<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5152"
                        y3="-1.3744"
                        z3="-0.0290"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.0585"
                        y3="0.9008"
                        z3="0.0408"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1894"
                        y3="-1.2342"
                        z3="0.0456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.3788"
                        y3="0.5349"
                        z3="-0.0591"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.6014"
                        y3="-0.3864"
                        z3="-0.0411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0770"
                        y3="-0.2714"
                        z3="-0.1027"/>
                  <atom elementType="C" id="a7" x3="4.9004" y3="0.4191" z3="0.0339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1624"
                        y3="0.6219"
                        z3="-0.0868"/>
                  <atom elementType="C"
                        id="a9"
                        x3="6.1543"
                        y3="-0.4564"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4770"
                        y3="-0.1459"
                        z3="-0.0552"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.4507"
                        y3="0.3391"
                        z3="0.0879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7298"
                        y3="0.7107"
                        z3="-0.0511"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.0483"
                        y3="-0.0201"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.3822"
                        y3="0.3623"
                        z3="0.1230"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4285"
                        y3="1.1991"
                        z3="-0.9303"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.3845"
                        y3="1.1706"
                        z3="0.8345"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5415"
                        y3="-1.0618"
                        z3="0.8208"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6075"
                        y3="-1.0109"
                        z3="-0.9425"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0620"
                        y3="-0.9004"
                        z3="-1.0017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0435"
                        y3="-0.9540"
                        z3="0.7558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8796"
                        y3="1.0632"
                        z3="0.9218"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9614"
                        y3="1.0833"
                        z3="-0.8372"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1375"
                        y3="1.2683"
                        z3="0.7979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1669"
                        y3="1.2582"
                        z3="-0.9790"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.1209"
                        y3="-1.0868"
                        z3="0.9811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.1599"
                        y3="-1.1324"
                        z3="-0.7789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.3113"
                        y3="-0.3359"
                        z3="0.1262"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.4984"
                        y3="1.0029"
                        z3="0.9569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.5361"
                        y3="0.9501"
                        z3="-0.8163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.7202"
                        y3="1.3093"
                        z3="-0.9684"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.6717"
                        y3="1.3679"
                        z3="0.8237"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.0881"
                        y3="1.1969"
                        z3="0.1403"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.4992"
                        y3="-0.2158"
