.0528"
                        z3="-0.1403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8565"
                        y3="-2.22456"
                        z3="0.04768"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.83975"
                        y3="0.65091"
                        z3="-0.40466"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.59428"
                        y3="1.27376"
                        z3="-0.00673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.71696"
                        y3="-1.2361"
                        z3="-0.51598"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.48275"
                        y3="1.97384"
                        z3="0.0075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.67973"
                        y3="2.43373"
                        z3="0.36969"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.20719"
                        y3="-1.74489"
                        z3="-1.63081"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.88744"
                        y3="-0.35559"
                        z3="-1.99678"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.18605"
                        y3="-1.20432"
                        z3="2.21111"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.65617"
                        y3="-2.26957"
                        z3="1.02658"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.94657"
                        y3="1.10273"
                        z3="0.57111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.06997"
                        y3="0.16333"
                        z3="1.56511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.40004"
                        y3="-2.36738"
                        z3="0.98906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.61071"
                        y3="-2.10384"
                        z3="-0.73901"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.31222"
                        y3="-3.15086"
                        z3="-0.16261"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.60565"
                        y3="-0.14843"
                        z3="-0.41093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.46637"
                        y3="0.72872"
                        z3="-1.44618"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1018"
                        y3="1.48635"
                        z3="-0.9685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.38557"
                        y3="1.14895"
                        z3="0.75868"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1503"
                        y3="-2.1673"
                        z3="-0.6113"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.21457"
                        y3="-1.06069"
                        z3="-1.47653"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.48778"
                        y3="-1.40209"
                        z3="0.2451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8880"
                        y3="1.92742"
                        z3="1.02442"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.75888"
                        y3="2.7971"
                        z3="-0.01799"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.30611"
                        y3="2.24058"
                        z3="-0.66391"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.88792"
                        y3="2.56319"
                        z3="-0.38167"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.18333"
                        y3="2.24133"
                        z3="1.33089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.23428"
                        y3="3.37272"
                        z3="0.45058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
               </bondArray>
               <formula concise="C11H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16588.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=000240145.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000240145</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">4 7 5 7 4 5 6 8 14 15 16 17 9 18 19 10 11 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.44 1.4349 1.4396 1.4362 1.5477 1.551 1.5439 1.5331 1.1019 1.1061 1.1043 1.1023 1.5332 1.1138 1.1057 1.5385 1.5278 1.0964 1.0965 1.0948 1.5276 1.1071 1.1092 1.5243 1.1081 1.108 1.0942 1.0959 1.0959 1.0957 1.0965 1.0954 1.0992 1.0988 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">4 5 4 4 4 5 5 6 1 1 1 3 3 14 2 2 2 3 3 16 3 3 3 9 9 18 1 1 1 2 2 10 3 3 3 20 20 21 6 6 6 12 12 23 7 7 7 13 13 25 7 7 7 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34</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">7 7 5 6 8 6 8 8 3 14 15 14 15 15 3 16 17 16 17 17 9 18 19 18 19 19 2 10 11 10 11 11 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">116.378 116.0936 107.0121 110.5955 109.6111 108.7172 108.8942 111.8701 111.0237 109.0042 101.7766 112.3681 112.3623 109.7711 110.8612 102.0065 109.0089 112.6962 112.2539 109.5008 114.3582 107.4216 109.6693 109.6588 109.5949 105.7689 109.4361 105.674 111.1663 105.6578 111.1268 113.477 111.1931 111.405 112.3222 106.8202 107.5282 107.2965 111.4215 110.1767 109.8081 109.6104 109.5303 106.1542 112.2227 108.5797 108.6152 110.0684 110.0976 107.105 112.2561 110.8657 110.8828 107.1581 107.2084 108.2747 111.6796 111.4725 111.2173 107.3102 107.5291 107.4057 110.6716 110.7208 111.558 107.046 108.3452 108.346</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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 18 18 18 19 19 19 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">4 4 4 7 7 7 5 5 5 7 7 7 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 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="93">3 14 15 2 10 11 3 16 17 1 10 11 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">55.4505 -68.8524 175.2184 -53.1111 -166.4561 70.0157 -56.1405 -176.3522 67.9111 53.4718 166.8274 -69.6783 -52.252 70.1196 -165.4899 66.0078 -171.6206 -47.23 -170.1895 -47.8179 76.5727 52.6429 166.2638 -69.5353 -66.8339 46.7869 170.9879 171.048 -75.3312 48.8698 64.1061 -57.8395 -172.336 -178.6793 59.3752 -55.1213 -58.3867 179.6678 65.1712 -177.8443 -58.8093 61.5992 65.3973 -175.5676 -55.1592 -54.7919 64.2432 -175.3484 -176.1118 61.9998 -54.5777 -55.399 -177.2873 66.1352 60.2902 -61.5981 -178.1756 57.9974 -63.8993 179.9554 -57.9519 -179.8486 64.0061 -179.9471 58.1562 -57.9891 -60.718 59.0916 179.3965 61.4332 -178.7572 -58.4523 -179.6668 -59.8573 60.4477 -59.7894 60.2403 -179.9229 62.4262 -177.5441 -57.7073 178.5151 -61.4552 58.3816 -58.6395 59.8961 -179.3544 62.4042 -179.0601 -58.3107 -179.7488 -61.2132 59.5363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7198 LenP2D= 24217.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 2.68D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00105 0.00257 0.00285 0.00294 0.00396 0.00401 0.00442 0.00625 0.01103 0.02089 0.03179 0.03440 0.03613 0.03686 0.04345 0.04592 0.04763 0.04829 0.04837 0.04948 0.05380 0.05415 0.05447 0.05489 0.05490 0.05564 0.05651 0.05674 0.05725 0.05792 0.05829 0.07045 0.08206 0.08417 0.08670 0.08953 0.09184 0.10249 0.11533 0.11705 0.12067 0.12332 0.12538 0.12625 0.12821 0.14756 0.15285 0.15919 0.15992 0.15994 0.16000 0.16000 0.16000 0.16000 0.16012 0.16017 0.16111 0.16130 0.16438 0.17853 0.20082 0.21924 0.22061 0.23342 0.25335 0.27269 0.28624 0.28968 0.29108 0.29424 0.29716 0.30269 0.31372 0.32196 0.32668 0.32810 0.32815 0.32821 0.32937 0.33027 0.33211 0.33303 0.33437 0.33688 0.33779 0.33861 0.34034 0.34077 0.34124 0.34141 0.34162 0.34202 0.34303 0.34413 0.34561 0.34882 0.37505 0.39377 0.40807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.14243187D-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">0.00122985 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.78664 2.79149 2.78763 2.79297 2.93239 2.93737 2.94406 2.92432 2.10174 2.08267 2.08634 2.10191 2.92053 2.09062 2.10011 2.90896 2.91743 2.09076 2.08841 2.09243 2.91997 2.09441 2.09277 2.91184 2.09090 2.09080 2.08481 2.08551 2.08548 2.09121 2.09051 2.08937 2.08488 2.08477 2.08893 1.98631 1.98837 1.85086 1.95599 1.90346 1.90359 1.89707 1.94947 1.95394 1.92899 1.82567 1.91332 1.95323 1.88629 1.95670 1.82219 1.92817 1.94061 1.91969 1.89369 2.03389 1.88838 1.88031 1.89992 1.89522 1.85857 1.93082 1.84896 1.93848 1.85103 1.93734 1.95360 1.93304 1.94671 1.94410 1.87818 1.88235 1.87651 1.95009 1.92775 1.91892 1.90300 1.89858 1.86319 1.98999 1.87312 1.87503 1.92283 1.92326 1.87527 1.96863 1.91143 1.91149 1.88544 1.88472 1.90085 1.93750 1.93512 1.94620 1.87791 1.88207 1.88235 1.92802 1.92870 1.92756 1.89205 1.89359 1.89293 0.99467 -1.14364 3.11326 -0.92351 -2.92207 1.23610 -0.98043 -3.08308 1.16746 0.91656 2.91382 -1.24370 -0.96893 1.17827 -3.01224 1.10642 -3.02956 -0.93689 -3.00899 -0.86178 1.23088 0.96264 2.99512 -1.19002 -1.14693 0.88555 2.98359 3.00699 -1.24371 0.85433 1.03198 -1.11450 -3.11740 3.07597 0.92949 -1.07341 -1.10993 3.02677 1.02388 -3.12442 -1.03299 1.06381 1.14829 -3.04346 -0.94666 -0.95281 1.13862 -3.04777 3.09539 0.97382 -1.07791 -1.04731 3.11430 1.06257 0.96940 -1.15217 3.07928 1.02440 -1.11020 -3.12226 -1.02828 3.12031 1.10826 3.13968 1.00509 -1.00697 -1.08418 1.01612 3.09956 1.07170 -3.11118 -1.02774 3.13628 -1.04660 1.03684 -1.04740 1.03900 3.13677 1.08841 -3.10838 -1.01061 3.11411 -1.08268 1.01509 -1.03301 1.06072 -3.12793 1.07407 -3.11539 -1.02085 3.14030 -1.04916 1.04538</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00002 -0.00007 0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00012 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00007 -0.00001 -0.00011 0.00008 -0.00006 -0.00002 0.00005 -0.00005 0.00001 -0.00002 0.00002 -0.00004 -0.00003 0.00005 -0.00002 0.00004 0.00000 0.00009 0.00000 -0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00004 -0.00005 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00010 0.00006 -0.00003 -0.00003 -0.00007 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00005 -0.00007 -0.00002 -0.00010 -0.00011 0.00002 0.00009 0.00008 0.00003 0.00011 0.00011 0.00001 0.00008 0.00010 -0.00006 0.00001 0.00003 -0.00009 -0.00003 -0.00001 -0.00002 -0.00010 -0.00009 -0.00007 -0.00015 -0.00014 0.00002 -0.00006 -0.00005 -0.00056 -0.00059 -0.00053 -0.00055 -0.00057 -0.00051 -0.00055 -0.00058 -0.00052 -0.00022 -0.00027 -0.00027 -0.00030 -0.00034 -0.00034 -0.00018 -0.00023 -0.00022 -0.00107 -0.00111 -0.00106 -0.00103 -0.00106 -0.00102 -0.00108 -0.00112 -0.00107 0.00010 0.00007 0.00013 0.00004 0.00001 0.00006 0.00007 0.00004 0.00010 -0.00011 -0.00010 -0.00009 -0.00016 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 -0.00013 -0.00009 -0.00014 -0.00009 -0.00005 -0.00011 -0.00009 -0.00005 -0.00010 0.00009 0.00002 0.00005 0.00013 0.00006 0.00008 0.00006 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">0.00000 0.00003 -0.00009 0.00007 -0.00004 -0.00004 0.00000 -0.00009 0.00001 -0.00003 -0.00001 0.00002 -0.00005 -0.00006 0.00003 0.00006 0.00028 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00015 0.00002 -0.00013 0.00006 0.00013 0.00005 0.00003 -0.00014 -0.00014 -0.00009 0.00013 0.00001 0.00013 -0.00003 0.00005 -0.00004 -0.00004 0.00000 -0.00003 0.00006 -0.00017 0.00021 -0.00018 0.00011 -0.00007 0.00013 0.00009 0.00000 0.00004 -0.00008 -0.00001 -0.00004 -0.00006 -0.00002 0.00006 0.00002 -0.00008 0.00009 -0.00009 -0.00002 0.00004 0.00001 -0.00001 0.00008 -0.00009 -0.00001 -0.00008 0.00004 0.00002 0.00014 0.00002 -0.00026 -0.00019 0.00015 0.00008 0.00021 -0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00014 -0.00003 -0.00004 0.00045 0.00060 0.00060 -0.00001 0.00004 0.00007 0.00024 0.00024 0.00021 -0.00033 -0.00033 -0.00044 -0.00054 -0.00075 -0.00070 -0.00053 -0.00073 -0.00068 -0.00057 -0.00077 -0.00072 0.00022 0.00020 0.00026 0.00020 0.00018 0.00023 0.00032 0.00030 0.00035 -0.00012 -0.00031 -0.00048 -0.00021 -0.00041 -0.00057 -0.00023 -0.00042 -0.00059 -0.00237 -0.00241 -0.00227 -0.00230 -0.00233 -0.00219 -0.00230 -0.00233 -0.00219 -0.00104 -0.00097 -0.00108 -0.00079 -0.00073 -0.00084 -0.00062 -0.00055 -0.00066 0.00011 0.00013 0.00002 0.00005 