<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,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="0.89976"
                        y3="0.65595"
                        z3="-0.77448"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.50729"
                        y3="-1.18166"
                        z3="0.3151"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.84224"
                        y3="-1.49545"
                        z3="-0.56028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2696"
                        y3="-0.09247"
                        z3="-0.1889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09647"
                        y3="-2.4942"
                        z3="0.58909"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.54527"
                        y3="-1.94346"
                        z3="-1.84611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.34657"
                        y3="0.97527"
                        z3="-0.24777"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57172"
                        y3="0.20648"
                        z3="0.22567"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2721"
                        y3="-2.16575"
                        z3="1.82969"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06209"
                        y3="1.17464"
                        z3="-0.06337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68283"
                        y3="2.28228"
                        z3="0.11936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.07711"
                        y3="0.02223"
                        z3="-0.22516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93116"
                        y3="1.51006"
                        z3="0.58937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99034"
                        y3="2.54169"
                        z3="0.54061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.34879"
                        y3="0.26728"
                        z3="0.57047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.27255"
                        y3="-1.48322"
                        z3="-0.76049"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.85361"
                        y3="-3.51737"
                        z3="0.2399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.17258"
                        y3="-2.51456"
                        z3="0.84648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.36788"
                        y3="-1.22791"
                        z3="-2.65886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.18006"
                        y3="-2.91968"
                        z3="-2.18244"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62961"
                        y3="-2.02226"
                        z3="-1.71392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.31457"
                        y3="-0.5899"
                        z3="0.2741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.43588"
                        y3="-2.90323"
                        z3="2.6227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.80762"
                        y3="-2.15272"
                        z3="1.61736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.53134"
                        y3="-1.18055"
                        z3="2.23619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.81886"
                        y3="1.37483"
                        z3="0.99165"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3721"
                        y3="2.09907"
                        z3="-0.57333"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.05035"
                        y3="3.08051"
                        z3="0.06074"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.28323"
                        y3="-0.16169"
                        z3="-1.30485"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.94894"
                        y3="1.71771"
                        z3="0.91265"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.2740"
                        y3="3.55345"
                        z3="0.82659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.02127"
                        y3="-0.59925"
                        z3="0.4848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.88923"
                        y3="1.15312"
                        z3="0.22511"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.13784"
                        y3="0.37997"
                        z3="1.64226"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57217"
                        y3="-1.29543"
                        z3="-0.03814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
               </bondArray>
               <formula concise="C13H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15848.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=000220044.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220044</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 12 12 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 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</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 0 0 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 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 10 12 35 4 5 6 16 7 8 9 17 18 19 20 21 11 13 22 23 24 25 12 26 27 14 28 15 29 14 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3902 1.458 1.4373 1.0061 1.5129 1.5438 1.5324 1.1327 1.4126 1.3988 1.5253 1.1081 1.1067 1.0973 1.0952 1.0952 1.3986 1.4003 1.0901 1.0952 1.1005 1.0968 1.5442 1.1011 1.1003 1.398 1.0854 1.5199 1.1145 1.3971 1.0879 1.089 1.1002 1.0936 1.0981</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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 12 4 4 4 5 5 6 3 3 7 3 3 3 9 9 17 3 3 3 19 19 20 1 1 4 4 4 13 5 5 5 23 23 24 1 1 1 12 12 26 7 7 14 2 2 2 10 10 15 8 8 14 11 11 13 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 35 5 6 16 6 16 16 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 4 11 11 13 22 22 23 24 25 24 25 25 12 26 27 26 27 27 14 28 28 10 15 29 15 29 29 14 30 30 13 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.6284 109.3435 111.7568 110.3341 108.142 111.1022 107.4976 107.8406 120.4067 122.2674 117.3256 112.163 109.0665 110.194 109.6762 109.8978 105.6305 110.8969 111.4252 111.9614 107.4505 107.2403 107.6426 115.3379 121.9809 122.5687 120.9892 119.4298 119.5789 111.2897 112.0795 111.5377 107.1209 107.5252 107.0234 101.9717 110.8494 107.3047 112.4136 113.1557 110.706 118.5142 120.7076 120.7686 108.9725 105.6622 107.4118 112.0118 110.2573 112.2709 120.3647 119.672 119.9633 120.2211 119.6806 120.0977 110.1002 112.2552 111.5133 108.1386 105.9165 108.6634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">10 10 7 7 7 35 35 35 5 5 6 6 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 3 3 3 17 17 17 18 18 18 1 1 4 4 4 4 22 22 1 1 1 26 26 26 27 27 27 7 7 28 28 2 2 2 10 10 10 29 29 29 8 8 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">7 7 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">4 11 12 26 27 10 15 29 7 8 7 8 7 8 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 1 11 1 11 13 22 13 22 23 24 25 23 24 25 23 24 25 14 28 14 28 14 30 14 30 2 15 29 2 15 29 2 15 29 13 31 13 31 32 33 34 32 33 34 32 33 34 11 31 11 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-135.6435 48.1198 143.9942 24.1375 -96.856 47.9645 168.4953 -71.4763 123.3213 -56.4894 -112.5323 67.657 5.1941 -174.6166 -63.2976 175.0034 59.4807 172.9879 51.2889 -64.2338 55.2141 -66.485 177.9923 55.1015 174.7478 -64.636 179.6241 -60.7297 59.8865 -62.8104 56.8358 177.452 5.5466 -178.2413 -174.6336 1.5786 178.6832 -0.7855 -1.133 179.3983 -177.9423 -58.0069 61.9761 -56.5927 63.3427 -176.6744 59.1121 179.0475 -60.9695 174.9425 -3.939 -1.0211 -179.9026 0.1752 -179.7387 179.6432 -0.2707 -57.4208 -173.9659 60.2358 61.3308 -55.2143 178.9873 -172.3435 71.1114 -54.6869 -0.0075 -179.7272 178.8733 -0.8464 57.8715 178.3985 -59.3957 176.3968 -63.0763 59.1295 -58.914 61.6129 -176.1813 0.4203 -179.8611 -179.666 0.0525</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">190</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= 8515 NPrTT= 42570 LenC2= 8012 LenP2D= 26572.</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= 190 RedAO= T EigKep= 5.85D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 15 out of a maximum of 190</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">0.00156 0.00250 0.00333 0.00346 0.00418 0.00426 0.00519 0.01115 0.01429 0.01484 0.01831 0.02072 0.02093 0.02106 0.02121 0.02123 0.02164 0.02393 0.03481 0.03968 0.04381 0.04783 0.04863 0.05090 0.05414 0.05510 0.05537 0.05573 0.05616 0.05695 0.05701 0.05778 0.06153 0.07429 0.08480 0.10935 0.12224 0.13544 0.14339 0.14702 0.15340 0.15853 0.15999 0.16000 0.16001 0.16001 0.16004 0.16010 0.16022 0.16026 0.16069 0.16157 0.16308 0.16633 0.18252 0.19229 0.21251 0.21797 0.22073 0.22575 0.24404 0.25081 0.26025 0.27142 0.28024 0.28841 0.29744 0.30321 0.30588 0.31105 0.32133 0.32740 0.32842 0.33049 0.33481 0.33630 0.33689 0.33734 0.33884 0.33986 0.34020 0.34156 0.34223 0.34239 0.34375 0.34775 0.34936 0.35047 0.35270 0.36996 0.38401 0.41739 0.42939 0.45271 0.45922 0.46460 0.46620 0.47265 0.54415</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.59062443D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00027237 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.66952 2.78590 2.78130 1.87771 2.89545 2.94555 2.93195 2.08914 2.69390 2.67438 2.91634 2.09542 2.09583 2.08772 2.09020 2.09040 2.67676 2.67108 2.07229 2.08893 2.09263 2.08832 2.89905 2.09541 2.09577 2.66932 2.06707 2.89254 2.10118 2.66670 2.06947 2.07048 2.08369 2.08848 2.08706 2.07145 1.87219 1.94750 1.94346 1.88100 1.93312 1.87505 1.88033 2.12367 2.11217 2.04734 1.98497 1.88828 1.90471 1.91114 1.91298 1.85732 1.94014 1.92634 1.94695 1.88908 1.88067 1.87832 2.02375 2.14047 2.11897 2.13099 2.07123 2.08096 1.94130 1.93638 1.94049 1.87693 1.88371 1.88242 1.83742 1.91824 1.92316 1.92077 1.94489 1.91798 2.08904 2.10974 2.08441 1.91539 1.86377 1.91454 1.95957 1.88646 1.92409 2.08455 2.09795 2.10069 2.09542 2.08597 2.10180 1.91010 1.94006 1.92932 1.89475 1.88418 1.90425 -3.11287 0.03089 3.04443 0.97647 -1.13969 0.86119 2.98932 -1.20890 1.97086 -1.16735 -2.14241 1.00256 -0.08372 3.06126 -1.11788 3.03793 1.02389 2.98959 0.86223 -1.15181 0.94027 -1.18710 3.08205 0.97701 3.07336 -1.12254 -3.12817 -1.03182 1.05546 -1.08209 1.01426 3.10154 -0.00701 3.13244 3.13132 -0.01241 -3.13790 0.00073 0.00693 -3.13762 3.13338 -1.06131 1.03356 -1.03515 1.05333 -3.13497 0.99615 3.08464 -1.10367 -3.13470 0.00657 0.00918 -3.13273 0.00180 3.14078 -3.13682 0.00216 -1.05799 -3.12785 1.02936 1.00827 -1.06159 3.09562 3.14052 1.07066 -1.05532 -0.00002 3.14072 -3.14130 -0.00056 1.00131 3.09404 -1.07170 3.10134 -1.08912 1.02832 -1.07747 1.01526 3.13270 -0.00536 3.13709 3.13885 -0.00189</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00001 -0.00002 0.00005 -0.00002 0.00003 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00008 -0.00009 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00005 0.00004 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00037 0.00031 0.00031 0.00034 0.00024 