                        z3="1.0445"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.5935"
                        y3="-0.2583"
                        z3="-0.7530"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/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-9934.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=000089669.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 13 14 13 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 13 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2294 1.3673 1.4314 1.2228 1.531 1.5319 1.0966 1.0967 1.5303 1.0966 1.0966 1.5279 1.0973 1.0973 1.5301 1.0971 1.0971 1.5227 1.096 1.0959 1.521 1.0965 1.0966 1.5177 1.0944 1.0946 1.0946 1.5087 1.0954 1.0957 1.0932 1.0941 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 1 1 8 9 9 9 27 27 28 10 10 10 13 13 30 2 2 3 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 12 27 28 29 28 29 29 13 30 31 30 31 31 3 12 12 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.5416 111.2369 109.7322 109.5786 109.5537 109.4334 107.2178 111.2043 109.6481 109.7233 109.3916 109.5918 107.1939 112.4156 109.6727 109.3353 109.4259 109.3173 106.4979 113.3317 109.4261 109.0832 108.9465 109.0919 106.7505 113.9371 109.561 109.5326 107.4729 107.8258 108.3513 113.5331 109.3305 109.3217 108.9539 108.6523 106.8308 122.0824 122.5689 115.348 110.3491 110.8607 110.8906 108.1792 108.1696 108.2945 116.6232 107.3944 107.273 107.8186 107.7466 109.8985 125.6469 108.6845 125.6597 108.1087 110.2451 110.2424 108.7235 108.7226 110.7304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 14 13 13 13 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 7 25 25 25 26 26 26 1 1 1 8 8 8 10 10 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 12 32 33 34 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 13 30 31 13 30 31 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-0.0023 -178.9647 -179.9966 61.2801 -61.276 -178.7361 -57.6273 59.853 59.8735 -179.0177 -61.5373 -57.6001 63.5088 -179.0109 178.5927 -59.4328 56.9942 -59.9128 62.0618 178.4888 57.3716 179.3462 -64.2268 178.7794 56.9724 -59.4753 57.5203 -64.2867 179.2656 -59.733 178.46 62.0123 -176.9532 -56.5314 62.192 60.9323 -178.646 -59.9226 -55.3445 65.0773 -176.1993 177.0715 -61.044 55.5813 -60.8539 61.0306 177.6559 55.331 177.2155 -66.1592 0.8205 -179.4833 -120.7651 58.9311 122.6234 -57.6805 179.9197 60.0892 -60.2425 57.8259 -62.0046 177.6637 -58.2169 -178.0474 61.621 0.9496 -120.097 121.8088 -178.7449 60.2085 -57.8857 178.4119 -0.5504 -60.7661 120.2716 57.804 -121.1583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7750 NPrTT= 38580 LenC2= 6251 LenP2D= 20106.</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= 180 RedAO= T EigKep= 1.61D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 27 out of a maximum of 181</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="96">0.00133 0.00244 0.00345 0.00351 0.00363 0.00372 0.00425 0.00486 0.00530 0.01277 0.02227 0.03145 0.03463 0.03469 0.03519 0.03543 0.03562 0.03748 0.04086 0.04763 0.04809 0.04816 0.04836 0.04875 0.05186 0.05324 0.05538 0.05604 0.06497 0.08312 0.08392 0.08443 0.08463 0.08466 0.09525 0.09778 0.10122 0.10797 0.12165 0.12237 0.12278 0.12299 0.12306 0.13215 0.13742 0.15174 0.16016 0.16024 0.16056 0.16149 0.16263 0.19845 0.20628 0.21645 0.21905 0.21914 0.22050 0.22070 0.22586 0.24254 0.25392 0.25968 0.28150 0.29210 0.29356 0.29398 0.29566 0.29826 0.30425 0.31178 0.31310 0.33216 0.33982 0.33984 0.34007 0.34021 0.34052 0.34058 0.34062 0.34064 0.34107 0.34134 0.34157 0.34199 0.34264 0.34287 0.34308 0.34344 0.34354 0.34382 0.34802 0.35524 0.38527 0.44446 0.85199 0.92589</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.44122432D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00207496 0.00000225 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.37383 2.63138 2.80778 2.36987 2.92045 2.91846 2.09886 2.09793 2.91972 2.09779 2.09783 2.90926 2.09160 2.09309 2.92147 2.09829 2.09839 2.87591 2.09740 2.10288 2.91767 2.09611 2.09612 2.93258 2.08935 2.09107 2.09118 2.87825 2.07761 2.09025 2.07574 2.08402 2.08371 2.01811 1.97084 1.90514 1.90555 1.91213 1.91210 1.85444 1.97846 1.90544 1.90706 1.90726 1.90781 1.85366 1.96151 1.92095 1.91543 1.91006 1.90442 1.84795 1.97746 1.90858 1.90956 1.90512 