0.00007 -0.00005 0.00014 0.00016 0.00004 -0.00066 -0.00064 -0.00065 -0.00053 -0.00050 -0.00051 -0.00066 -0.00064 -0.00064 0.00013 0.00007 0.00011 0.00005 -0.00001 0.00003 0.00014 0.00008 0.00013 0.00033 0.00051 0.00043 0.00028 0.00046 0.00038 0.00049 0.00066 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-0.00002 -0.00004 -0.00008 0.00001 -0.00006 -0.00002 0.00000 -0.00005 0.00001 -0.00004 -0.00001 0.00002 -0.00005 -0.00001 0.00002 0.00005 0.00016 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00015 0.00003 -0.00010 0.00013 0.00012 -0.00005 0.00011 -0.00020 -0.00016 -0.00004 0.00008 0.00003 0.00011 -0.00001 0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00006 -0.00007 0.00021 -0.00022 0.00008 -0.00007 0.00009 0.00011 0.00004 -0.00001 -0.00004 -0.00006 -0.00004 -0.00006 -0.00003 0.00009 -0.00001 -0.00006 0.00008 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00006 -0.00001 -0.00007 0.00004 0.00001 0.00008 -0.00002 -0.00015 -0.00013 0.00012 0.00005 0.00014 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00008 -0.00002 -0.00004 0.00044 0.00054 0.00053 -0.00003 -0.00007 -0.00004 0.00026 0.00033 0.00029 -0.00030 -0.00022 -0.00033 -0.00053 -0.00067 -0.00060 -0.00058 -0.00072 -0.00065 -0.00066 -0.00080 -0.00073 0.00020 0.00010 0.00017 0.00013 0.00003 0.00009 0.00033 0.00024 0.00030 -0.00068 -0.00090 -0.00100 -0.00076 -0.00098 -0.00108 -0.00078 -0.00101 -0.00111 -0.00260 -0.00267 -0.00253 -0.00260 -0.00268 -0.00253 -0.00248 -0.00256 -0.00241 -0.00211 -0.00208 -0.00214 -0.00182 -0.00179 -0.00185 -0.00170 -0.00167 -0.00174 0.00022 0.00020 0.00014 0.00009 0.00007 0.00001 0.00021 0.00020 0.00013 -0.00077 -0.00074 -0.00074 -0.00068 -0.00065 -0.00064 -0.00080 -0.00076 -0.00076 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 0.00005 0.00004 0.00003 0.00043 0.00053 0.00048 0.00041 0.00051 0.00047 0.00055 0.00065 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.78662 2.79145 2.78755 2.79298 2.93234 2.93735 2.94405 2.92426 2.10175 2.08263 2.08633 2.10193 2.92048 2.09061 2.10013 2.90901 2.91759 2.09077 2.08841 2.09243 2.92001 2.09442 2.09274 2.91183 2.09089 2.09078 2.08480 2.08550 2.08546 2.09121 2.09050 2.08936 2.08486 2.08476 2.08894 1.98616 1.98840 1.85076 1.95613 1.90358 1.90353 1.89717 1.94927 1.95378 1.92895 1.82575 1.91334 1.95334 1.88628 1.95671 1.82212 1.92818 1.94059 1.91970 1.89375 2.03382 1.88858 1.88009 1.90001 1.89514 1.85866 1.93093 1.84900 1.93847 1.85099 1.93728 1.95356 1.93298 1.94668 1.94419 1.87817 1.88228 1.87659 1.95004 1.92774 1.91890 1.90301 1.89859 1.86326 1.98994 1.87311 1.87497 1.92287 1.92327 1.87536 1.96861 1.91127 1.91137 1.88555 1.88477 1.90100 1.93752 1.93509 1.94622 1.87790 1.88207 1.88235 1.92800 1.92872 1.92753 1.89213 1.89357 1.89290 0.99511 -1.14310 3.11379 -0.92354 -2.92214 1.23606 -0.98017 -3.08275 1.16775 0.91626 2.91360 -1.24403 -0.96946 1.17761 -3.01284 1.10584 -3.03028 -0.93754 -3.00965 -0.86258 1.23015 0.96284 2.99523 -1.18985 -1.14680 0.88558 2.98369 3.00732 -1.24348 0.85463 1.03130 -1.11540 -3.11840 3.07522 0.92851 -1.07449 -1.11071 3.02577 1.02277 -3.12702 -1.03567 1.06128 1.14570 -3.04614 -0.94920 -0.95529 1.13606 -3.05018 3.09329 0.97174 -1.08005 -1.04913 3.11251 1.06072 0.96770 -1.15385 3.07754 1.02461 -1.11000 -3.12211 -1.02819 3.12038 1.10827 3.13989 1.00528 -1.00684 -1.08496 1.01538 3.09882 1.07102 -3.11183 -1.02839 3.13548 -1.04737 1.03608 -1.04739 1.03898 3.13674 1.08837 -3.10844 -1.01068 3.11417 -1.08264 1.01512 -1.03258 1.06125 -3.12745 1.07448 -3.11487 -1.02039 3.14084 -1.04851 1.04598</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">0.000050 0.000010 0.005700 0.001230</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.889591e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">4 7 5 7 4 5 6 8 14 15 16 17 9 18 19 10 11 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4746 1.4772 1.4751 1.478 1.5518 1.5544 1.5579 1.5475 1.1122 1.1021 1.104 1.1123 1.5455 1.1063 1.1113 1.5394 1.5438 1.1064 1.1051 1.1073 1.5452 1.1083 1.1074 1.5409 1.1065 1.1064 1.1032 1.1036 1.1036 1.1066 1.1062 1.1056 1.1033 1.1032 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">4 5 4 4 4 5 5 6 1 1 1 3 3 14 2 2 2 3 3 16 3 3 3 9 9 18 1 1 1 2 2 10 3 3 3 20 20 21 6 6 6 12 12 23 7 7 7 13 13 25 7 7 7 27 27 28 9 9 9 30 30 31 10 10 10 33 33 34</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">7 7 5 6 8 6 8 8 3 14 15 14 15 15 3 16 17 16 17 17 9 18 19 18 19 19 2 10 11 10 11 11 20 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">113.8072 113.9253 106.0466 112.0701 109.0602 109.0675 108.694 111.6965 111.9523 110.5229 104.6032 109.625 111.912 108.0765 112.1108 104.4036 110.4758 111.1888 109.9904 108.5003 116.5333 108.196 107.7338 108.8577 108.5879 106.4881 110.628 105.9376 111.0667 106.0563 111.0014 111.9331 110.7551 111.538 111.3888 107.6121 107.8506 107.516 111.7321 110.4522 109.9462 109.0338 108.7807 106.7529 114.0182 107.3219 107.4315 110.1699 110.1946 107.4452 112.7942 109.5167 109.5205 108.0276 107.9867 108.9108 111.0107 110.8745 111.5093 107.5962 107.8344 107.8506 110.4671 110.5062 110.4408 108.4064 108.495 108.4571</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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">7 7 7 4 4 4 7 7 7 5 5 5 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 3 3 3 18 18 18 19 19 19 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 7 7 7 5 5 5 7 7 7 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 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="92">3 14 15 2 10 11 3 16 17 1 10 11 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">56.9905 -65.5257 178.3764 -52.9131 -167.4223 70.8234 -56.1745 -176.6477 66.8905 52.5153 166.9498 -71.2587 -55.5158 67.5102 -172.5888 63.3933 -173.5808 -53.6797 -172.4025 -49.3766 70.5244 55.1554 171.608 -68.183 -65.7142 50.7384 170.9473 172.2878 -71.2596 48.9494 59.1283 -63.8562 -178.6137 176.2403 53.2558 -61.5017 -63.5941 173.4214 58.6639 -179.016 -59.186 60.9518 65.7924 -174.3776 -54.2398 -54.592 65.238 -174.6242 177.3529 55.7958 -61.7598 -60.0065 178.4364 60.8808 55.5426 -66.0146 176.4299 58.6936 -63.6098 -178.8921 -58.916 178.7806 63.4984 179.8905 57.5872 -57.6951 -62.119 58.2195 177.5917 61.404 -178.2575 -58.8853 179.6956 -59.9659 59.4063 -60.0114 59.5302 179.7234 62.3615 -178.0969 -57.9037 178.4256 -62.0328 58.1604 -59.1872 60.7746 -179.2173 61.5396 -178.4986 -58.4905 179.9258 -60.1124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.823548"
                                 y3="0.178737"
                                 z3="-1.139863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.193921"
                                 y3="-0.264294"
                                 z3="1.13163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.927238"
                                 y3="-1.007537"
                                 z3="0.12338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.220559"
                                 y3="-0.807981"
                                 z3="-1.239079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.180507"
                                 y3="-1.285942"
                                 z3="1.172661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.687654"
                                 y3="0.272058"
                                 z3="0.533346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.826591"
                                 y3="-0.052796"
                                 z3="-0.1403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.856497"
                                 y3="-2.224555"
                                 z3="0.047676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.839747"
                                 y3="0.650911"
                                 z3="-0.40466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.594277"
                                 y3="1.273763"
                                 z3="-0.006731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.716961"
                                 y3="-1.236102"
                                 z3="-0.515984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.482749"
                                 y3="1.97384"
                                 z3="0.007501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.679732"
                                 y3="2.433733"
                                 z3="0.369686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.207192"
                                 y3="-1.744887"
                                 z3="-1.630807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.887439"
                                 y3="-0.355591"
                                 z3="-1.996782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.186054"
                                 y3="-1.204316"
                                 z3="2.211109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.656172"
                                 y3="-2.269566"
                                 z3="1.026582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.946569"
                                 y3="1.102732"
                                 z3="0.571108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.069974"
                                 y3="0.163332"
                                 z3="1.565111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.40004"
                                 y3="-2.367384"
                                 z3="0.989064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.610706"
                                 y3="-2.103841"
                                 z3="-0.739005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.312218"
                                 y3="-3.150857"
                                 z3="-0.162605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.605649"
                                 y3="-0.148426"
                                 z3="-0.410932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.466373"
                                 y3="0.72872"
                                 z3="-1.446181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.101798"
                                 y3="1.486351"
                                 z3="-0.968503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.385572"
                                 y3="1.148945"
                                 z3="0.758684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.150301"
                                 y3="-2.167297"
                                 z3="-0.611297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.214573"
                                 y3="-1.060691"
                                 z3="-1.476527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.487776"
                                 y3="-1.402093"
                                 z3="0.245095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.887997"
                                 y3="1.927421"
                                 z3="1.024422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.758878"
                                 y3="2.797099"
                                 z3="-0.017991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.306111"
                                 y3="2.240575"
                                 z3="-0.663905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.887922"
                                 y3="2.563193"
                                 z3="-0.381667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.183329"
                                 y3="2.241331"
                                 z3="1.330886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.234281"
                                 y3="3.372715"
                                 z3="0.450579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                        </bondArray>