0.00037 0.00026 0.00030 0.00020 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00003 0.00001 0.00004 0.00002 -0.00011 -0.00010 -0.00009 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00019 -0.00017 -0.00009 -0.00007 0.00013 0.00013 0.00003 0.00003 0.00003 0.00008 0.00006 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00002 0.00005 0.00007 0.00004 0.00006 0.00004 0.00001 0.00005 0.00001 -0.00011 -0.00005 -0.00006 -0.00009 -0.00003 -0.00004 -0.00013 -0.00008 -0.00008 0.00004 0.00001 0.00002 0.00000 0.00001 0.00004 0.00004 0.00000 0.00003 0.00003 0.00001 0.00004 0.00003 -0.00007 -0.00005 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00048 0.00045 -0.00006 -0.00010 -0.00005 0.00036 0.00036 0.00035 -0.00021 -0.00020 -0.00021 -0.00019 -0.00023 -0.00021 -0.00011 -0.00014 -0.00011 -0.00013 -0.00017 -0.00014 -0.00011 -0.00014 -0.00011 0.00006 0.00007 0.00005 0.00008 0.00009 0.00006 0.00007 0.00008 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00027 0.00027 0.00024 0.00031 0.00031 0.00028 0.00027 0.00028 0.00025 0.00005 0.00004 0.00003 0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00026 -0.00022 -0.00028 -0.00025 -0.00020 -0.00026 -0.00024 -0.00020 -0.00026 -0.00009 0.00001 -0.00007 0.00003 -0.00013 -0.00011 -0.00012 -0.00017 -0.00015 -0.00016 -0.00010 -0.00007 -0.00009 0.00011 0.00001 0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00002 0.00000 0.00007 -0.00001 0.00002 -0.00008 0.00003 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00009 -0.00007 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00005 0.00003 -0.00001 0.00006 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00007 0.00000 -0.00002 0.00005 0.00003 -0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00000 0.00049 0.00045 -0.00009 -0.00009 -0.00008 0.00073 0.00067 0.00066 0.00013 0.00004 0.00016 0.00007 0.00008 -0.00001 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00005 -0.00003 -0.00005 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 -0.00018 -0.00014 -0.00010 -0.00006 0.00013 0.00012 0.00004 0.00003 0.00030 0.00035 0.00030 0.00030 0.00035 0.00030 0.00027 0.00032 0.00027 0.00011 0.00011 0.00007 0.00006 -0.00003 0.00000 -0.00002 0.00000 -0.00037 -0.00027 -0.00034 -0.00033 -0.00024 -0.00030 -0.00037 -0.00027 -0.00034 -0.00006 0.00002 -0.00005 0.00002 -0.00012 -0.00006 -0.00009 -0.00017 -0.00011 -0.00013 -0.00009 -0.00003 -0.00006 0.00004 -0.00004 0.00001 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.66949 2.78590 2.78137 1.87770 2.89547 2.94548 2.93198 2.08916 2.69387 2.67436 2.91638 2.09542 2.09583 2.08771 2.09020 2.09040 2.67676 2.67109 2.07229 2.08893 2.09262 2.08831 2.89900 2.09539 2.09578 2.66933 2.06708 2.89256 2.10117 2.66669 2.06946 2.07048 2.08368 2.08846 2.08706 2.07139 1.87220 1.94759 1.94339 1.88098 1.93313 1.87506 1.88030 2.12362 2.11219 2.04737 1.98497 1.88829 1.90475 1.91114 1.91296 1.85730 1.94013 1.92633 1.94691 1.88910 1.88069 1.87833 2.02374 2.14052 2.11893 2.13100 2.07123 2.08096 1.94129 1.93636 1.94044 1.87698 1.88374 1.88241 1.83748 1.91826 1.92314 1.92074 1.94488 1.91797 2.08907 2.10974 2.08437 1.91539 1.86370 1.91453 1.95955 1.88651 1.92412 2.08453 2.09792 2.10074 2.09541 2.08593 2.10185 1.91010 1.94009 1.92926 1.89478 1.88418 1.90425 -3.11238 0.03134 3.04434 0.97638 -1.13977 0.86192 2.98998 -1.20823 1.97099 -1.16731 -2.14225 1.00263 -0.08364 3.06125 -1.11801 3.03781 1.02377 2.98948 0.86211 -1.15192 0.94018 -1.18719 3.08196 0.97697 3.07333 -1.12259 -3.12814 -1.03177 1.05549 -1.08205 1.01432 3.10158 -0.00719 3.13230 3.13122 -0.01247 -3.13778 0.00085 0.00697 -3.13759 3.13368 -1.06097 1.03386 -1.03485 1.05369 -3.13467 0.99641 3.08496 -1.10340 -3.13459 0.00668 0.00924 -3.13267 0.00177 3.14077 -3.13685 0.00216 -1.05835 -3.12812 1.02902 1.00794 -1.06182 3.09531 3.14014 1.07038 -1.05566 -0.00008 3.14075 -3.14135 -0.00053 1.00120 3.09398 -1.07179 3.10117 -1.08923 1.02819 -1.07756 1.01523 3.13264 -0.00532 3.13705 3.13886 -0.00195</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">0.000022 0.000004 0.001256 0.000272</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">-1.837470e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 10 12 35 4 5 6 16 7 8 9 17 18 19 20 21 11 13 22 23 24 25 12 26 27 14 28 15 29 14 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4126 1.4742 1.4718 0.9936 1.5322 1.5587 1.5515 1.1055 1.4256 1.4152 1.5433 1.1088 1.1091 1.1048 1.1061 1.1062 1.4165 1.4135 1.0966 1.1054 1.1074 1.1051 1.5341 1.1088 1.109 1.4125 1.0938 1.5307 1.1119 1.4112 1.0951 1.0956 1.1026 1.1052 1.1044</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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">7 12 4 4 4 5 5 6 3 3 7 3 3 3 9 9 17 3 3 3 19 19 20 1 1 4 4 4 13 5 5 5 23 23 24 1 1 1 12 12 26 7 7 14 2 2 2 10 10 15 8 8 14 11 11 13 12 12 12 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 35 5 6 16 6 16 16 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 4 11 11 13 22 22 23 24 25 24 25 25 12 26 27 26 27 27 14 28 28 10 15 29 15 29 29 14 30 30 13 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">118.6852 107.2683 111.5837 111.3519 107.7735 110.7594 107.4324 107.735 121.6774 121.0186 117.3037 113.7302 108.1907 109.1319 109.5003 109.6054 106.4165 111.1616 110.371 111.5521 108.2362 107.7547 107.62 115.9522 122.6399 121.4078 122.097 118.6726 119.2302 111.2283 110.9461 111.1817 107.54 107.9285 107.8546 105.2764 109.9072 110.189 110.0522 111.4339 109.8922 119.6934 120.8789 119.4277 109.7436 106.7862 109.6948 112.2752 108.0861 110.2421 119.4359 120.2034 120.3605 120.0585 119.5174 120.4241 109.4406 111.1573 110.5418 108.5611 107.9556 109.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 10 7 7 7 35 35 35 5 5 6 6 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 3 3 8 8 3 3 7 7 3 3 3 17 17 17 18 18 18 1 1 4 4 4 4 22 22 1 1 1 26 26 26 27 27 27 7 7 28 28 2 2 2 10 10 10 29 29 29 8 8 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 7 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 11 12 26 27 10 15 29 7 8 7 8 7 8 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 1 11 1 11 13 22 13 22 23 24 25 23 24 25 23 24 25 14 28 14 28 14 30 14 30 2 15 29 2 15 29 2 15 29 13 31 13 31 32 33 34 32 33 34 32 33 34 11 31 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-178.3543 1.77 174.4329 55.9476 -65.2993 49.3425 171.2751 -69.2646 112.922 -66.8842 -122.7512 57.4427 -4.7966 175.3972 -64.0501 174.0607 58.6647 171.2911 49.4019 -65.9941 53.8737 -68.0156 176.5885 55.9788 176.0906 -64.317 -179.2309 -59.119 60.4734 -61.999 58.1128 177.7052 -0.4017 179.4756 179.4114 -0.7113 -179.7887 0.0419 0.397 -179.7725 179.5295 -60.8089 59.2187 -59.31 60.3516 -179.6208 57.0752 176.7368 -63.2356 -179.6052 0.3766 0.5258 -179.4924 0.103 179.9532 -179.7266 0.1235 -60.6182 -179.2124 58.9779 57.7696 -60.8245 177.3657 179.9383 61.3441 -60.4656 -0.0013 179.9502 -179.9833 -0.0319 57.371 177.2757 -61.4041 177.6935 -62.4018 58.9184 -61.7346 58.1701 179.4903 -0.3071 179.7419 179.843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.899756"
                                 y3="0.655954"
                                 z3="-0.774475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.507293"
                                 y3="-1.181657"
                                 z3="0.315102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.842243"
                                 y3="-1.495453"
                                 z3="-0.560284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.269595"
                                 y3="-0.092468"
                                 z3="-0.188903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.09647"
                                 y3="-2.4942"
                                 z3="0.589093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.545272"
                                 y3="-1.943459"
                                 z3="-1.846106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.346567"
                                 y3="0.975273"
                                 z3="-0.247767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.571717"
                                 y3="0.206483"
                                 z3="0.225669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.272098"
                                 y3="-2.165747"
                                 z3="1.82969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.062087"
                                 y3="1.174642"
                                 z3="-0.06337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.682831"
                                 y3="2.282278"
                                 z3="0.119359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.077109"
                                 y3="0.022233"
                                 z3="-0.225157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.931162"
                                 y3="1.510056"
                                 z3="0.589366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.990335"
                                 y3="2.541692"
                                 z3="0.540614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.34879"
                                 y3="0.267275"
                                 z3="0.570466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.272547"
                                 y3="-1.483215"
                                 z3="-0.760491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.853614"
                                 y3="-3.517368"
                                 z3="0.239896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.172583"
                                 y3="-2.514559"
                                 z3="0.846478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.367878"
                                 y3="-1.227906"
                                 z3="-2.658861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.180063"
                                 y3="-2.919682"
                                 z3="-2.182445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.629611"
                                 y3="-2.022262"
                                 z3="-1.713919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.31457"
                                 y3="-0.589896"
                                 z3="0.274096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.43588"
                                 y3="-2.903227"
                                 z3="2.622701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.807622"
                                 y3="-2.152718"
                                 z3="1.617363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.531336"
                                 y3="-1.180547"
                                 z3="2.236192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.818855"
                                 y3="1.374832"
                                 z3="0.991654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.372099"
                                 y3="2.099066"
                                 z3="-0.573326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.050352"
                                 y3="3.080507"
                                 z3="0.060743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.283229"