1.90522 1.85381 1.99643 1.95039 1.92603 1.88197 1.87058 1.82918 1.97224 1.90438 1.90509 1.91213 1.91205 1.85419 2.15766 2.09380 2.03171 1.94701 1.93698 1.93713 1.88129 1.88110 1.87751 1.94356 1.90624 1.89778 1.91824 1.87477 1.92304 2.15139 1.93135 2.20036 1.82632 1.92353 1.92139 1.94279 1.94172 1.90709 -0.00510 3.12334 3.14078 1.05045 -1.05442 -3.14027 -1.00980 1.01056 1.01159 -3.14113 -1.12077 -1.00869 1.12178 -3.14105 3.12142 -1.02813 0.99892 -1.03437 1.09926 3.12631 0.99352 3.12716 -1.12898 3.13555 1.00622 -1.01747 1.00609 -1.12323 3.13626 -1.01570 3.13816 1.11447 3.10929 -1.02934 0.99864 0.96950 3.11406 -1.14115 -1.04513 1.09943 3.12740 -3.13957 -1.00784 1.01148 -1.00831 1.12341 -3.14045 1.01103 -3.14043 -1.12111 -0.14930 2.99832 -2.33048 0.81714 1.99174 -1.14383 -3.14047 1.04448 -1.04238 1.01533 -1.08289 3.11342 -1.01224 -3.11046 1.08585 1.86298 -0.25878 -2.35786 -1.28440 2.87703 0.77794 -2.05562 1.07237 0.05915 -3.09605 2.15142 -1.00378</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00011 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00006 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00001 -0.00027 0.00007 0.00014 0.00000 0.00003 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00011 0.00003 0.00002 0.00002 0.00008 0.00012 -0.00007 0.00002 0.00000 -0.00001 0.00008 0.00006 -0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00004 -0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00007 -0.00014 0.00010 -0.00007 0.00001 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00015 -0.00001 -0.00013 -0.00002 -0.00004 0.00007 0.00001 -0.00001 -0.00001 0.00001 -0.00021 0.00051 -0.00021 0.00019 -0.00028 0.00007 -0.00008 0.00002 -0.00005 -0.00005 -0.00006 0.00007 0.00006 0.00003 0.00018 0.00015 0.00004 0.00001 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00004 -0.00015 -0.00017 -0.00016 -0.00019 -0.00021 -0.00020 -0.00019 -0.00022 -0.00020 0.00021 0.00005 0.00000 0.00022 0.00006 0.00001 0.00022 0.00006 0.00000 0.00005 0.00000 0.00002 0.00006 0.00001 0.00003 0.00005 0.00000 0.00002 0.00139 0.00133 0.00148 0.00142 0.00158 0.00152 -0.00015 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00136 -0.00096 -0.00080 -0.00130 -0.00090 -0.00074 -0.00119 -0.00122 -0.00159 -0.00162 -0.00194 -0.00196</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00007 -0.00002 0.00006 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00008 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00015 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00008 -0.00010 0.00003 0.00012 -0.00010 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00010 -0.00003 0.00020 -0.00010 0.00009 -0.00006 0.00002 0.00002 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00011 0.00008 -0.00003 -0.00003 -0.00013 0.00016 -0.00004 -0.00008 0.00003 0.00001 0.00002 0.00006 -0.00030 -0.00022 0.00017 0.00022 0.00018 0.00015 0.00015 0.00014 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 -0.00031 -0.00016 -0.00026 -0.00024 -0.00009 -0.00019 -0.00022 -0.00007 -0.00017 -0.00017 -0.00014 -0.00014 -0.00014 -0.00011 -0.00012 -0.00013 -0.00010 -0.00011 0.00060 0.00037 0.00041 0.00058 0.00035 0.00039 0.00063 0.00039 0.00043 -0.00018 -0.00014 -0.00017 -0.00021 -0.00017 -0.00020 -0.00019 -0.00015 -0.00019 0.00081 0.00035 0.00100 0.00054 0.00107 0.00060 -0.00012 -0.00012 -0.00014 -0.00016 -0.00017 -0.00019 -0.00017 -0.00017 -0.00019 0.00025 0.00035 0.00034 0.00070 0.00080 0.00079 -0.00164 -0.00155 -0.00163 -0.00154 -0.00168 -0.00159</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00008 -0.00028 0.00013 0.00007 0.00000 0.00003 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00003 0.00011 0.00005 -0.00004 0.00000 0.00003 0.00002 -0.00006 0.00002 0.00003 0.00001 0.00024 0.00012 -0.00008 0.00001 -0.00001 0.00000 0.00008 -0.00001 0.00002 0.00001 0.00004 -0.00008 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00009 -0.00002 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00027 -0.00024 0.00018 -0.00013 0.00002 0.00004 -0.00003 -0.00004 0.00002 -0.00002 0.00013 -0.00001 -0.00012 -0.00003 0.00001 0.00007 -0.00001 -0.00002 -0.00002 0.00000 -0.00013 0.00051 -0.00033 0.00027 -0.00031 0.00003 -0.00021 0.00018 -0.00009 -0.00013 -0.00003 0.00008 0.00007 0.00009 -0.00012 -0.00007 0.00021 0.00024 0.00023 0.00017 0.00018 0.00017 0.00011 0.00012 0.00011 0.00008 0.00009 0.00008 -0.00025 -0.00016 -0.00026 -0.00020 -0.00011 -0.00020 -0.00021 -0.00012 -0.00021 -0.00032 -0.00031 -0.00030 -0.00033 -0.00032 -0.00032 -0.00033 -0.00032 -0.00031 0.00082 0.00042 0.00041 0.00081 0.00041 0.00040 0.00084 0.00045 0.00044 -0.00012 -0.00014 -0.00015 -0.00014 -0.00016 -0.00017 -0.00014 -0.00015 -0.00017 0.00220 0.00168 0.00248 0.00196 0.00265 0.00213 -0.00027 -0.00025 -0.00027 -0.00030 -0.00028 -0.00030 -0.00027 -0.00025 -0.00027 -0.00111 -0.00061 -0.00046 -0.00060 -0.00010 0.00004 -0.00283 -0.00277 -0.00322 -0.00316 -0.00361 -0.00356</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.37375 2.63110 2.80791 2.36994 2.92045 2.91849 2.09889 2.09794 2.91973 2.09781 2.09785 2.90922 2.09166 2.09308 2.92145 2.09831 2.09842 2.87602 2.09745 2.10283 2.91767 2.09614 2.09614 2.93252 2.08937 2.09110 2.09119 2.87849 2.07773 2.09018 2.07575 2.08402 2.08371 2.01819 1.97083 1.90516 1.90556 1.91217 1.91202 1.85445 1.97844 1.90545 1.90705 1.90727 1.90782 1.85365 1.96153 1.92089 1.91545 1.91015 1.90441 1.84789 1.97744 1.90857 1.90958 1.90513 1.90524 1.85380 1.99638 1.95035 1.92630 1.88174 1.87076 1.82905 1.97227 1.90442 1.90507 1.91209 1.91207 1.85418 2.15780 2.09379 2.03159 1.94698 1.93699 1.93720 1.88128 1.88108 1.87749 1.94356 1.90611 1.89829 1.91791 1.87504 1.92273 2.15142 1.93114 2.20054 1.82622 1.92340 1.92136 1.94286 1.94179 1.90718 -0.00522 3.12327 3.14099 1.05068 -1.05419 -3.14010 -1.00963 1.01073 1.01170 -3.14101 -1.12065 -1.00861 1.12186 -3.14097 3.12117 -1.02829 0.99867 -1.03457 1.09916 3.12611 0.99332 3.12704 -1.12919 3.13523 1.00591 -1.01777 1.00576 -1.12356 3.13594 -1.01603 3.13784 1.11415 3.11010 -1.02891 0.99905 0.97031 3.11448 -1.14075 -1.04429 1.09988 3.12784 -3.13969 -1.00798 1.01133 -1.00845 1.12326 -3.14062 1.01089 -3.14058 -1.12128 -0.14710 2.99999 -2.32800 0.81910 1.99439 -1.14171 -3.14074 1.04424 -1.04265 1.01503 -1.08317 3.11312 -1.01251 -3.11071 1.08558 1.86187 -0.25939 -2.35832 -1.28501 2.87692 0.77799 -2.05845 1.06960 0.05593 -3.09921 2.14781 -1.00734</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">0.000105 0.000016 0.009980 0.002075</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">-1.701650e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 13 14 13 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 13 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2562 1.3925 1.4858 1.2541 1.5454 1.5444 1.1107 1.1102 1.5451 1.1101 1.1101 1.5395 1.1068 1.1076 1.546 1.1104 1.1104 1.5219 1.1099 1.1128 1.544 1.1092 1.1092 1.5519 1.1056 1.1065 1.1066 1.5231 1.0994 1.1061 1.0984 1.1028 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 1 1 8 9 9 9 27 27 28 10 10 10 13 13 30 2 2 3 2 2 2 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 12 27 28 29 28 29 29 13 30 31 30 31 31 3 12 12 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.6294 112.9207 109.1563 109.18 109.5571 109.5553 106.2513 113.3575 109.1736 109.2663 109.278 109.3094 106.2071 112.3864 110.0622 109.746 109.4382 109.1154 105.8799 113.3003 109.3536 109.41 109.1554 109.161 106.2154 114.387 111.7493 110.3534 107.8292 107.1761 104.8042 113.0013 109.1129 109.1538 109.5568 109.5524 106.2374 123.625 119.9659 116.4082 111.5557 110.9805 110.9894 107.7899 107.779 107.5734 111.3577 109.2197 108.735 109.907 107.4162 110.1822 123.2654 110.6584 126.0714 104.6402 110.2102 110.0874 111.3134 111.2522 109.2683</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 14 13 13 13 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 7 25 25 25 26 26 26 1 1 1 8 8 8 10 10 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 12 32 33 34 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 12 1 12 1 12 27 28 29 27 28 29 27 28 29 13 30 31 13 30 31 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-0.2921 178.9542 179.9536 60.1863 -60.4139 -179.9244 -57.8575 57.9007 57.9597 -179.9733 -64.2152 -57.7939 64.2731 -179.9688 178.8444 -58.9074 57.2339 -59.265 62.9831 179.1245 56.9247 179.1729 -64.6857 179.6537 57.6524 -58.2967 57.6449 -64.3564 179.6945 -58.1954 179.8033 63.8542 178.149 -58.9766 57.2177 55.5481 178.4225 -65.3832 -59.8817 62.9928 179.1871 -179.8838 -57.745 57.9535 -57.772 64.3669 -179.9346 57.9278 -179.9334 -64.2348 -8.5543 171.7908 -133.5265 46.8186 114.1182 -65.5368 -179.9359 59.8446 -59.7242 58.1743 -62.0452 178.386 -57.9969 -178.2164 62.2148 106.741 -14.8269 -135.0954 -73.5907 164.8414 44.5729 -117.7783 61.442 3.3889 -177.3908 123.2673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.5152"