                        <formula concise="C11H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.343743 0.000000 2.463388 2.463391 0.000000 1.440005 2.813647 1.547744 0.000000 2.811859 1.439603 1.550999 2.491142 0.000000 3.019018 2.991503 1.543913 2.541720 2.515177 0.000000 1.434862 1.436248 2.926539 2.443040 2.440104 3.592944 0.000000 3.790607 3.784525 1.533097 2.517680 2.509177 2.549012 4.279838 0.000000 3.766059 4.412286 2.585917 3.112036 3.919346 1.533200 4.726500 3.072408 0.000000 2.370348 2.371177 4.197895 3.711555 3.710706 4.430579 1.538487 5.661323 5.484060 0.000000 2.444587 2.445137 3.706914 3.055352 3.047557 4.772449 1.527780 4.712883 5.869431 2.563945 0.000000 4.804480 5.305106 3.928444 4.464793 5.040161 2.528822 5.684909 4.502536 1.527570 6.117234 7.001012 0.000000 2.845487 2.845333 4.324269 4.087535 4.090040 4.004861 2.542534 5.857325 4.919731 1.524340 3.915092 5.195564 0.000000 2.078762 3.285856 2.215353 1.101914 2.840911 3.513128 2.776191 2.702998 4.065356 4.177086 2.792961 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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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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.13228 0.85942 0.93539 0.91052 1.06819 1.18331 1.20312 0.23667 0.36095 0.36031 1.13228 0.85942 0.93576 0.91084 1.15288 1.19409 1.10661 0.32327 0.34422 0.29076 1.17432 0.81399 0.72690 0.46707 0.86057 0.87387 0.85780 -0.03375 -0.03755 -0.06436 1.17438 0.81402 0.74138 0.64708 0.81888 0.85762 0.92362 0.12955 0.18249 0.14524 1.17439 0.81400 0.74223 0.64715 0.81743 0.83447 0.94470 0.10380 0.14311 0.21537 1.17428 0.81413 0.72119 0.64555 0.89011 0.88843 0.88770 0.09030 0.11834 0.14539 1.17458 0.81391 0.76998 0.37955 0.80883 0.94260 0.70441 -0.01907 0.02822 -0.00002 1.17420 0.81426 0.72205 0.72554 0.91021 0.89240 0.92749 0.20880 0.17879 0.24968 1.17426 0.81425 0.72321 0.60809 0.88849 0.88311 0.89541 0.13248 0.10712 0.16468 1.17427 0.81413 0.72768 0.62550 0.89313 0.85278 0.92678 0.15382 0.05551 0.18383 1.17417 0.81427 0.72674 0.68061 0.90787 0.90277 0.93385 0.19058 0.17332 0.24033 1.17422 0.81433 0.72569 0.68105 0.91617 0.88511 0.91810 0.21710 0.15994 0.21939 1.17420 0.81435 0.72479 0.68154 0.90638 0.88510 0.93368 0.19021 0.17138 0.23905 0.51972 0.28708 0.51630 0.26068 0.51623 0.25604 0.52006 0.28631 0.50889 0.25373 0.51532 0.28934 0.51369 0.26349 0.51467 0.25509 0.51534 0.27014 0.51709 0.27737 0.51649 0.28060 0.51134 0.28818 0.51131 0.28770 0.51686 0.26757 0.51084 0.25171 0.51079 0.25157 0.51510 0.27285 0.51419 0.26643 0.51571 0.26687 0.51069 0.25588 0.51088 0.25407 0.51618 0.27288</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7067 -1.9310 -0.2636</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0731</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.4915 -80.8171 -84.5530</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2254 -1.2370 0.3937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1291 0.8034 -2.9325 -0.2254 -1.2370 0.3937</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.1529 -7.4117 3.1999 9.0056 -1.1741 -2.8055 -3.9162 -4.4368 0.5239 1.9602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2183.5917 -1124.1262 -395.3800 28.6370 5.5241 22.9321 -13.5770 -2.7941 -14.7507 -561.1785 -428.9539 -254.6327 -7.7984 3.7894 6.0357</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.817308"
                                 y3="0.176687"
                                 z3="-1.188347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.199112"
                                 y3="-0.245441"
                                 z3="1.174038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.94762"
                                 y3="-1.027642"
                                 z3="0.126166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2193"
                                 y3="-0.871063"
                                 z3="-1.235076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.163458"
                                 y3="-1.295896"
                                 z3="1.179578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.726547"
                                 y3="0.261296"
                                 z3="0.524974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.838024"
                                 y3="-0.040579"
                                 z3="-0.142867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.878746"
                                 y3="-2.261982"
                                 z3="0.062068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.818743"
                                 y3="0.739922"
                                 z3="-0.458148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.620861"
                                 y3="1.280493"
                                 z3="-0.035387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.756979"
                                 y3="-1.227799"
                                 z3="-0.502685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.563268"
                                 y3="1.984337"
                                 z3="0.075419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.748025"
                                 y3="2.499622"
                                 z3="0.319846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.224568"
                                 y3="-1.845584"
                                 z3="-1.535507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9059"
                                 y3="-0.547207"
                                 z3="-2.034029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.245059"
                                 y3="-1.273389"
                                 z3="2.205014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.62103"
                                 y3="-2.294345"
                                 z3="1.003787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.993438"
                                 y3="1.077077"
                                 z3="0.669805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.196452"
                                 y3="0.079963"
                                 z3="1.515611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.426516"
                                 y3="-2.389786"
                                 z3="1.014802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.628335"
                                 y3="-2.163314"
                                 z3="-0.743977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.305976"
                                 y3="-3.190475"
                                 z3="-0.127328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.553509"
                                 y3="-0.068669"
                                 z3="-0.644317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.363519"
                                 y3="0.989051"
                                 z3="-1.436486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.126984"
                                 y3="1.443391"
                                 z3="-1.00572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.40767"
                                 y3="1.138234"
                                 z3="0.729351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.210893"
                                 y3="-2.183424"
                                 z3="-0.578152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.244605"
                                 y3="-1.035462"
                                 z3="-1.473857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.534824"
                                 y3="-1.340056"
                                 z3="0.272083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.057256"
                                 y3="1.7672"
                                 z3="1.041562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.861218"
                                 y3="2.823304"
                                 z3="0.23988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.340291"
                                 y3="2.326492"
                                 z3="-0.632831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.962483"
                                 y3="2.646444"
                                 z3="-0.440792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.261666"
                                 y3="2.354458"
                                 z3="1.299366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.365202"
                                 y3="3.41544"
                                 z3="0.367855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.429986 0.000000 2.508650 2.513629 0.000000 1.474625 2.864808 1.551756 0.000000 2.864104 1.475149 1.554391 2.481439 0.000000 3.068196 3.039333 1.557928 2.579110 2.534851 0.000000 1.477191 1.477977 2.967572 2.472894 2.475652 3.639136 0.000000 3.844392 3.843973 1.547481 2.524084 2.520466 2.569899 4.334860 0.000000 3.751172 4.447261 2.639472 3.155312 3.964874 1.545479 4.732237 3.188361 0.000000 2.408425 2.410923 4.252957 3.759649 3.762014 4.500302 1.539356 5.727573 5.482722 0.000000 2.490991 2.490658 3.762921 3.085757 3.092087 4.834821 1.543839 4.783140 5.912918 2.555078 0.000000 4.904503 5.372070 3.989513 4.588337 5.086018 2.558225 5.772512 4.568262 1.545180 6.225040 7.113196 0.000000 2.921799 2.926827 4.443603 4.201151 4.201898 4.138216 2.583568 5.991059 4.955522 1.540879 3.948191 5.341826 0.000000 2.135753 3.294212 2.191851 1.112191 2.770845 3.534314 2.792979 2.673867 4.136096 4.214848 2.803835 5.622373 4.964280 0.000000 2.051498 3.848874 2.213369 1.102102 3.468621 2.806356 3.370798 2.877587 2.792682 4.446695 4.028015 4.233213 4.676239 1.792279 0.000000 3.840084 2.050663 2.208074 3.463632 1.104043 2.715253 3.372180 2.870273 4.215413 4.444683 4.043012 5.114535 4.664961 3.813064 4.351268 0.000000 3.309075 2.135691 2.198958 2.782875 1.112285 3.503097 2.806306 2.671473 4.814154 4.225952 2.822987 6.056182 4.971923 2.608943 3.822608 1.798724 0.000000 2.746313 2.609708 2.174278 2.832510 2.688731 1.106310 3.150677 3.507482 2.172025 3.688066 4.555526 2.789345 3.108332 3.858612 3.155420 2.905448 3.752937 0.000000 4.050123 3.428180 2.171849 3.518503 2.752287 1.111330 4.363723 2.774605 2.172215 5.201286 5.506382 2.751178 4.779488 4.344927 3.828683 2.472807 3.719881 1.776757 0.000000 4.686474 4.215299 2.198236 3.498610 2.816329 2.785341 5.004525 1.106385 3.481163 6.328495 5.524636 4.616015 6.466534 3.718666 3.873337 2.724280 3.049060 3.767210 2.530494 0.000000 4.188738 4.691095 2.207193 2.777506 3.499513 2.881353 4.981536 1.105137 2.923480 6.317908 5.471291 4.329956 6.482841 2.977671 2.691248 3.894679 3.691913 3.895100 3.213185 1.784748 0.000000 4.119693 4.079491 2.206926 2.790634 2.730691 3.537952 4.450485 1.107265 4.224444 5.951307 4.527758 5.649350 6.473337 2.476744 3.283661 3.200091 2.407451 4.352597 3.766691 1.789183 1.784362 0.000000 4.411373 5.091666 2.881654 3.479911 4.318393 2.194062 5.414875 2.848584 1.108314 6.349321 6.417625 2.175535 5.969254 4.269135 3.028223 4.529446 5.009657 3.097356 2.555188 3.067632 2.292033 3.881282 0.000000 3.292289 4.585972 2.917825 2.845745 4.295391 2.186935 4.515147 3.612462 1.107447 5.185755 5.657376 2.171601 4.719250 3.839681 2.200408 4.781948 5.063907 2.514226 3.093417 4.174843 3.238379 4.505632 1.778308 0.000000 2.640548 3.364549 4.897915 4.075159 4.589304 5.224666 2.146649 6.318805 6.012186 1.106456 2.743210 6.798600 2.185012 4.418377 4.613464 5.390768 4.928346 4.463121 6.046075 7.043942 6.797097 6.472667 6.859004 5.526084 0.000000 3.363349 2.643867 4.901367 4.588154 4.080760 5.212578 2.148058 6.320833 6.351144 1.106404 2.745802 7.052481 2.185289 4.915780 5.392946 4.619084 4.429817 4.401935 5.757111 6.823938 7.035927 6.456785 7.197332 6.166013 1.783922 0.000000 2.807942 2.801722 3.436292 2.838957 2.840654 4.764134 2.218172 4.140194 5.818728 3.530068 1.103233 7.151107 4.790779 2.230730 3.809354 3.821763 2.245551 4.738776 5.378797 4.907713 4.842110 3.685887 6.140431 5.632635 3.765079 3.765003 0.000000 2.728111 3.437953 4.487192 3.476015 4.074557 5.512646 2.177107 5.487454 6.399051 2.796766 1.103607 7.607009 4.237209 3.127416 4.216501 5.076264 3.821865 5.197992 6.307630 6.339498 6.024633 5.212006 6.916443 5.962475 2.525410 3.099302 1.785683 0.000000 3.437769 2.732628 4.495687 4.072460 3.491648 5.505480 2.177143 5.495525 