                                 y3="-0.161692"
                                 z3="-1.304846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.948938"
                                 y3="1.717714"
                                 z3="0.912651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.273999"
                                 y3="3.553448"
                                 z3="0.826594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.021271"
                                 y3="-0.599254"
                                 z3="0.484801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.889232"
                                 y3="1.153117"
                                 z3="0.225106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.137843"
                                 y3="0.379973"
                                 z3="1.642255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.572174"
                                 y3="-1.295432"
                                 z3="-0.03814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.673606 0.000000 2.776507 3.476228 0.000000 2.368357 3.962983 1.512918 0.000000 3.970857 3.845120 1.543760 2.530527 0.000000 3.726057 4.655582 1.532416 2.499697 2.536717 0.000000 1.390218 3.621282 2.539261 1.412628 3.646907 3.537030 0.000000 3.640527 5.266049 2.550566 1.398844 3.098729 3.157228 2.401348 0.000000 4.014588 3.314728 2.546828 3.060752 1.525304 3.896391 3.766614 3.672684 0.000000 1.457985 2.427673 3.976363 3.566712 4.884935 5.090554 2.423915 4.742680 4.493361 0.000000 2.438945 4.713179 3.841690 2.465509 4.817311 4.739590 1.398613 2.808579 4.783185 2.965607 0.000000 2.333285 1.437331 4.216278 4.348368 4.941073 5.278051 3.553921 5.669782 4.497426 1.544180 4.400414 0.000000 4.155176 6.074317 3.836452 2.436102 4.404561 4.447357 2.768920 1.400278 4.703249 5.046890 2.423268 6.243107 0.000000 3.692979 5.843188 4.339197 2.826740 5.114837 5.100107 2.403578 2.427014 5.174363 4.319230 1.397969 5.710785 1.397070 0.000000 3.722334 2.357059 5.597556 5.680872 6.105485 6.742932 4.818417 6.929358 5.371950 2.540487 5.438837 1.519945 7.385294 6.734862 0.000000 2.229267 2.498385 1.132691 2.153855 2.172021 2.166760 2.586571 3.452163 2.733409 3.279121 3.983192 3.227774 4.587541 4.797227 4.631568 0.000000 4.638952 4.093519 2.174525 3.476615 1.108057 2.703143 4.547388 4.101115 2.166214 5.532471 5.803412 5.309956 5.450993 6.172096 6.441879 2.531164 0.000000 4.703074 4.894919 2.188004 2.784587 1.106653 2.823063 4.087864 2.819358 2.167999 5.689504 5.075205 5.928152 4.103544 5.068771 7.095286 3.102367 1.764440 0.000000 3.498857 4.885033 2.179885 2.720215 3.496622 1.097295 3.422053 3.439072 4.714591 4.926811 4.528707 5.219547 4.526729 4.983369 6.733826 2.521901 3.729463 3.819742 0.000000 4.369577 4.780697 2.184939 3.460544 2.805253 1.095223 4.428134 4.184330 4.182110 5.636089 5.710160 5.532572 5.511067 6.156151 6.950067 2.489069 2.516254 3.213035 1.767584 0.000000 4.528998 5.586710 2.191594 2.810591 2.806619 1.095205 4.043156 2.955107 4.258594 5.912405 5.067536 6.242037 4.227686 5.130426 7.691455 3.101954 3.034287 2.647048 1.765188 1.768069 0.000000 4.517985 5.852004 2.761996 2.154930 2.940334 3.075354 3.395753 1.090135 3.762953 5.668855 3.898638 6.440304 2.157822 3.410495 7.716843 3.838723 3.824600 2.309996 3.577555 4.002326 2.544218 0.000000 5.098284 4.117169 3.504048 4.062089 2.176980 4.703418 4.826005 4.469660 1.095248 5.484873 5.763434 5.386066 5.462412 6.033122 6.095639 3.736883 2.495883 2.514392 5.618738 4.862459 4.939112 4.376563 0.000000 3.690260 2.351111 2.810017 3.438322 2.190780 4.192316 3.820365 4.350008 1.100476 3.933176 4.912703 3.643606 5.333966 5.570048 4.415001 2.527594 2.553310 3.099486 4.886120 4.356336 4.788427 4.608606 1.766427 0.000000 3.805900 3.594976 2.831273 2.758628 2.181283 4.274957 3.294200 3.182642 1.096844 4.190554 4.061415 4.530540 3.963653 4.342663 5.355974 3.117362 3.090274 2.530728 4.966245 4.792681 4.551332 3.456166 1.768086 1.766600 0.000000 2.116776 2.732637 4.210521 3.617348 4.861130 5.511922 2.526829 4.607482 4.196438 1.101051 2.800498 2.212093 4.768939 4.009355 2.793681 3.691817 5.625020 5.574945 5.500525 6.124644 6.216850 5.543203 5.103522 3.722595 3.688121 0.000000 2.071431 3.401577 4.822109 4.267615 5.871991 5.771289 2.959737 5.353651 5.563712 1.100328 3.137830 2.220697 5.461077 4.524114 2.927631 4.156427 6.527701 6.629895 5.422696 6.355702 6.580532 6.347192 6.566755 5.032333 5.203767 1.811010 0.000000 2.701395 4.926185 4.703383 3.445628 5.715917 5.605562 2.164424 3.893900 5.545839 2.773951 1.085432 4.312312 3.411039 2.164486 5.162428 4.642344 6.661922 6.071539 5.288671 6.522889 6.030744 4.983982 6.527260 5.512093 4.819494 2.627456 2.599188 0.000000 2.575030 2.065584 4.399183 4.688105 5.311249 5.175140 3.947851 6.062872 5.146057 2.195049 4.871445 1.114469 6.708311 6.206810 2.199143 3.332709 5.546193 6.319024 4.960138 5.319555 6.212144 6.797600 6.064108 4.316494 5.303576 3.127173 2.544859 4.777885 0.000000 5.242477 7.102558 4.705904 3.416000 5.097203 5.176151 3.856795 2.156966 5.425991 6.113916 3.408152 7.316734 1.087889 2.157192 8.430490 5.555744 6.118800 4.590419 5.300401 6.225089 4.756776 2.476941 6.051359 6.172660 4.672438 5.778516 6.504542 4.310136 7.794466 0.000000 4.586024 6.748600 5.428145 3.915707 6.165795 6.155514 3.393557 3.413491 6.141905 5.025176 2.155892 6.496924 2.159535 1.088990 7.397693 5.862739 7.235893 6.068887 5.985883 7.221663 6.137525 4.307591 6.949341 6.533149 5.237800 4.639511 5.065691 2.492551 7.016273 2.486513 0.000000 4.488676 2.586132 6.022970 6.347102 6.405346 7.096443 5.641762 7.640015 5.681759 3.493418 6.401059 2.161030 8.228081 7.683181 1.100201 4.988238 6.564270 7.453237 7.148359 7.138286 8.086737 8.338509 6.297571 4.631499 5.851215 3.795969 3.926662 6.199234 2.532802 9.274484 8.401352 0.000000 4.142735 3.336600 6.362513 6.297145 7.018834 7.435156 5.260117 7.520763 6.342624 2.841906 5.686306 2.182985 7.837005 7.025392 1.093649 5.406980 7.402292 7.981678 7.289579 7.695475 8.389032 8.387065 7.110500 5.433826 6.234823 3.172376 2.805044 5.211200 2.578511 8.882834 7.578605 1.776423 0.000000 4.049933 2.618915 5.759310 5.728588 6.063667 7.061501 4.902703 6.859665 5.095430 2.801681 5.401562 2.177237 7.235779 6.590994 1.098149 4.917842 6.486179 6.988065 7.169229 7.334588 7.926731 7.638780 5.714859 4.183959 4.958751 2.605903 3.313900 5.147975 3.115954 8.229089 7.200553 1.754717 1.780631 0.000000 2.191402 1.006068 2.478316 3.089580 2.992010 3.661577 2.980203 4.415561 2.765425 2.518316 4.232005 2.008991 5.342711 5.267822 3.243771 1.498694 3.301326 4.036338 3.939117 3.848511 4.581650 4.947276 3.700995 2.014986 3.100087 2.872566 3.528303 4.634065 2.411974 6.361268 6.249196 3.557303 4.131291 3.494763 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7609955 0.4572278 0.3447031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.90727 -9.90669 -9.90453 -9.90386 -9.90104 -9.89913 -9.88773 -9.88201 -9.87820 -9.86666 -0.98017 -0.92272 -0.78704 -0.73772 -0.70836 -0.67709 -0.67276 -0.65008 -0.62375 -0.57519 -0.55498 -0.53966 -0.53213 -0.50464 -0.48541 -0.45956 -0.44498 -0.42910 -0.41662 -0.40413 -0.39534 -0.39043 -0.38395 -0.36976 -0.36372 -0.34935 -0.34171 -0.33923 -0.33589 -0.32331 -0.31768 -0.31168 -0.30984 -0.29474 -0.28908 -0.27967 -0.27700 -0.26464 -0.25375 -0.22369 -0.21233 -0.19723</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.9518 34.7389 -23.6388 -9.6316 25.4461 -5.6686 3.0959 1.7424 -5.3101 -0.8463</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2556.4524 -1460.7111 -558.9706 49.6561 -78.6389 16.1990 4.7277 -24.3312 -18.1628 -702.7102 -553.2668 -354.5567 16.7925 -34.2752 11.4992</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="1.612208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7629"
                                 y3="-1.49746"
                                 z3="2.240628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.144806"
                                 y3="1.476163"
                                 z3="1.11558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.199535"
                                 y3="1.896935"
                                 z3="-0.64972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.331076"
                                 y3="2.751601"
                                 z3="0.568622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.402229"
                                 y3="-0.266698"
                                 z3="-1.095384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.939656"
                                 y3="1.984201"
                                 z3="0.545538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.002464"
                                 y3="3.557712"
                                 z3="0.890867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.574657"
                                 y3="0.217232"
                                 z3="0.086835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.863743"
                                 y3="1.724311"
                                 z3="-0.57373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.74326"
                                 y3="1.353943"
                                 z3="1.18368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.458826"
                                 y3="-1.327185"
                                 z3="0.87036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.804183 0.000000 2.848586 4.776203 0.000000 2.406310 4.894189 1.532208 0.000000 3.871091 5.193876 1.558720 2.556243 0.000000 4.003487 6.021147 1.551519 2.546754 2.559528 0.000000 1.412647 4.084155 2.583389 1.425550 3.617847 3.681678 0.000000 3.693395 6.213779 2.566193 1.415221 3.198141 3.108263 2.426087 0.000000 3.755370 4.437652 2.597569 3.128996 1.543260 3.950195 3.707855 3.878995 0.000000 1.474235 2.458697 4.320855 3.762977 5.264430 5.431108 2.483586 4.909024 4.902573 0.000000 2.482033 4.910031 3.889140 2.478547 4.815257 4.854819 1.416481 2.813349 4.785760 2.886271 0.000000 2.391370 1.471800 4.898616 4.779626 5.709754 5.966451 3.729926 6.079576 5.244364 1.534114 4.381371 0.000000 4.232588 6.797537 3.878111 2.475191 4.503848 4.433984 2.821050 1.413473 4.917354 5.140545 2.446118 6.514845 0.000000 3.758130 6.235794 4.391294 2.859128 5.172203 5.156321 2.446215 2.439220 5.300512 4.298495 1.412544 5.786348 1.411157 0.000000 3.784298 2.410473 6.416303 6.185462 7.199394 7.471079 5.003025 7.414644 6.612328 2.544927 5.358192 1.530667 7.675552 6.759206 0.000000 2.306171 3.877243 1.105525 2.145691 2.164317 2.162030 2.624897 3.446640 2.767010 3.695387 4.038511 4.004497 4.619810 4.849472 5.534915 0.000000 4.584632 5.579389 2.176762 3.495563 1.108848 2.692862 4.539421 4.163755 2.180290 5.960028 5.815650 6.179363 5.522882 6.223315 7.675128 2.527914 0.000000 4.602709 6.164865 2.189244 2.784704 1.109065 2.842053 4.032301 2.897391 2.181808 6.003142 5.028942 6.625714 4.164544 5.078704 8.100060 3.081340 1.776145 0.000000 3.919947 6.121729 2.205742 2.782772 3.528879 1.104775 3.639608 3.366733 4.784745 5.225577 4.704896 5.803558 4.498895 5.060041 7.242166 2.526345 3.726297 3.847333 0.000000 4.634491 6.243373 2.196676 3.505176 2.800609 1.106086 4.565034 4.152048 4.195154 6.028689 5.829322 6.315623 5.510115 6.221058 7.821681 2.489646 2.473424 3.216016 1.791299 0.000000 4.780946 6.937257 2.211743 2.855051 2.829615 1.106191 4.173945 2.887057 4.312282 6.221545 5.163893 6.903879 4.185894 5.164726 8.402852 3.098008 3.023784 2.664934 1.785923 1.785447 0.000000 4.569519 6.973014 2.753409 2.166714 3.083840 2.925967 3.421012 1.096607 4.040308 5.879531 3.909937 6.944926 2.171235 3.429442 8.340576 3.806409 3.906027 2.476023 3.382329 3.879324 2.345238 0.000000 4.836060 5.222401 3.556317 4.119951 2.199771 4.752265 4.757050 4.665041 1.105416 5.914922 5.743324 6.181441 5.662556 6.137834 7.484831 3.789759 2.531382 2.518977 5.684479 4.874275 4.976615 4.661934 0.000000 3.456870 3.539417 2.872745 3.544473 2.197679 4.242834 3.828722 4.572047 1.107370 4.454474 4.999743 4.500731 5.591058 5.768831 5.836696 2.592256 2.534837 3.108141 4.960113 4.351770 4.839088 4.864172 1.784945 0.000000 3.433864 4.370943 2.863046 2.808656 2.198936 4.329606 3.161466 3.429538 1.105089 4.463924 4.006968 5.056372 4.220176 4.466131 6.345289 3.111676 3.107569 2.557644 5.035521 4.811335 4.618337 3.796779 1.787525 1.788266 0.000000 2.125114 2.698184 4.821267 4.081439 5.546135 6.084249 2.752453 5.067221 4.938545 1.108841 2.799720 2.179348 5.108549 4.137782 2.806319 4.333248 6.343682 6.195452 5.994982 6.737823 6.771361 6.078602 5.858029 4.567892 4.308471 0.000000 2.128813 3.432454 4.845015 4.144591 5.986475 5.737221 2.822702 5.159311 5.815226 1.109034 2.908527 2.197027 5.224624 4.259901 2.831597 4.288482 6.690547 6.655489 5.327311 6.402202 6.496695 6.165297 6.863183 5.443508 5.352760 1.815579 0.000000 2.751253 4.778076 4.771206 3.471101 5.705557 5.769845 2.189365 3.907170 5.504079 2.553122 1.093847 4.078557 3.432971 2.170273 4.779894 4.729142 6.676445 6.014427 5.535638 6.694896 6.172013 5.003740 6.456980 5.562436 4.695413 2.283752 2.388714 0.000000 2.594777 2.122625 4.739290 4.838677 5.700663 5.570431 3.966177 6.189923 5.493893 2.156136 4.789441 1.111898 6.762016 6.160451 2.181046 3.751849 6.031483 6.661467 5.298101 5.811679 6.583800 6.975622 6.468342 4.731243 5.476499 3.083348 2.515232 4.616386 0.000000 5.327432 7.870757 4.746343 3.461392 5.224644 5.124552 3.916134 2.180506 5.696992 6.212803 3.440741 7.603942 1.095115 2.180098 8.740173 5.585522 6.208433 4.688169 5.215424 6.186379 4.667496 2.499911 6.319577 6.475573 5.008700 6.132188 6.255071 4.339191 7.852543 0.000000 4.649140 6.991673 5.486928 3.954756 6.232954 6.215047 3.437056 3.437006 6.281448 4.940674 2.172728 6.467017 2.181221 1.095650 7.264771 5.923016 7.296563 6.088727 6.063963 7.291025 6.174520 4.339777 7.068562 6.748993 5.377093 4.645772 4.773718 2.489792 6.912453 2.519504 0.000000 4.553675 2.623294 6.967956 6.939811 7.661739 7.984363 5.866128 8.235561 7.040697 3.491786 6.358577 2.163848 8.609490 7.766790 1.102640 5.998038 8.006664 8.633874 7.792127 8.197870 8.972933 9.103177 7.845626 6.147314 6.909676 3.795668 3.841271 5.843825 2.520173 9.687865 8.319738 0.000000 4.152848 3.390187 6.854301 6.513082 7.812604 7.771167 5.267649 7.680722 7.375770 2.833272 5.466596 2.187575 7.836623 6.837840 1.105174 6.008238 8.315834 8.673485 7.390768 8.177026 8.691491 8.641842 8.312544 6.668884 7.068206 3.210602 2.670876 4.785955 2.524334 8.878070 7.256115 1.792493 0.000000 4.117399 2.674127 6.809715 6.430337 7.459411 8.001910 5.182521 7.568428 6.691475 2.795990 5.348314 2.179233 7.699408 6.697397 1.104424 6.021445 8.026609 8.297571 7.853448 8.422677 8.864203 8.532542 7.493599 5.972184 6.290106 2.602218 3.182253 4.668952 3.101447 8.729116 7.102614 1.785050 1.800050 0.000000 2.324207 0.993642 3.867163 4.107841 4.204564 5.164113 3.508841 5.438127 3.486454 2.534002 4.521885 2.005433 6.151077 5.763138 3.267343 3.003928 4.596907 5.186897 5.376823 5.382092 6.050890 6.122538 4.316300 2.597814 3.505160 2.831519 3.573909 4.610300 2.424622 7.211890 6.615569 3.564764 4.144955 3.536277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7498348 0.3825939 0.2964515</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= 188 188 188 188 188 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="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= 8515 NPrTT= 42570 LenC2= 7907 LenP2D= 25940.</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= 190 RedAO= T EigKep= 6.34D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 188 188 188 188 188 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">-656.593661364650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.691508119728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097846755078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.908419801889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216911682161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.923253558209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014833756320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.930816577738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007563019529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931700469880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000883892142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931723760420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023290540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931727561313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003800893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931701955641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025605672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931701813197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702231038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702302344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702308405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702308581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702308614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.931702308625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-656.931702309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.541852765781e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.634525797249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.271194451009e+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=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   402653184 MDV=   237894400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894400 LenY=   237857859</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.83730420e-01 6.38006235e-01 -1.04747127e-02</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 6 6 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">-0.001351122 -0.001466934 -0.002975727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012895023 -0.019273671 0.008123056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006934670 -0.006191468 -0.001914809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005499784 0.000907294 -0.000352915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001274521 -0.005005373 -0.000831820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002467103 0.000618530 -0.007712805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004909517 -0.005187765 -0.006201776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006178055 -0.004293943 0.001173800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110284 -0.000981139 0.006145781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011164786 -0.002357146 -0.013661684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001005681 0.002324652 0.000936967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006099656 0.010566884 0.001643831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010976250 -0.000407214 0.002240268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111648 0.010879100 0.003972414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008068475 -0.003517220 0.000076207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018538297 -0.001055177 -0.002207178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712934 0.000063924 -0.001258906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438683 0.000863337 -0.000609485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000635480 0.003362690 -0.004046974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336206 -0.006692657 -0.001086810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006733170 -0.000128038 0.002567696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023507 -0.002980025 0.000578464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468442 -0.004470687 0.004967583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002100070 -0.001260112 0.000538713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112775 0.004984428 0.001814560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870284 -0.001358264 0.003735780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007009005 0.004225677 0.001526370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004496103 0.004737902 -0.000814186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001520015 0.008419367 0.001024190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004838943 0.001315578 0.001447246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313815 0.004265560 0.001222428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310053 -0.001948325 -0.002278720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003081120 0.006332966 -0.003127177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004110556 0.001543080 0.003337872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012852614 0.003164190 0.002007748</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019273671</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005319146</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947905460388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915908104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010447716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915838591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915959399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915961179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915963352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915963445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947915963429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-656.947915963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.535226523337e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.561433479136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235060825908e+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=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   402653184 MDV=   237894400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894400 LenY=   237857859</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-18.795783 -18.751242 -9.963574 -9.957402 -9.956023 -9.909503 -9.906484 -9.906084 -9.902015 -9.900550 -9.899863 -9.889913 -9.889259 -9.880156 -9.877281 -0.971290 -0.919128 -0.777934 -0.727664 -0.712810 -0.671686 -0.670568 -0.645595 -0.624549 -0.570903 -0.553209 -0.537790 -0.527709 -0.502126 -0.479498 -0.460913 -0.439611 -0.427248 -0.414097 -0.399140 -0.393774 -0.384786 -0.377885 -0.364611 -0.361727 -0.348363 -0.341895 -0.338693 -0.331171 -0.323451 -0.320394 -0.314129 -0.307470 -0.293915 -0.285058 -0.278768 -0.275905 -0.273973 -0.267658 -0.219716 -0.214918 -0.193392 -0.037408 -0.024989 