6.725130 2.792336 1.103589 7.840484 4.235334 3.805357 5.066240 4.245961 3.152182 5.148385 6.034099 6.098454 6.300370 5.197781 7.259523 6.567678 3.089772 2.523328 1.785206 1.795915 0.000000 5.591387 5.630069 4.280062 5.183958 5.216899 2.822555 6.278954 4.683975 2.199624 6.781884 7.601876 1.106618 5.895643 6.166645 4.974614 5.013148 6.195478 3.162508 2.556185 4.465486 4.547407 5.789162 2.542905 3.100804 7.477267 7.497879 7.584233 8.215804 8.239346 0.000000 4.751418 5.174565 4.301695 4.775309 5.196105 2.816495 5.516448 5.182374 2.197619 5.701686 6.966131 1.106250 4.621286 5.871336 4.511571 5.242990 6.236982 2.592827 3.097632 5.288268 5.088081 6.222472 3.102351 2.534244 6.270107 6.509838 7.173758 7.423479 7.631773 1.785653 0.000000 5.615255 6.369034 4.830788 5.250679 6.057250 3.526642 6.634355 5.253207 2.205182 7.064608 7.938587 1.105646 6.164833 6.249718 4.692179 6.146824 6.974623 3.802542 3.776075 5.349814 4.806403 6.316607 2.521102 2.518380 7.528553 7.956028 7.953637 8.339107 8.733836 1.787879 1.787765 0.000000 2.584495 3.320643 4.179575 3.794780 4.336598 3.721897 2.841730 5.693689 4.234713 2.186412 4.270107 4.602964 1.103270 4.682012 4.028481 4.880937 5.158953 2.742620 4.515884 6.242409 6.009964 6.270071 5.273276 3.847160 2.539990 3.102075 4.990493 4.453284 4.797636 5.307374 3.887837 5.315887 0.000000 3.335994 2.603669 4.206655 4.361266 3.813855 3.729668 2.854545 5.718795 4.727084 2.186865 4.279710 4.991495 1.103212 5.172275 4.922349 4.031339 4.702037 2.667122 4.144716 6.015938 6.302192 6.274912 5.730215 4.742487 3.102077 2.531689 5.001847 4.807740 4.457801 5.357449 4.282581 5.925883 1.789670 0.000000 3.912450 3.925780 5.547449 5.255773 5.263388 5.168725 3.533104 7.094908 5.891856 2.187685 4.740359 6.105762 1.105412 5.990282 5.672012 5.672190 6.004015 4.103606 5.766406 7.555114 7.569285 7.573696 6.942237 5.612826 2.521111 2.530432 5.680318 4.896507 4.898156 6.664724 5.261413 6.866645 1.792453 1.791979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0639696 0.5733829 0.4504800</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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7176 LenP2D= 24064.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 2.88D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-581.663579725655</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.775676913815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112097188159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.016604131579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240927217764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.018371475712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001767344133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022419745816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004048270104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022485064094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065318278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022490479447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005415353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530086246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039606799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530756357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530702886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530908380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530911331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530911471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.022530911489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-582.022530911</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">5.795857382567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.222402503726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.127629828362e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   939524096 MDV=   823504636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504636 LenY=   823473919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.78032401e-01 -7.59706077e-01 -1.03711513e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002970038 0.020782412 -0.018234122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010308305 0.012799839 0.022633403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000439522 -0.008148417 0.003616573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005733403 0.001454302 -0.002908136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064291 -0.001196816 0.002086383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006617764 0.006251194 -0.001356769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013284472 0.003324651 -0.000931390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003431110 0.000523202 -0.000936152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445250 -0.001888026 -0.002025447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008194253 -0.002068961 -0.001906537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005641364 -0.003846173 -0.001811319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866359 0.002763659 -0.002582775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007284195 0.002670480 0.001699547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003239154 -0.008226943 -0.000916921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021404 -0.008211039 0.001169926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005408073 -0.005320145 -0.001613410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002605299 -0.008216569 -0.001207958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004363450 -0.002240188 -0.000722774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001755030 -0.002163774 0.002092216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707460 -0.000452400 0.006268209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003431476 -0.000047150 -0.004531785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005035106 -0.005862153 -0.001576878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879918 0.000298307 0.000353400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397619 0.001474218 0.001063350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000889438 -0.001882962 0.000297776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034593 -0.001675021 -0.000650402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003642749 -0.005609137 -0.000530238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778018 0.002612448 -0.004393553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167198 0.000852475 0.004313492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262274 -0.001188834 0.006582378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877347 0.004006374 -0.000197580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594435 0.002191740 -0.003859641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987868 0.000727158 -0.003075721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011529 -0.000540854 0.003428582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598977 0.006053104 0.000364275</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022633403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005355583</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">-582.030417878975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030553548610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135669635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030552855809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000692801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030673845366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120989557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674245449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674183039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674329796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674331200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674331313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030674331312</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">-582.030674331</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">5.789819917700e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.196787853840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.115241315530e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699061.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111536 IEndB=      111536 NGot=   939524096 MDV=   823504636</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504636 LenY=   823473919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.756611 -18.756610 -9.993626 -9.938615 -9.937825 -9.913545 -9.890529 -9.886078 -9.886046 -9.886007 -9.881860 -9.877030 -9.865562 -0.958061 -0.895244 -0.753782 -0.704854 -0.684154 -0.651569 -0.615515 -0.610257 -0.604950 -0.559529 -0.531561 -0.510903 -0.461436 -0.450499 -0.431923 -0.413660 -0.403772 -0.397133 -0.380118 -0.375792 -0.373235 -0.353398 -0.349396 -0.347363 -0.343636 -0.337954 -0.329423 -0.319130 -0.314996 -0.302717 -0.293946 -0.286450 -0.282895 -0.278407 -0.273701 -0.262701 -0.249070 -0.206323 -0.201198 0.056197 0.062858 0.069616 0.087254 0.096721 0.107971 0.115105 0.119489 0.121649 0.126196 0.134558 0.140067 0.142997 0.147941 0.150776 0.155969 0.159966 0.165370 0.175806 0.178754 0.181369 0.186247 0.195106 0.196854 0.203671 0.207290 0.211163 0.216539 0.217848 0.221809 0.224700 0.231321 0.234082 0.245073 0.249602 0.268950 0.276658 0.287790 0.292221 0.307148 0.314907 0.318609 0.325690 0.334583 0.345890 0.354395 0.370366 0.379660 0.381789 0.389004 0.400126 0.407770 0.414393 0.427135 0.432817 0.440149 0.458443 0.478048 0.489340 0.504470 0.517056 0.526853 0.552569 0.587909 0.612903 0.620126 0.657514 0.677306 0.740454 0.825931 0.851263 0.866725 0.880080 0.897127 0.916554 0.941698 0.956586 0.965136 0.974641 0.977282 0.993915 1.018298 1.051544 1.060566 1.072868 1.086259 1.091055 1.097600 1.108266 1.113732 1.119603 1.141071 1.157649 1.159437 1.173943 1.185123 1.211367 1.217506 1.227459 1.258279 1.284187 1.298112 1.327087 1.334512 1.384809 1.476451 1.496536 1.759906 1.841655 22.446485 22.497047 22.573466 22.603645 22.611585 22.630515 22.643136 22.660855 22.681401 22.688486 22.705614 41.562112 41.596226</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.789819917701D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1585.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 03:23:11 2018</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="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.250157 -0.250136 0.361129 -0.434267 -0.436661 -0.375418 0.397009 -0.803415 -0.391106 -0.407429 -0.744525 -0.711097 -0.720681 0.193205 0.223025 0.227731 0.193634 0.237382 0.195337 0.222823 0.230242 0.214518 0.205538 0.202910 0.200486 0.200995 0.215566 0.237450 0.237638 0.212053 0.219382 0.217423 0.233428 0.235052 0.210937</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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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13239 0.85932 0.94270 0.92801 1.06515 1.16324 1.18141 0.26175 0.36461 0.36843 1.13240 0.85932 0.94302 0.92763 1.14444 1.18163 1.08306 0.33639 0.35702 0.30143 1.17436 0.81400 0.72638 0.47708 0.85378 0.86620 0.85551 -0.02699 -0.01002 -0.04251 1.17441 0.81403 0.73893 0.65565 0.82189 0.83744 0.92358 0.13090 0.15414 0.15990 1.17443 0.81401 0.74007 0.65424 0.81127 0.82404 0.94250 0.09491 0.13514 0.21082 1.17430 0.81414 0.72176 0.64494 0.89059 0.88539 0.88016 0.09226 0.11279 0.13262 1.17468 0.81387 0.76789 0.41960 0.79209 0.93584 0.68717 -0.00528 0.01623 0.01507 1.17424 0.81428 0.72108 0.72934 0.90323 0.88367 0.92206 0.20319 0.17520 0.24403 1.17429 0.81426 0.72293 0.61710 0.88442 0.88002 0.89119 0.13406 0.11691 0.16672 1.17428 0.81415 0.72719 0.63181 0.88985 0.85006 0.92803 0.15844 0.05415 0.17599 1.17421 0.81429 0.72612 0.68713 0.89884 0.89657 0.92918 0.18771 0.17416 0.22818 1.17426 0.81435 0.72446 0.69038 0.90616 0.88356 0.90851 0.20993 0.16989 0.21436 1.17423 0.81437 0.72403 0.68911 0.90420 0.87348 0.93100 0.19114 0.16621 0.23908 0.51543 0.30253 0.51739 0.25044 0.51588 0.25938 0.51528 0.30003 0.51153 0.25007 0.51310 0.30716 0.50955 0.27116 0.51052 0.26600 0.51039 0.28082 0.51624 0.28465 0.51590 0.27003 0.51167 0.28701 0.51169 0.28634 0.51289 0.27428 0.50777 0.26000 0.50780 0.26006 0.51099 0.28142 0.51046 0.27418 0.51143 0.27407 0.50900 0.25821 0.50924 0.25879 0.51150 0.28288</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.267018 -0.266341 0.312204 -0.410866 -0.401441 -0.348946 0.382841 -0.770330 -0.401901 -0.403942 -0.716399 -0.695855 -0.706839 0.182039 0.232173 0.224738 0.184693 0.238405 0.179735 0.219292 0.223481 0.208792 0.199110 0.214066 0.201319 0.201971 0.212831 0.232227 0.232141 0.207583 0.215355 0.214503 0.232786 0.231972 0.205621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.58152703e-01 -7.73441310e-01 -1.06312147e-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">-0.6562 -1.9659 -0.2702</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0536 -80.4119 -85.1000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2563 -1.2005 0.3491</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4682 1.1100 -3.5782 0.2563 -1.2005 0.3491</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.9012 -8.1525 3.2926 8.8016 -0.9200 -3.1911 -4.4185 -4.9836 0.6023 2.1995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2243.5841 -1161.4277 -405.3415 29.0294 13.6193 20.1926 -12.0638 4.6640 -13.6033 -578.0362 -439.9477 -261.5406 -8.7584 7.2960 7.6047</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-582.0306743</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.777E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.048E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8350763,0.8252329,-2.6603092,0.190516,-0.8925496,0.2595149</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2581527 -0.7734413 -0.1063121</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81730802"