0.029041 0.059534 0.086274 0.089219 0.095808 0.098718 0.105983 0.116487 0.121667 0.123790 0.128560 0.132211 0.140161 0.146687 0.157574 0.162090 0.165665 0.168838 0.175663 0.180886 0.182065 0.189301 0.192573 0.193391 0.201874 0.209014 0.212171 0.217478 0.219144 0.228494 0.243014 0.248825 0.251091 0.258250 0.272682 0.277099 0.286850 0.291354 0.303574 0.312515 0.315607 0.320566 0.334188 0.338001 0.340936 0.359375 0.360843 0.369837 0.370826 0.385652 0.391883 0.395479 0.401486 0.406986 0.418048 0.424609 0.436980 0.443869 0.454122 0.464365 0.473682 0.485782 0.492053 0.507638 0.521308 0.540735 0.557272 0.576872 0.592302 0.618865 0.624453 0.654951 0.666863 0.671510 0.685813 0.739869 0.756752 0.788100 0.842890 0.859961 0.865115 0.895317 0.909791 0.917553 0.928867 0.935024 0.956779 0.981159 0.983092 0.993170 1.026945 1.043716 1.054598 1.059899 1.072914 1.078479 1.088478 1.107864 1.123152 1.128549 1.129186 1.151947 1.174294 1.180802 1.207839 1.231874 1.239351 1.255019 1.268016 1.321702 1.330454 1.378254 1.431415 1.515710 1.669421 1.802005 22.315686 22.475807 22.533328 22.563987 22.584801 22.593443 22.624998 22.633278 22.657225 22.671641 22.695300 22.718212 22.791815 41.504239 41.566084</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">29.116208 29.118774 15.955805 15.957812 15.960058 15.954423 15.955405 15.954700 15.954510 15.958311 15.955679 15.956214 15.958571 15.956957 15.957459 2.493144 2.542762 1.524739 1.395600 1.629398 1.541875 1.648477 1.411397 1.602156 1.422255 1.409267 1.578698 1.501803 1.322708 1.402373 1.376167 1.269532 1.259863 1.348217 1.162302 1.187202 1.161855 1.114430 1.099688 1.031472 1.482346 1.217219 1.269534 1.211842 1.240997 1.276218 1.377340 1.352632 1.388546 1.357218 1.538748 1.752889 1.605534 1.513339 1.200774 2.214289 1.653599 1.407357 1.584936 1.822556 1.562137 1.378188 1.150350 1.391033 1.443284 1.448296 1.165090 1.101843 1.451831 1.100200 1.151796 1.121331 1.109270 1.264248 1.443153 1.198744 1.291892 1.344009 1.257326 1.595427 1.229056 1.284729 1.111308 1.244242 1.430755 1.494676 1.154683 1.153956 1.524275 1.299548 1.028759 1.306948 1.361709 1.321118 1.315354 1.468015 1.516488 1.410275 1.564203 1.392903 1.763115 1.798006 1.423546 1.466065 1.622351 1.547390 1.825334 2.183878 2.036687 2.147007 1.736088 1.935349 1.672444 2.220306 2.190657 1.865804 2.182139 1.792702 2.371333 2.049011 2.398883 1.899926 2.095732 1.881462 1.771002 1.759491 1.813519 2.084124 3.258163 2.406517 1.903524 2.081444 2.306860 2.414118 2.459849 2.605035 2.403160 2.939042 2.907176 3.122550 2.897313 2.866574 2.888558 3.045040 2.968388 2.869888 2.826968 2.977413 2.834073 2.801511 2.920050 2.619755 2.811656 2.666529 2.751801 2.699766 2.635783 2.680512 2.894508 2.591111 2.641450 2.765533 2.776302 2.611523 2.836868 2.791831 2.899662 2.726999 2.861963 2.836097 2.736275 2.965240 3.079583 4.813363 5.445792 57.408370 57.411694 57.411023 57.407685 57.404701 57.398179 57.401476 57.377976 57.385548 57.394676 57.385877 57.398399 57.384328 105.850495 105.841286</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.535226523337D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3539.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T12:36:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C C C C C C C C C C C C C 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">-0.311213 -0.447792 -0.157397 0.375541 -0.382588 -0.739501 0.168468 -0.390386 -0.723591 -0.308152 -0.363392 -0.042986 -0.269764 -0.230227 -0.711480 0.195408 0.204443 0.195198 0.234544 0.219644 0.213800 0.239260 0.215190 0.241958 0.228138 0.223671 0.206749 0.244118 0.208325 0.228586 0.229307 0.244429 0.203683 0.227199 0.330813</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.90950 -9.90648 -9.90608 -9.90202 -9.90055 -9.89986 -9.88991 -9.88926 -9.88016 -9.87728 -0.97129 -0.91913 -0.77793 -0.72766 -0.71281 -0.67169 -0.67057 -0.64560 -0.62455 -0.57090 -0.55321 -0.53779 -0.52771 -0.50213 -0.47950 -0.46091 -0.43961 -0.42725 -0.41410 -0.39914 -0.39377 -0.38479 -0.37788 -0.36461 -0.36173 -0.34836 -0.34189 -0.33869 -0.33117 -0.32345 -0.32039 -0.31413 -0.30747 -0.29392 -0.28506 -0.27877 -0.27590 -0.27397 -0.26766 -0.21972 -0.21492 -0.19339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.03741 -0.02499 0.02904 0.05953 0.08627 0.08922 0.09581 0.09872 0.10598 0.11649 0.12167 0.12379 0.12856 0.13221 0.14016 0.14669 0.15757 0.16209 0.16567 0.16884 0.17566 0.18089 0.18207 0.18930 0.19257 0.19339 0.20187 0.20901 0.21217 0.21748 0.21914 0.22849 0.24301 0.24883 0.25109 0.25825 0.27268 0.27710 0.28685 0.29135 0.30357 0.31252 0.31561 0.32057 0.33419 0.33800 0.34094 0.35938 0.36084 0.36984 0.37083 0.38565 0.39188 0.39548 0.40149 0.40699 0.41805 0.42461 0.43698 0.44387 0.45412 0.46437 0.47368 0.48578 0.49205 0.50764 0.52131 0.54074 0.55727 0.57687 0.59230 0.61886 0.62445 0.65495 0.66686 0.67151 0.68581 0.73987 0.75675 0.78810 0.84289 0.85996 0.86511 0.89532 0.90979 0.91755 0.92887 0.93502 0.95678 0.98116 0.98309 0.99317 1.02695 1.04372 1.05460 1.05990 1.07291 1.07848 1.08848 1.10786 1.12315 1.12855 1.12919 1.15195 1.17429 1.18080 1.20784 1.23187 1.23935 1.25502 1.26802 1.32170 1.33045 1.37825 1.43141 1.51571 1.66942 1.80200 22.31569 22.47581 22.53333 22.56399 22.58480 22.59344 22.62500 22.63328 22.65722 22.67164 22.69530 22.71821 22.79182 41.50424 41.56608</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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="190">1.13230 0.85940 0.93817 0.91112 0.96308 1.17134 1.30198 0.18016 0.38924 0.46663 1.13237 0.85946 0.94562 0.92211 1.11486 1.12855 1.18886 0.35305 0.37357 0.43963 1.17430 0.81407 0.72077 0.61114 0.92702 0.84239 0.85605 0.17761 0.05186 0.01879 1.17437 0.81389 0.75078 0.43207 0.90554 0.89450 0.78825 -0.20630 -0.11403 0.20439 1.17433 0.81424 0.72620 0.62002 0.89532 0.88878 0.85984 0.16605 0.15877 0.06208 1.17427 0.81430 0.72522 0.70452 0.90399 0.91720 0.87765 0.20297 0.23391 0.16731 1.17445 0.81383 0.77100 0.35584 0.77574 0.92862 0.82623 -0.03144 0.00350 0.19195 1.17438 0.81401 0.75187 0.54327 0.92608 0.91558 0.77327 0.12749 0.11722 0.23496 1.17425 0.81435 0.72423 0.69177 0.89421 0.92450 0.88327 0.19102 0.23417 0.16050 1.17442 0.81410 0.74825 0.61593 0.76461 0.86038 0.96163 0.03186 0.11487 0.20515 1.17431 0.81410 0.74637 0.53376 0.93521 0.89667 0.80752 0.07138 0.10851 0.27225 1.17445 0.81408 0.74273 0.54829 0.89282 0.79380 0.85352 0.06559 0.08201 0.10181 1.17438 0.81415 0.75067 0.53471 0.93157 0.90184 0.78185 0.12867 0.01683 0.23648 1.17441 0.81411 0.75270 0.54462 0.90825 0.92581 0.77035 -0.01522 0.13116 0.23737 1.17422 0.81433 0.72688 0.68197 0.87999 0.91326 0.92524 0.15986 0.20092 0.20940 0.51524 0.25123 0.51425 0.28782 0.51473 0.28725 0.51050 0.26211 0.51119 0.27625 0.51204 0.28170 0.51689 0.25187 0.51103 0.27349 0.51170 0.29139 0.51019 0.25842 0.51102 0.26954 0.51244 0.28428 0.51708 0.23740 0.51482 0.28012 0.51618 0.25905 0.51613 0.25896 0.50797 0.24704 0.50862 0.29180 0.50818 0.26905 0.48281 0.16092</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 C C 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">-0.313444 -0.458082 -0.194035 0.356548 -0.365644 -0.721335 0.190281 -0.378127 -0.692256 -0.291207 -0.360087 -0.069110 -0.271145 -0.243566 -0.686072 0.233532 0.197939 0.198017 0.227392 0.212560 0.206259 0.231236 0.215479 0.196910 0.231388 0.219442 0.203278 0.245522 0.205062 0.224765 0.224908 0.244989 0.199577 0.222762 0.356265</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">-2.51667696e-01 5.75544791e-01 -3.50675637e-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">-0.6397 1.4629 -0.8913</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5949 -85.8913 -96.2019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7770 -5.6243 2.8570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3655 5.3381 -4.9725 7.7770 -5.6243 2.8570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.3975 34.3421 -43.5034 -7.5597 37.2392 -32.1052 -2.7509 6.4106 -6.6175 2.2437</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3183.9466 -1559.0305 -565.6365 -62.8758 -168.8697 -148.2945 0.0105 -81.2960 -32.0176 -805.0632 -674.2129 -364.1289 24.4990 -43.8241 -28.1870</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">-656.947916</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.988E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.413E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2717634,3.9687126,-3.6969491,5.7819733,-4.1815612,2.1240822</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2516677 0.5755448 -0.3506756</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.02747754"
                        y3="0.19013575"
                        z3="-0.15478288">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013112 -0.000011610 -0.000005259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001240 -0.000009902 0.000023630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004250 -0.000010424 0.000023023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000035 0.000022679 0.000005713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005042 0.000011255 -0.000018257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002101 0.000005473 -0.000011816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010079 -0.000008115 -0.000006913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005352 -0.000000350 0.000000731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003840 -0.000005289 0.000015567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009849 -0.000006238 0.000009982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006856 -0.000000817 -0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019091 0.000014147 -0.000022782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002626 0.000010336 -0.000000386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000860 -0.000001811 0.000006516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013634 -0.000002450 -0.000006225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004026 0.000001320 -0.000003174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005740 0.000001109 0.000001572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003983 0.000002435 0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001599 0.000000604 0.000003058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003586 0.000000532 0.000002383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001903 0.000002496 0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000273 0.000002392 0.000001786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004009 -0.000000059 -0.000005000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001501 0.000005696 -0.000002553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000886 -0.000000612 -0.000003799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004218 -0.000002924 -0.000003949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000079 0.000001000 0.000000617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002535 0.000001747 -0.000000678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001883 -0.000001951 0.000002228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001625 -0.000000532 -0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000008548 0.000002439 -0.000000474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001643 -0.000005307 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000719 -0.000005842 0.000001574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002009 -0.000004093 -0.000001210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003928 -0.000007336 -0.000007763</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.36488471"