                        y3="0.17668669"
                        z3="-1.18834728">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013173 0.000014083 -0.000001420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026309 -0.000044333 0.000033127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014965 -0.000014957 -0.000010029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002777 -0.000004817 0.000007365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008859 0.000025630 -0.000025762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000022461 0.000043312 0.000004605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042737 0.000028803 -0.000008036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014340 0.000025914 -0.000022378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016353 -0.000029505 -0.000027820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000041510 0.000014364 0.000006853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063916 -0.000111014 -0.000025385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009052 0.000035473 0.000008494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028358 -0.000019598 0.000020446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005485 0.000006654 -0.000007411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016434 -0.000000148 -0.000005704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001747 -0.000000079 -0.000005919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003229 -0.000007491 -0.000013707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007391 -0.000003204 0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008650 -0.000012722 -0.000006412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004591 -0.000005478 -0.000011362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011124 0.000019377 0.000001081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000015283 0.000003940 -0.000012890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009009 0.000007166 0.000001189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001055 0.000016835 0.000009905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000301 -0.000004807 0.000010398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011237 -0.000018902 0.000012361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005997 0.000011339 0.000004583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000024765 0.000019044 0.000004059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000026367 0.000007104 0.000005154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005033 0.000008289 -0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006483 -0.000004465 0.000007314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010178 0.000009181 0.000010942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000021727 -0.000003144 0.000012454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000019405 -0.000004642 0.000008507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009751 -0.000007202 0.000015381</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19911185"
                        y3="-0.24544069"
                        z3="1.17403797"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.94761997"
                        y3="-1.02764242"
                        z3="0.12616641"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.21929989"
                        y3="-0.8710631"
                        z3="-1.23507589"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16345794"
                        y3="-1.29589552"
                        z3="1.17957849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72654691"
                        y3="0.26129638"
                        z3="0.52497433"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83802421"
                        y3="-0.04057933"
                        z3="-0.14286719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.87874633"
                        y3="-2.26198176"
                        z3="0.06206798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.81874336"
                        y3="0.73992224"
                        z3="-0.45814807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62086098"
                        y3="1.28049268"
                        z3="-0.03538659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7569794"
                        y3="-1.22779918"
                        z3="-0.50268488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.56326824"
                        y3="1.98433711"
                        z3="0.0754193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74802545"
                        y3="2.49962196"
                        z3="0.31984613"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22456759"
                        y3="-1.84558414"
                        z3="-1.5355073"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9058999"
                        y3="-0.5472068"
                        z3="-2.03402864"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.24505877"
                        y3="-1.27338932"
                        z3="2.20501395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.62103036"
                        y3="-2.29434545"
                        z3="1.00378708"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.99343777"
                        y3="1.07707661"
                        z3="0.66980549"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1964522"
                        y3="0.07996325"
                        z3="1.5156114"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.42651596"
                        y3="-2.38978556"
                        z3="1.01480199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62833491"
                        y3="-2.16331399"
                        z3="-0.74397744"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.30597576"
                        y3="-3.1904747"
                        z3="-0.12732842"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5535091"
                        y3="-0.06866934"
                        z3="-0.64431667"/>
                  <atom elementType="H"
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                        x3="-2.36351867"
                        y3="0.98905069"
                        z3="-1.4364858"/>
                  <atom elementType="H"
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                        x3="3.1269843"
                        y3="1.44339056"
                        z3="-1.00572042"/>
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                        id="a26"
                        x3="3.40766961"
                        y3="1.13823448"
                        z3="0.72935137"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.21089317"
                        y3="-2.18342357"
                        z3="-0.57815182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.24460547"
                        y3="-1.03546174"
                        z3="-1.47385659"/>
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                        id="a29"
                        x3="3.53482424"
                        y3="-1.34005582"
                        z3="0.27208297"/>
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                        x3="-4.05725596"
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                        z3="1.04156213"/>
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                        id="a31"
                        x3="-2.86121763"
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                        z3="0.23987971"/>
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                        x3="-4.3402908"
                        y3="2.32649246"
                        z3="-0.63283131"/>
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                        x3="0.96248269"
                        y3="2.64644411"
                        z3="-0.4407924"/>
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                        id="a34"
                        x3="1.26166592"
                        y3="2.35445792"
                        z3="1.29936609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.36520192"
                        y3="3.41544034"
                        z3="0.36785493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" 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/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240145</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81731"
                        y3="0.17669"
                        z3="-1.18835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19911"
                        y3="-0.24544"
                        z3="1.17404"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.94762"
                        y3="-1.02764"
                        z3="0.12617"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2193"
                        y3="-0.87106"
                        z3="-1.23508"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16346"
                        y3="-1.2959"
                        z3="1.17958"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.72655"
                        y3="0.2613"
                        z3="0.52497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.83802"
                        y3="-0.04058"
                        z3="-0.14287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.87875"
                        y3="-2.26198"
                        z3="0.06207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.81874"
                        y3="0.73992"
                        z3="-0.45815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62086"
                        y3="1.28049"
                        z3="-0.03539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.75698"
                        y3="-1.2278"
                        z3="-0.50269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.56327"
                        y3="1.98434"
                        z3="0.07542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74803"
                        y3="2.49962"
                        z3="0.31985"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.22457"