                        y3="-0.92269331"
                        z3="0.92298504"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.10442437"
                        y3="-1.64641853"
                        z3="-0.59807009"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.34796107"
                        y3="-0.19342403"
                        z3="-0.17716916"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.51865044"
                        y3="-2.64561347"
                        z3="0.52426469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83278477"
                        y3="-1.97924734"
                        z3="-1.92695154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27011811"
                        y3="0.7147553"
                        z3="0.03650894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66022161"
                        y3="0.29882337"
                        z3="0.0190809"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68098325"
                        y3="-2.51342972"
                        z3="1.81364198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.18785981"
                        y3="1.06704251"
                        z3="0.08587384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.50222724"
                        y3="2.05987565"
                        z3="0.41492104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41717817"
                        y3="0.16258387"
                        z3="-0.06980565"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9112749"
                        y3="1.63580348"
                        z3="0.40295765"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.82627922"
                        y3="2.51691514"
                        z3="0.59735531"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.72702976"
                        y3="0.91762913"
                        z3="0.16922504"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01924183"
                        y3="-1.77103603"
                        z3="-0.76846799"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.42207657"
                        y3="-3.67519651"
                        z3="0.12404329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.59233529"
                        y3="-2.50099522"
                        z3="0.76156609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.533513"
                        y3="-1.28316464"
                        z3="-2.73096198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.58995902"
                        y3="-3.00827808"
                        z3="-2.25184808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93140879"
                        y3="-1.91371916"
                        z3="-1.81564306"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50607057"
                        y3="-0.38176732"
                        z3="-0.13545623"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01421485"
                        y3="-3.2337875"
                        z3="2.58304762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.38969943"
                        y3="-2.71174853"
                        z3="1.61220768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.76289983"
                        y3="-1.49745974"
                        z3="2.24062795"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.14480636"
                        y3="1.4761628"
                        z3="1.11557994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19953506"
                        y3="1.89693457"
                        z3="-0.64971995"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33107582"
                        y3="2.75160119"
                        z3="0.5686223"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40222886"
                        y3="-0.2666976"
                        z3="-1.09538363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9396556"
                        y3="1.98420113"
                        z3="0.5455376"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.00246419"
                        y3="3.55771187"
                        z3="0.890867"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.57465688"
                        y3="0.21723222"
                        z3="0.08683476"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.86374317"
                        y3="1.72431131"
                        z3="-0.57373006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.74325998"
                        y3="1.35394342"
                        z3="1.18368034"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.45882599"
                        y3="-1.32718499"
                        z3="0.87036029"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.02748"
                        y3="0.19014"
                        z3="-0.15478"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.36489"
                        y3="-0.92269"
                        z3="0.92299"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.10442"
                        y3="-1.64642"
                        z3="-0.59807"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.34796"
                        y3="-0.19342"
                        z3="-0.17717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.51865"
                        y3="-2.64561"
                        z3="0.52427"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.83279"
                        y3="-1.97925"
                        z3="-1.92695"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27012"
                        y3="0.71476"
                        z3="0.03651"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66022"
                        y3="0.29882"
                        z3="0.01908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68098"
                        y3="-2.51343"
                        z3="1.81364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.18786"
                        y3="1.06704"
                        z3="0.08587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.50223"
                        y3="2.05988"
                        z3="0.41492"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41718"
                        y3="0.16258"
                        z3="-0.06981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.91128"
                        y3="1.6358"
                        z3="0.40296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.82628"
                        y3="2.51692"
                        z3="0.59736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.72703"
                        y3="0.91763"
                        z3="0.16923"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01924"
                        y3="-1.77104"
                        z3="-0.76847"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.42208"
                        y3="-3.6752"
                        z3="0.12404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.59234"
                        y3="-2.5010"
                        z3="0.76157"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.53351"
                        y3="-1.28317"
                        z3="-2.73096"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.58996"
                        y3="-3.00828"
                        z3="-2.25185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.93141"
                        y3="-1.91372"
                        z3="-1.81564"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.50607"
                        y3="-0.38177"
                        z3="-0.13546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01422"
                        y3="-3.23379"
                        z3="2.58305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3897"
                        y3="-2.71175"
                        z3="1.61221"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7629"
                        y3="-1.49746"
                        z3="2.24063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.14481"
                        y3="1.47616"
                        z3="1.11558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19954"
                        y3="1.89694"
                        z3="-0.64972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33108"
                        y3="2.7516"
                        z3="0.56862"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40223"
                        y3="-0.2667"
                        z3="-1.09538"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.93966"
                        y3="1.9842"
                        z3="0.54554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.00246"
                        y3="3.55771"
                        z3="0.89087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.57466"
                        y3="0.21723"
                        z3="0.08684"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.86374"
                        y3="1.72431"
                        z3="-0.57373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.74326"
                        y3="1.35394"
                        z3="1.18368"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.45883"
                        y3="-1.32719"
                        z3="0.87036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C13H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16681.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=000220044-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220044</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 12 12 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 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</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 0 0 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">0.000132 0.000036 0.112974 0.029200</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.121445e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1015.9020549613</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="1.027478"
                                 y3="0.190136"
                                 z3="-0.154783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.364885"
                                 y3="-0.922693"
                                 z3="0.922985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.104424"
                                 y3="-1.646419"
                                 z3="-0.59807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.347961"
                                 y3="-0.193424"
                                 z3="-0.177169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.51865"
                                 y3="-2.645613"
                                 z3="0.524265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.832785"
                                 y3="-1.979247"
                                 z3="-1.926952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.270118"
                                 y3="0.714755"
                                 z3="0.036509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.660222"
                                 y3="0.298823"
                                 z3="0.019081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.680983"
                                 y3="-2.51343"
                                 z3="1.813642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.18786"
                                 y3="1.067043"
                                 z3="0.085874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.502227"
                                 y3="2.059876"
                                 z3="0.414921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.417178"
                                 y3="0.162584"
                                 z3="-0.069806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.911275"
                                 y3="1.635803"
                                 z3="0.402958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.826279"
                                 y3="2.516915"
                                 z3="0.597355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.72703"
                                 y3="0.917629"
                                 z3="0.169225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.019242"
                                 y3="-1.771036"
                                 z3="-0.768468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.422077"
                                 y3="-3.675197"
                                 z3="0.124043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.592335"
                                 y3="-2.500995"
                                 z3="0.761566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.533513"
                                 y3="-1.283165"
                                 z3="-2.730962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.589959"
                                 y3="-3.008278"
                                 z3="-2.251848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.931409"
                                 y3="-1.913719"
                                 z3="-1.815643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.506071"
                                 y3="-0.381767"
                                 z3="-0.135456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.014215"
                                 y3="-3.233787"
                                 z3="2.583048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.389699"
                                 y3="-2.711749"
                                 z3="1.612208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7629"
                                 y3="-1.49746"
                                 z3="2.240628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.144806"
                                 y3="1.476163"
                                 z3="1.11558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.199535"
                                 y3="1.896935"
                                 z3="-0.64972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.331076"
                                 y3="2.751601"
                                 z3="0.568622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.402229"
                                 y3="-0.266698"
                                 z3="-1.095384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.939656"
                                 y3="1.984201"
                                 z3="0.545538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.002464"
                                 y3="3.557712"
                                 z3="0.890867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.574657"
                                 y3="0.217232"
                                 z3="0.086835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.863743"
                                 y3="1.724311"
                                 z3="-0.57373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.74326"
                                 y3="1.353943"
                                 z3="1.18368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.458826"
                                 y3="-1.327185"
                                 z3="0.87036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.804183 0.000000 2.848586 4.776203 0.000000 2.406310 4.894189 1.532208 0.000000 3.871091 5.193876 1.558720 2.556242 0.000000 4.003487 6.021148 1.551519 2.546755 2.559529 0.000000 1.412648 4.084155 2.583389 1.425550 3.617846 3.681678 0.000000 3.693396 6.213780 2.566194 1.415221 3.198140 3.108263 2.426087 0.000000 3.755370 4.437653 2.597569 3.128996 1.543260 3.950195 3.707855 3.878995 0.000000 1.474235 2.458697 4.320855 3.762977 5.264429 5.431108 2.483586 4.909025 4.902574 0.000000 2.482033 4.910031 3.889141 2.478547 4.815257 4.854819 1.416482 2.813350 4.785760 2.886270 0.000000 2.391369 1.471800 4.898616 4.779625 5.709754 5.966451 3.729926 6.079577 5.244364 1.534114 4.381371 0.000000 4.232588 6.797537 3.878112 2.475191 4.503848 4.433983 2.821050 1.413473 4.917354 5.140545 2.446118 6.514844 0.000000 3.758130 6.235794 4.391294 2.859128 5.172202 5.156320 2.446215 2.439220 5.300512 4.298494 1.412544 5.786348 1.411157 0.000000 3.784298 2.410473 6.416303 6.185462 7.199393 7.471079 5.003025 7.414645 6.612328 2.544928 5.358192 1.530667 7.675553 6.759206 0.000000 2.306172 3.877243 1.105525 2.145691 2.164317 2.162030 2.624897 3.446640 2.767010 3.695388 4.038511 4.004497 4.619810 4.849472 5.534915 0.000000 4.584633 5.579390 2.176762 3.495564 1.108849 2.692862 4.539422 4.163755 2.180291 5.960029 5.815651 6.179363 5.522882 6.223315 7.675129 2.527914 0.000000 4.602709 6.164865 2.189244 2.784704 1.109065 2.842053 4.032301 2.897391 2.181808 6.003142 5.028942 6.625713 4.164543 5.078703 8.100059 3.081339 1.776145 0.000000 3.919948 6.121729 2.205742 2.782773 3.528879 1.104774 3.639608 3.366734 4.784745 5.225577 4.704897 5.803558 4.498895 5.060041 7.242167 2.526345 3.726297 3.847332 0.000000 4.634491 6.243373 2.196676 3.505176 2.800610 1.106086 4.565034 4.152047 4.195154 6.028690 5.829323 6.315623 5.510114 6.221058 7.821681 2.489646 2.473423 3.216016 1.791299 0.000000 4.780946 6.937257 2.211743 2.855052 2.829616 1.106191 4.173944 2.887057 4.312282 6.221545 5.163894 6.903878 4.185893 5.164725 8.402852 3.098008 3.023784 2.664933 1.785923 1.785447 0.000000 4.569520 6.973015 2.753410 2.166715 3.083841 2.925968 3.421012 1.096606 4.040308 5.879531 3.909938 6.944927 2.171235 3.429442 8.340576 3.806409 3.906028 2.476023 3.382330 3.879325 2.345238 0.000000 4.836060 5.222402 3.556316 4.119950 2.199771 4.752266 4.757050 4.665040 1.105415 5.914922 5.743324 6.181441 5.662556 6.137833 7.484831 3.789759 2.531383 2.518977 5.684479 4.874275 4.976615 4.661934 0.000000 3.456871 3.539418 2.872744 3.544474 2.197678 4.242835 3.828722 4.572047 1.107369 4.454475 4.999743 4.500732 5.591057 5.768831 5.836696 2.592256 2.534837 3.108140 4.960113 4.351770 4.839088 4.864172 1.784945 0.000000 3.433865 4.370944 2.863046 2.808656 2.198935 4.329607 3.161466 3.429539 1.105089 4.463925 4.006968 5.056373 4.220176 4.466131 6.345289 3.111676 3.107569 2.557643 5.035521 4.811334 4.618337 3.796779 1.787524 1.788266 0.000000 2.125114 2.698184 4.821266 4.081439 5.546134 6.084249 2.752452 5.067221 4.938545 1.108841 2.799719 2.179349 5.108549 4.137782 2.806319 4.333248 6.343683 6.195451 5.994982 6.737822 6.771361 6.078602 5.858029 4.567893 4.308471 0.000000 2.128813 3.432454 4.845015 4.144591 5.986475 5.737222 2.822702 5.159311 5.815226 1.109034 2.908527 2.197027 5.224624 4.259900 2.831597 4.288483 6.690548 6.655489 5.327312 6.402202 6.496695 6.165297 6.863183 5.443509 5.352761 1.815579 0.000000 2.751253 4.778076 4.771206 3.471101 5.705556 5.769845 2.189365 3.907170 5.504079 2.553121 1.093847 4.078557 3.432971 2.170273 4.779894 4.729141 6.676446 6.014426 5.535638 6.694896 6.172013 5.003740 6.456980 5.562437 4.695413 2.283752 2.388713 0.000000 2.594777 2.122625 4.739290 4.838677 5.700662 5.570431 3.966178 6.189924 5.493893 2.156137 4.789441 1.111898 6.762017 6.160451 2.181047 3.751849 6.031484 6.661467 5.298101 5.811679 6.583800 6.975623 6.468343 4.731244 5.476500 3.083349 2.515233 4.616387 0.000000 5.327433 7.870757 4.746344 3.461393 5.224644 5.124552 3.916135 2.180506 5.696992 6.212803 3.440742 7.603943 1.095115 2.180099 8.740174 5.585523 6.208434 4.688169 5.215425 6.186379 4.667496 2.499911 6.319577 6.475573 5.008700 6.132188 6.255072 4.339192 7.852544 0.000000 4.649140 6.991673 5.486929 3.954756 6.232954 6.215047 3.437056 3.437007 6.281448 4.940674 2.172728 6.467017 2.181221 1.095650 7.264771 5.923016 7.296564 6.088727 6.063963 7.291025 6.174520 4.339777 7.068562 6.748994 5.377094 4.645771 4.773718 2.489792 6.912453 2.519504 0.000000 4.553674 2.623293 6.967956 6.939811 7.661738 7.984363 5.866128 8.235562 7.040697 3.491787 6.358577 2.163848 8.609490 7.766790 1.102640 5.998038 8.006664 8.633874 7.792128 8.197870 8.972933 9.103177 7.845626 6.147315 6.909676 3.795669 3.841271 5.843825 2.520173 9.687866 8.319738 0.000000 4.152847 3.390186 6.854300 6.513082 7.812603 7.771167 5.267649 7.680722 7.375770 2.833272 5.466596 2.187574 7.836623 6.837840 1.105173 6.008237 8.315835 8.673484 7.390768 8.177026 8.691490 8.641842 8.312543 6.668885 7.068206 3.210602 2.670876 4.785955 2.524334 8.878071 7.256115 1.792493 0.000000 4.117398 2.674126 6.809715 6.430337 7.459410 8.001909 5.182521 7.568429 6.691475 2.795990 5.348314 2.179233 7.699408 6.697397 1.104424 6.021445 8.026609 8.297571 7.853448 8.422677 8.864203 8.532542 7.493598 5.972184 6.290106 2.602218 3.182253 4.668952 3.101447 8.729117 7.102614 1.785050 1.800050 0.000000 2.324207 0.993643 3.867163 4.107841 4.204563 5.164113 3.508841 5.438127 3.486454 2.534002 4.521885 2.005433 6.151077 5.763138 3.267343 3.003928 4.596907 5.186896 5.376823 5.382092 6.050890 6.122538 4.316300 2.597815 3.505160 2.831519 3.573909 4.610299 2.424622 7.211890 6.615569 3.564763 4.144955 3.536277 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20O2</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="-0.921257"
                                 y3="0.142202"
                                 z3="0.356121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.113881"
                                 y3="-1.298639"
                                 z3="-0.633736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.493284"
                                 y3="-1.345156"
                                 z3="0.624823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.482274"
                                 y3="0.138044"
                                 z3="0.240559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.99361"
                                 y3="-2.238299"
                                 z3="-0.550582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.339585"
                                 y3="-1.591646"
                                 z3="1.901627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.265311"