                        y3="-1.84558"
                        z3="-1.53551"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9059"
                        y3="-0.54721"
                        z3="-2.03403"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.24506"
                        y3="-1.27339"
                        z3="2.20501"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.62103"
                        y3="-2.29435"
                        z3="1.00379"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.99344"
                        y3="1.07708"
                        z3="0.66981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.19645"
                        y3="0.07996"
                        z3="1.51561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.42652"
                        y3="-2.38979"
                        z3="1.0148"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62834"
                        y3="-2.16331"
                        z3="-0.74398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.30598"
                        y3="-3.19048"
                        z3="-0.12733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.55351"
                        y3="-0.06867"
                        z3="-0.64432"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.36352"
                        y3="0.98905"
                        z3="-1.43649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.12698"
                        y3="1.44339"
                        z3="-1.00572"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.40767"
                        y3="1.13823"
                        z3="0.72935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.21089"
                        y3="-2.18342"
                        z3="-0.57815"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2446"
                        y3="-1.03546"
                        z3="-1.47386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.53482"
                        y3="-1.34006"
                        z3="0.27208"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.05726"
                        y3="1.7672"
                        z3="1.04156"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86122"
                        y3="2.8233"
                        z3="0.23988"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.34029"
                        y3="2.32649"
                        z3="-0.63283"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.96248"
                        y3="2.64644"
                        z3="-0.44079"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.26167"
                        y3="2.35446"
                        z3="1.29937"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3652"
                        y3="3.41544"
                        z3="0.36786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C11H22O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17166.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=000240145-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">000240145</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000285 0.000066 0.033868 0.012548</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">-4.892933e-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">920.5339107278</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.817308"
                                 y3="0.176687"
                                 z3="-1.188347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.199112"
                                 y3="-0.245441"
                                 z3="1.174038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.94762"
                                 y3="-1.027642"
                                 z3="0.126166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2193"
                                 y3="-0.871063"
                                 z3="-1.235076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.163458"
                                 y3="-1.295896"
                                 z3="1.179578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.726547"
                                 y3="0.261296"
                                 z3="0.524974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.838024"
                                 y3="-0.040579"
                                 z3="-0.142867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.878746"
                                 y3="-2.261982"
                                 z3="0.062068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.818743"
                                 y3="0.739922"
                                 z3="-0.458148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.620861"
                                 y3="1.280493"
                                 z3="-0.035387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.756979"
                                 y3="-1.227799"
                                 z3="-0.502685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.563268"
                                 y3="1.984337"
                                 z3="0.075419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.748025"
                                 y3="2.499622"
                                 z3="0.319846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.224568"
                                 y3="-1.845584"
                                 z3="-1.535507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9059"
                                 y3="-0.547207"
                                 z3="-2.034029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.245059"
                                 y3="-1.273389"
                                 z3="2.205014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.62103"
                                 y3="-2.294345"
                                 z3="1.003787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.993438"
                                 y3="1.077077"
                                 z3="0.669805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.196452"
                                 y3="0.079963"
                                 z3="1.515611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.426516"
                                 y3="-2.389786"
                                 z3="1.014802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.628335"
                                 y3="-2.163314"
                                 z3="-0.743977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.305976"
                                 y3="-3.190475"
                                 z3="-0.127328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.553509"
                                 y3="-0.068669"
                                 z3="-0.644317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.363519"
                                 y3="0.989051"
                                 z3="-1.436486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.126984"
                                 y3="1.443391"
                                 z3="-1.00572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.40767"
                                 y3="1.138234"
                                 z3="0.729351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.210893"
                                 y3="-2.183424"
                                 z3="-0.578152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.244605"
                                 y3="-1.035462"
                                 z3="-1.473857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.534824"
                                 y3="-1.340056"
                                 z3="0.272083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.057256"
                                 y3="1.7672"
                                 z3="1.041562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.861218"
                                 y3="2.823304"
                                 z3="0.23988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.340291"
                                 y3="2.326492"
                                 z3="-0.632831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.962483"
                                 y3="2.646444"
                                 z3="-0.440792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.261666"
                                 y3="2.354458"
                                 z3="1.299366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.365202"
                                 y3="3.41544"
                                 z3="0.367855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.429985 0.000000 2.508650 2.513629 0.000000 1.474625 2.864808 1.551756 0.000000 2.864104 1.475149 1.554391 2.481439 0.000000 3.068196 3.039333 1.557927 2.579110 2.534852 0.000000 1.477191 1.477977 2.967572 2.472894 2.475652 3.639135 0.000000 3.844392 3.843973 1.547482 2.524084 2.520466 2.569899 4.334860 0.000000 3.751172 4.447261 2.639471 3.155312 3.964874 1.545479 4.732237 3.188361 0.000000 2.408424 2.410924 4.252957 3.759649 3.762014 4.500303 1.539356 5.727573 5.482722 0.000000 2.490991 2.490658 3.762920 3.085757 3.092086 4.834821 1.543839 4.783140 5.912917 2.555078 0.000000 4.904503 5.372070 3.989512 4.588336 5.086018 2.558225 5.772511 4.568262 1.545180 6.225040 7.113195 0.000000 2.921799 2.926828 4.443603 4.201151 4.201898 4.138216 2.583568 5.991059 4.955521 1.540879 3.948191 5.341825 0.000000 2.135753 3.294211 2.191851 1.112191 2.770844 3.534314 2.792979 2.673867 4.136095 4.214847 2.803834 5.622373 4.964280 0.000000 2.051499 3.848874 2.213369 1.102102 3.468621 2.806356 3.370799 2.877587 2.792682 4.446695 4.028015 4.233213 4.676239 1.792279 0.000000 3.840084 2.050663 2.208074 3.463632 1.104043 2.715253 3.372180 2.870273 4.215412 4.444683 4.043012 5.114535 4.664960 3.813064 4.351268 0.000000 3.309075 2.135690 2.198958 2.782875 1.112284 3.503096 2.806306 2.671472 4.814153 4.225952 2.822987 6.056182 4.971922 2.608943 3.822608 1.798724 0.000000 2.746312 2.609709 2.174278 2.832510 2.688732 1.106311 3.150677 3.507482 2.172024 3.688066 4.555526 2.789344 3.108332 3.858612 3.155421 2.905448 3.752937 0.000000 4.050123 3.428180 2.171849 3.518502 2.752287 1.111330 4.363723 2.774605 2.172215 5.201286 5.506382 2.751178 4.779488 4.344927 3.828683 2.472807 3.719880 1.776757 0.000000 4.686475 4.215300 2.198236 3.498610 2.816329 2.785341 5.004525 1.106385 3.481163 6.328496 5.524636 4.616015 6.466534 3.718666 3.873337 2.724280 3.049060 3.767210 2.530494 0.000000 4.188738 4.691095 2.207193 2.777506 3.499512 2.881352 4.981536 1.105137 2.923480 6.317908 5.471290 4.329956 6.482840 2.977672 2.691248 3.894678 3.691913 3.895100 3.213184 1.784748 0.000000 4.119694 4.079491 2.206927 2.790635 2.730690 3.537952 4.450486 1.107265 4.224444 5.951307 4.527758 5.649350 6.473337 2.476745 3.283662 3.200091 2.407451 4.352597 3.766691 1.789182 1.784362 0.000000 4.411373 5.091667 2.881654 3.479911 4.318394 2.194062 5.414875 2.848584 1.108314 6.349321 6.417624 2.175534 5.969254 4.269135 3.028222 4.529446 5.009656 3.097356 2.555188 3.067633 2.292033 3.881283 0.000000 3.292289 4.585973 2.917825 2.845745 4.295391 2.186935 4.515147 3.612462 1.107447 5.185756 5.657376 2.171600 4.719250 3.839682 2.200409 4.781948 5.063907 2.514226 3.093417 4.174844 3.238379 4.505633 1.778308 0.000000 2.640548 3.364549 4.897915 4.075159 4.589304 5.224666 2.146649 6.318805 6.012185 1.106455 2.743211 6.798600 2.185012 4.418376 4.613464 5.390768 4.928346 4.463121 6.046074 7.043942 6.797097 6.472667 6.859003 5.526084 0.000000 3.363349 2.643867 4.901367 4.588154 4.080760 5.212578 2.148058 6.320833 6.351144 1.106404 2.745801 7.052481 2.185290 4.915780 5.392946 4.619084 4.429817 4.401936 5.757111 6.823938 7.035927 6.456786 7.197332 6.166014 1.783922 0.000000 2.807942 2.801722 3.436292 2.838957 2.840653 4.764134 2.218172 4.140193 5.818728 3.530069 1.103234 7.151106 4.790779 2.230729 3.809355 3.821764 2.245551 4.738776 5.378797 4.907713 4.842110 3.685887 6.140431 5.632635 