                                 y3="0.869679"
                                 z3="0.114446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.688077"
                                 y3="0.836003"
                                 z3="-0.00792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.073143"
                                 y3="-2.208111"
                                 z3="-1.78892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.216265"
                                 y3="0.830605"
                                 z3="0.206381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.262321"
                                 y3="2.243535"
                                 z3="-0.230421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.278191"
                                 y3="-0.260168"
                                 z3="0.396203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.704726"
                                 y3="2.204948"
                                 z3="-0.359512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.486044"
                                 y3="2.908258"
                                 z3="-0.466911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.701449"
                                 y3="0.284301"
                                 z3="0.251876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.452466"
                                 y3="-1.643719"
                                 z3="0.847852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.082187"
                                 y3="-3.279815"
                                 z3="-0.18052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.016136"
                                 y3="-1.920149"
                                 z3="-0.839108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.98175"
                                 y3="-0.971682"
                                 z3="2.743129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.27955"
                                 y3="-2.65384"
                                 z3="2.204228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.406275"
                                 y3="-1.350755"
                                 z3="1.734887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.63733"
                                 y3="0.293871"
                                 z3="0.0790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.47024"
                                 y3="-2.847534"
                                 z3="-2.598485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.059916"
                                 y3="-2.577909"
                                 z3="-1.538146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.970709"
                                 y3="-1.181685"
                                 z3="-2.185377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.296701"
                                 y3="1.266781"
                                 z3="-0.809891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.315342"
                                 y3="1.62976"
                                 z3="0.968937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.676253"
                                 y3="2.798619"
                                 z3="-0.316795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.137647"
                                 y3="-0.706988"
                                 z3="1.404626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.656159"
                                 y3="2.714759"
                                 z3="-0.544295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.480326"
                                 y3="3.970767"
                                 z3="-0.734287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.42309"
                                 y3="-0.542957"
                                 z3="0.355287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.919771"
                                 y3="1.04062"
                                 z3="1.027585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.843718"
                                 y3="0.737584"
                                 z3="-0.745143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.154237"
                                 y3="-1.556191"
                                 z3="-0.642457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C13H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,15,5,13,14,8,11,10,3,12,4,7,2,1/CRV:5.3,6.3,7.3,8.3,12.3,13.3/rA:35OOCC3CCC3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s1;s7;s2s10;s8;s11s13;s12;s3;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7498348 0.3825939 0.2964514</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= 8515 NPrTT= 42570 LenC2= 7907 LenP2D= 25940.</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= 190 RedAO= T EigKep= 6.34D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 188 188 188 188 188 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">-656.615820783615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.702591601724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086770818109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.920481176748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217889575023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.934195396358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013714219610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.946445114147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012249717790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947827448595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001382334447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947870162183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042713589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947877052866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006890682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983242103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106189237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983328825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983543976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983645923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983657031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983657242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983657294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-656.947983657311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-656.947983657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.535223938710e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.561432980639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.235060548149e+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=168242945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129520 IEndB=      129520 NGot=   402653184 MDV=   237894080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894080 LenY=   237857539</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=  18145 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= 402652640 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=168123607.</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= 18145 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= 7.58D-15 1.00D-09 XBig12= 2.50D+02 9.46D+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= 7.58D-15 1.00D-09 XBig12= 7.11D+01 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.13D-01 4.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 4.82D-05 5.99D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 4.99D-09 5.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.17D-13 3.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 3.30D-16 1.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 476 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 147.30 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">176.933 1.327 158.908 -2.501 -8.520 106.066</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">295.130 4.940 280.742 -9.459 -25.421 166.338</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">PT2030.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T12:45:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.79578 -18.75124 -9.96359 -9.95740 -9.95602 -9.90952 -9.90649 -9.90610 -9.90202 -9.90056 -9.89987 -9.88991 -9.88926 -9.88016 -9.87728 -0.97129 -0.91913 -0.77794 -0.72767 -0.71281 -0.67169 -0.67057 -0.64560 -0.62455 -0.57091 -0.55321 -0.53779 -0.52771 -0.50213 -0.47950 -0.46091 -0.43962 -0.42725 -0.41410 -0.39914 -0.39377 -0.38479 -0.37789 -0.36461 -0.36173 -0.34836 -0.34189 -0.33870 -0.33117 -0.32345 -0.32039 -0.31413 -0.30747 -0.29391 -0.28506 -0.27877 -0.27590 -0.27397 -0.26766 -0.21972 -0.21492 -0.19340</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.03741 -0.02500 0.02904 0.05953 0.08628 0.08922 0.09581 0.09872 0.10598 0.11649 0.12167 0.12379 0.12856 0.13221 0.14016 0.14668 0.15758 0.16209 0.16567 0.16884 0.17566 0.18089 0.18206 0.18930 0.19258 0.19339 0.20187 0.20902 0.21217 0.21747 0.21914 0.22850 0.24301 0.24882 0.25108 0.25825 0.27268 0.27710 0.28685 0.29135 0.30357 0.31253 0.31563 0.32056 0.33419 0.33799 0.34094 0.35939 0.36082 0.36985 0.37083 0.38567 0.39189 0.39549 0.40150 0.40705 0.41803 0.42463 0.43695 0.44387 0.45412 0.46438 0.47369 0.48579 0.49203 0.50765 0.52132 0.54073 0.55729 0.57678 0.59230 0.61886 0.62446 0.65490 0.66685 0.67152 0.68582 0.73985 0.75676 0.78806 0.84287 0.85995 0.86511 0.89531 0.90980 0.91754 0.92887 0.93502 0.95677 0.98115 0.98309 0.99316 1.02692 1.04370 1.05460 1.05988 1.07291 1.07847 1.08848 1.10785 1.12315 1.12854 1.12920 1.15194 1.17432 1.18080 1.20785 1.23188 1.23934 1.25500 1.26802 1.32170 1.33047 1.37825 1.43142 1.51572 1.66941 1.80202 22.31567 22.47580 22.53332 22.56398 22.58479 22.59344 22.62499 22.63327 22.65722 22.67163 22.69529 22.71820 22.79180 41.50424 41.56609</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 C C 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">-0.313474 -0.458096 -0.193968 0.356072 -0.365697 -0.721286 0.190100 -0.377747 -0.692272 -0.291077 -0.359919 -0.069167 -0.271168 -0.243517 -0.686043 0.233505 0.197958 0.198044 0.227399 0.212564 0.206254 0.231184 0.215490 0.196918 0.231392 0.219439 0.203286 0.245557 0.205046 0.224774 0.224875 0.244976 0.199582 0.222759 0.356258</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.313474 -0.101837 0.039537 0.356072 0.030305 -0.075069 0.190100 -0.146562 -0.048472 0.131648 -0.114363 0.135879 -0.046395 -0.018642 -0.018727</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.78437197e-01 5.99161485e-01 3.56173988e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76933032e+02 1.32684604e+00 1.58908066e+02 -2.50074976e+00 -8.52000330e+00 1.06065843e+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">-2.4314 -0.0007 -0.0005 0.0002 7.4650 10.8158 27.3045 43.6213 51.5724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a8 a13" order="S"/>
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                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O2/c1-4-10(2)12-7-5-6-8-13(12)15-9-11(3)14/h5-8,10-11,14H,4,9H2,1-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