3.765080 3.765003 0.000000 2.728111 3.437953 4.487191 3.476015 4.074556 5.512645 2.177107 5.487453 6.399050 2.796766 1.103607 7.607008 4.237209 3.127415 4.216501 5.076264 3.821865 5.197992 6.307630 6.339498 6.024633 5.212006 6.916443 5.962475 2.525411 3.099302 1.785683 0.000000 3.437769 2.732628 4.495687 4.072460 3.491648 5.505480 2.177144 5.495525 6.725129 2.792337 1.103590 7.840483 4.235335 3.805356 5.066240 4.245961 3.152182 5.148385 6.034098 6.098454 6.300370 5.197781 7.259523 6.567678 3.089772 2.523328 1.785207 1.795915 0.000000 5.591386 5.630069 4.280062 5.183958 5.216899 2.822555 6.278954 4.683975 2.199624 6.781884 7.601876 1.106619 5.895643 6.166645 4.974614 5.013148 6.195477 3.162508 2.556185 4.465486 4.547406 5.789161 2.542905 3.100804 7.477267 7.497879 7.584233 8.215803 8.239346 0.000000 4.751417 5.174565 4.301694 4.775309 5.196105 2.816495 5.516448 5.182374 2.197619 5.701686 6.966131 1.106249 4.621286 5.871336 4.511571 5.242989 6.236981 2.592826 3.097632 5.288268 5.088081 6.222472 3.102351 2.534244 6.270107 6.509839 7.173759 7.423479 7.631773 1.785653 0.000000 5.615255 6.369035 4.830787 5.250678 6.057250 3.526642 6.634355 5.253207 2.205182 7.064608 7.938587 1.105646 6.164832 6.249718 4.692179 6.146823 6.974623 3.802542 3.776075 5.349814 4.806402 6.316607 2.521102 2.518380 7.528553 7.956029 7.953637 8.339107 8.733835 1.787878 1.787765 0.000000 2.584495 3.320643 4.179574 3.794780 4.336598 3.721897 2.841729 5.693689 4.234713 2.186411 4.270106 4.602964 1.103269 4.682012 4.028482 4.880936 5.158953 2.742620 4.515884 6.242410 6.009964 6.270071 5.273276 3.847161 2.539989 3.102075 4.990493 4.453284 4.797636 5.307374 3.887838 5.315888 0.000000 3.335994 2.603670 4.206655 4.361266 3.813856 3.729668 2.854545 5.718795 4.727084 2.186865 4.279710 4.991495 1.103212 5.172275 4.922349 4.031339 4.702037 2.667123 4.144716 6.015938 6.302192 6.274912 5.730215 4.742488 3.102076 2.531689 5.001848 4.807741 4.457801 5.357450 4.282581 5.925883 1.789669 0.000000 3.912450 3.925780 5.547448 5.255773 5.263388 5.168725 3.533104 7.094908 5.891856 2.187685 4.740358 6.105762 1.105412 5.990282 5.672013 5.672189 6.004015 4.103605 5.766406 7.555114 7.569285 7.573696 6.942236 5.612826 2.521110 2.530432 5.680319 4.896507 4.898156 6.664724 5.261413 6.866645 1.792452 1.791979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.854438"
                                 y3="0.162026"
                                 z3="-1.173236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.220438"
                                 y3="-0.19429"
                                 z3="1.202456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.888687"
                                 y3="-1.065749"
                                 z3="0.14866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.149129"
                                 y3="-0.917881"
                                 z3="-1.207487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.217277"
                                 y3="-1.275681"
                                 z3="1.22053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.71127"
                                 y3="0.207383"
                                 z3="0.508701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.86863"
                                 y3="0.000087"
                                 z3="-0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.780934"
                                 y3="-2.329263"
                                 z3="0.102556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.805618"
                                 y3="0.629714"
                                 z3="-0.49755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.609503"
                                 y3="1.346699"
                                 z3="-0.025716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.827598"
                                 y3="-1.16621"
                                 z3="-0.433327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.594085"
                                 y3="1.862479"
                                 z3="-0.001375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.695713"
                                 y3="2.546195"
                                 z3="0.291313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.32781"
                                 y3="-1.884885"
                                 z3="-1.480254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.835603"
                                 y3="-0.633549"
                                 z3="-2.021452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.20406"
                                 y3="-1.242407"
                                 z3="2.240471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.707141"
                                 y3="-2.263337"
                                 z3="1.07307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.005154"
                                 y3="1.048396"
                                 z3="0.642942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.187332"
                                 y3="0.034287"
                                 z3="1.497871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.335994"
                                 y3="-2.452125"
                                 z3="1.051714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.523416"
                                 y3="-2.272052"
                                 z3="-0.714007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.177902"
                                 y3="-3.243783"
                                 z3="-0.058814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.513112"
                                 y3="-0.205106"
                                 z3="-0.6733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.346443"
                                 y3="0.870385"
                                 z3="-1.476159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.122081"
                                 y3="1.502949"
                                 z3="-0.993751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.391011"
                                 y3="1.246133"
                                 z3="0.750984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.311829"
                                 y3="-2.139638"
                                 z3="-0.492872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.320802"
                                 y3="-0.98113"
                                 z3="-1.403091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.599111"
                                 y3="-1.236844"
                                 z3="0.352604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.092831"
                                 y3="1.652308"
                                 z3="0.963863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.919954"
                                 y3="2.726153"
                                 z3="0.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.372583"
                                 y3="2.164382"
                                 z3="-0.726116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.915283"
                                 y3="2.651453"
                                 z3="-0.481378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.202238"
                                 y3="2.408482"
                                 z3="1.268347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.284078"
                                 y3="3.481404"
                                 z3="0.325136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H22O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0639696 0.5733830 0.4504800</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7176 LenP2D= 24064.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 2.88D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-581.686987021346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-581.791948906515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104961885170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.023292129069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231343222554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.025744917809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002452788740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030741770384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004996852574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030824023005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082252622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030829738734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005715729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030597405479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000232333255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030597666319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030597866182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030598018819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030598021747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030598021922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.030598021922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-582.030598022</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">5.789823231913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.196788275693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.115241443752e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111832 IEndB=      111832 NGot=   939524096 MDV=   823504340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504340 LenY=   823473623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523568 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=118597633.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.05D+02 2.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.34D+01 4.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 2.78D-02 1.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 5.72D-06 2.28D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 1.86D-10 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 7.00D-15 5.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 123.19 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">138.010 1.640 125.649 -0.878 0.083 105.899</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">194.857 7.579 190.230 0.272 -1.735 187.641</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">PT2007.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 03:31:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.75660 -18.75660 -9.99362 -9.93860 -9.93782 -9.91353 -9.89052 -9.88608 -9.88605 -9.88601 -9.88186 -9.87703 -9.86556 -0.95806 -0.89524 -0.75378 -0.70485 -0.68416 -0.65157 -0.61551 -0.61026 -0.60495 -0.55953 -0.53156 -0.51090 -0.46144 -0.45050 -0.43192 -0.41366 -0.40377 -0.39713 -0.38012 -0.37579 -0.37323 -0.35340 -0.34940 -0.34736 -0.34363 -0.33796 -0.32942 -0.31913 -0.31499 -0.30272 -0.29395 -0.28645 -0.28290 -0.27841 -0.27370 -0.26270 -0.24907 -0.20632 -0.20120</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">0.05620 0.06285 0.06962 0.08725 0.09672 0.10797 0.11511 0.11949 0.12165 0.12619 0.13456 0.14007 0.14301 0.14794 0.15078 0.15597 0.15997 0.16537 0.17581 0.17875 0.18137 0.18625 0.19510 0.19686 0.20367 0.20729 0.21116 0.21654 0.21785 0.22181 0.22470 0.23132 0.23408 0.24507 0.24960 0.26895 0.27666 0.28779 0.29222 0.30715 0.31491 0.31861 0.32569 0.33459 0.34589 0.35439 0.37036 0.37966 0.38179 0.38900 0.40012 0.40778 0.41439 0.42713 0.43282 0.44015 0.45844 0.47806 0.48935 0.50448 0.51708 0.52688 0.55258 0.58795 0.61290 0.62016 0.65750 0.67736 0.74048 0.82596 0.85126 0.86673 0.88008 0.89713 0.91655 0.94170 0.95659 0.96514 0.97465 0.97729 0.99392 1.01832 1.05154 1.06056 1.07287 1.08626 1.09105 1.09760 1.10826 1.11373 1.11961 1.14107 1.15765 1.15945 1.17394 1.18512 1.21138 1.21751 1.22746 1.25828 1.28420 1.29811 1.32710 1.33451 1.38481 1.47646 1.49654 1.75992 1.84165 22.44649 22.49705 22.57347 22.60365 22.61159 22.63052 22.64314 22.66086 22.68140 22.68849 22.70562 41.56212 41.59623</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.267054 -0.266431 0.312706 -0.411009 -0.401402 -0.349247 0.383038 -0.770375 -0.401972 -0.403958 -0.716465 -0.695800 -0.706866 0.182012 0.232191 0.224699 0.184659 0.238460 0.179761 0.219262 0.223463 0.208782 0.199128 0.214091 0.201321 0.201973 0.212823 0.232235 0.232145 0.207575 0.215354 0.214494 0.232804 0.231979 0.205623</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">-0.267054 -0.266431 0.312706 0.003195 0.007955 0.068973 0.383038 -0.118867 0.011248 -0.000664 -0.039262 -0.058377 -0.036460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.33163987e-01 -7.83233202e-01 -9.13020532e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38009677e+02 1.63998624e+00 1.25648574e+02 -8.78079002e-01 8.33339635e-02 1.05898942e+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">-18.8574 -5.2479 -3.4562 -0.0004 -0.0001 0.0002 45.0801 57.3525 74.8995</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">44.8885 57.3349 74.8473 102.6625 117.6670 158.3064 190.8208 197.2889 214.5767 222.2551 240.5983 246.5437 271.1041 294.1739 314.5871 365.1643 371.4028 399.0678 415.3710 445.4473 476.6407 507.1800 539.8992 642.5877 677.8475 722.6361 732.9990 773.6015 822.3186 858.3321 873.0116 889.9835 893.5440 937.3066 953.1876 978.6189 981.2797 1003.0457 1013.4496 1025.6775 1042.0350 1055.4528 1060.3852 1103.2474 1135.6858 1146.6637 1170.7778 1179.2832 1199.2436 1229.2030 1243.8094 1260.8955 1279.6234 1296.1445 1302.0081 1309.8972 1332.8785 1349.3707 1354.9256 1361.9229 1373.6861 1383.4333 1387.9428 1394.0589 1445.6331 1454.4767 1457.8994 1458.8985 1468.5583 1472.4738 1475.8796 1477.3483 1480.0798 1481.0785 1484.7997 1488.8123 1492.9625 2940.6213 2947.0547 2959.6454 2970.3639 2971.2173 2975.4319 2992.1063 2997.2895 3002.7810 3018.2629 3046.0381 3055.3261 3055.3847 3060.5921 3069.5143 3070.9268 3072.5893 3074.6814 3085.2625 3094.6141 3100.0094 3105.7293</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">2.5324 1.9161 2.1395 2.5454 2.4089 1.2040 2.2616 1.4318 1.2414 2.2468 1.6484 1.4250 2.0820 2.5546 2.5995 2.6761 2.6652 2.4582 2.1895 2.6080 3.7966 4.2535 3.7991 3.7445 4.6485 2.0183 1.2084 2.7767 1.4484 1.3603 1.8143 1.9534 1.8939 2.0325 3.4347 1.7732 1.9047 1.4453 2.1900 1.3587 2.5336 3.3938 2.4797 2.2154 2.9834 1.9039 2.2402 1.9304 1.6947 1.3329 2.5952 1.4046 1.1580 1.3513 1.4749 1.3208 1.2427 1.6648 1.5197 1.3862 1.2270 1.2162 1.2095 1.2009 1.0806 1.0724 1.0702 1.0730 1.0432 1.0648 1.0597 1.0473 1.0569 1.0611 1.0642 1.0695 1.0545 1.0679 1.0669 1.0644 1.0387 1.0362 1.0579 1.0370 1.0393 1.0546 1.0961 1.0978 1.1011 1.0972 1.0976 1.0998 1.0991 1.0988 1.0945 1.0987 1.0985 1.1003 1.1010</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0030 0.0037 0.0071 0.0158 0.0197 0.0178 0.0485 0.0328 0.0337 0.0654 0.0562 0.0510 0.0902 0.1303 0.1516 0.2102 0.2166 0.2307 0.2226 0.3049 0.5082 0.6446 0.6525 0.9110 1.2584 0.6210 0.3825 0.9791 0.5771 0.5905 0.8147 0.9116 0.8909 1.0521 1.8386 1.0005 1.0806 0.8568 1.3252 0.8421 1.6209 2.2275 1.6427 1.5887 2.2672 1.4749 1.8092 1.5818 1.4360 1.1866 2.3655 1.3157 1.1172 1.3376 1.4731 1.3353 1.3008 1.7860 1.6437 1.5149 1.3642 1.3715 1.3728 1.3751 1.3305 1.3366 1.3402 1.3456 1.3255 1.3603 1.3600 1.3468 1.3641 1.3714 1.3823 1.3968 1.3848 5.4408 5.4592 5.4931 5.3996 5.3898 5.5183 5.4697 5.5013 5.6028 5.8833 6.0013 6.0561 6.0350 6.0579 6.1051 6.1067 6.1121 6.0963 6.1618 6.1983 6.2299 6.2569</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.1731 0.0280 0.0777 0.8051 1.1309 0.0455 2.3856 0.7774 0.4410 0.7946 0.4695 0.5596 2.1117 3.7630 0.3819 12.0860 2.0652 0.1808 1.3237 0.2229 2.4802 4.2490 7.1480 1.5060 6.0811 11.0532 11.7910 3.4882 38.2999 0.7640 5.8061 2.8709 12.3568 7.5639 19.3266 2.2531 6.4326 28.8917 65.0224 21.3960 5.9409 70.4511 51.6657 6.1769 43.5454 15.5417 8.5121 14.9883 2.5388 1.3656 40.8909 4.7048 5.1084 0.5992 2.4522 3.3315 0.2762 4.9008 2.6055 8.7140 24.1257 27.2517 5.8307 25.3823 4.1853 9.0810 2.5287 4.0157 12.5254 2.1208 9.6302 13.7485 0.6019 3.4954 13.2818 22.0830 23.4771 31.1522 96.7923 13.1523 36.6981 52.6302 38.6806 34.6818 17.1206 35.9480 7.1374 11.9990 7.2963 9.7689 50.6816 69.6396 35.7422 34.4542 70.4690 41.8598 37.9041 5.9321 44.6761</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">-0.05 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.03 -0.01 -0.06 0.02 0.02 -0.05 0.01 0.02 -0.04 0.04 -0.03 0.01 -0.01 -0.01 -0.04 0.04 0.19 0.13 -0.07 -0.09 0.04 -0.01 0.01 0.05 -0.03 0.13 0.07 -0.01 -0.15 0.00 -0.01 0.02 -0.05 0.04 -0.02 -0.10 0.01 0.03 -0.06 0.02 0.03 -0.04 -0.01 0.04 -0.10 0.23 -0.13 -0.12 -0.04 0.04 -0.06 0.07 -0.06 -0.01 0.09 -0.03 -0.04 -0.02 0.20 0.17 -0.32 0.35 0.28 0.05 -0.10 0.07 -0.01 -0.09 0.08 -0.01 0.06 0.03 0.01 -0.03 0.06 -0.05 0.05 0.10 -0.06 -0.04 -0.07 -0.12 0.12 0.03 0.24 0.25 0.19 -0.09 -0.16 -0.04 0.00 -0.13 -0.02 0.00 -0.19 0.03 -0.02 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.02 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.07 -0.08 0.08 -0.05 0.03 0.02 0.03 0.04 0.00 0.16 0.12 -0.05 -0.10 0.00 0.01 0.02 -0.02 0.00 0.01 -0.03 -0.01 0.01 -0.07 -0.02 0.02 -0.03 -0.05 0.05 0.01 -0.15 0.14 0.07 0.05 -0.04 0.02 -0.02 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">186.16198</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1696.23382 3147.53204 4006.26239</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00801 -0.00256 0.00803 0.99992 0.01014 0.00248 -0.01016 0.99995</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05106 0.02752 0.02162</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.06397 0.57338 0.45048</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">818270.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="99">64.58 82.49 107.69 147.71 169.30 227.77 274.55 283.85 308.73 319.78 346.17 354.72 390.06 423.25 452.62 525.39 534.37 574.17 597.63 640.90 685.78 729.72 776.79 924.54 975.27 1039.71 1054.62 1113.04 1183.13 1234.95 1256.07 1280.49 1285.61 1348.57 1371.42 1408.01 1411.84 1443.16 1458.13 1475.72 1499.25 1518.56 1525.66 1587.32 1634.00 1649.79 1684.49 1696.72 1725.44 1768.55 1789.56 1814.15 1841.09 1864.86 1873.30 1884.65 1917.71 1941.44 1949.43 1959.50 1976.43 1990.45 1996.94 2005.74 2079.94 2092.66 2097.59 2099.03 2112.93 2118.56 2123.46 2125.57 2129.50 2130.94 2136.29 2142.07 2148.04 4230.89 4240.15 4258.26 4273.69 4274.91 4280.98 4304.97 4312.43 4320.33 4342.60 4382.56 4395.93 4396.01 4403.50 4416.34 4418.37 4420.77 4423.78 4439.00 4452.45 4460.22 4468.45</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.311663</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.327271</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.328216</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.269856</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-581.718935</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-581.703327</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-581.702382</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-581.760742</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">205.366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">122.829</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.570</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.437</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">203.588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">53.787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.821</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.031</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.547</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.022</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.403</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.138</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.570</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.220</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.158</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.004</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.941</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.589</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.338</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.544</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.100</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.531</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.074</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.472</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.966</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.437</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.908</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.371</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.810</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.302</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.719</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.234</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.566</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.169785e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.229900</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">44.278482</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.102722e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.011664</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.539784</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.998370e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.999292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.419050</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.165556e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.218944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.319648</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5926 -1.9908 -0.2321</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0755 -80.3333 -85.1455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2176 -1.1562 0.1920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4426 1.1848 -3.6274 0.2176 -1.1562 0.1920</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.2935 -4.2421 1.0467 6.7654 0.2531 -3.6940 -6.9291 -3.9491 0.0067 1.8501</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2243.8721 -1160.3852 -404.4538 13.4929 2.8946 2.6369 -2.8599 -6.1804 -4.9149 -577.4293 -440.0893 -261.0886 -5.3755 3.3686 1.7990</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="122">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="52">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-582.030598</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.218E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.553E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3116628</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3272715</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2581475 -0.7734456 -0.1062894</array>
                  <array dataType="xsd:double"
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                        id="a30"
                        x3="-4.057256"
                        y3="1.7672"
                        z3="1.041562"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.861218"
                        y3="2.823304"
                        z3="0.23988"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.340291"
                        y3="2.326492"
                        z3="-0.632831"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.962483"
                        y3="2.646444"
                        z3="-0.440792"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.261666"
                        y3="2.354458"
                        z3="1.299366"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.365202"
                        y3="3.41544"
                        z3="0.367855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" 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/C11H22O2/c1-5-7-10(3)8-12-11(4,6-2)13-9-10/h5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,8,11,9,10,6,4,5,3,7,1,2/E:(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s1s2;s3;s6;s7;s7;s9;s10;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