                                 y3="-1.3744"
                                 z3="-0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.0585"
                                 y3="0.9008"
                                 z3="0.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1894"
                                 y3="-1.2342"
                                 z3="0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.3788"
                                 y3="0.5349"
                                 z3="-0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.6014"
                                 y3="-0.3864"
                                 z3="-0.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0770"
                                 y3="-0.2714"
                                 z3="-0.1027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.9004" y3="0.4191" z3="0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1624"
                                 y3="0.6219"
                                 z3="-0.0868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.1543"
                                 y3="-0.4564"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4770"
                                 y3="-0.1459"
                                 z3="-0.0552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.4507"
                                 y3="0.3391"
                                 z3="0.0879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7298"
                                 y3="0.7107"
                                 z3="-0.0511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.0483"
                                 y3="-0.0201"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.3822"
                                 y3="0.3623"
                                 z3="0.1230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.4285"
                                 y3="1.1991"
                                 z3="-0.9303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.3845"
                                 y3="1.1706"
                                 z3="0.8345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5415"
                                 y3="-1.0618"
                                 z3="0.8208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.6075"
                                 y3="-1.0109"
                                 z3="-0.9425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.0620"
                                 y3="-0.9004"
                                 z3="-1.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0435"
                                 y3="-0.9540"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.8796"
                                 y3="1.0632"
                                 z3="0.9218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9614"
                                 y3="1.0833"
                                 z3="-0.8372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1375"
                                 y3="1.2683"
                                 z3="0.7979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1669"
                                 y3="1.2582"
                                 z3="-0.9790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.1209"
                                 y3="-1.0868"
                                 z3="0.9811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.1599"
                                 y3="-1.1324"
                                 z3="-0.7789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.3113"
                                 y3="-0.3359"
                                 z3="0.1262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.4984"
                                 y3="1.0029"
                                 z3="0.9569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.5361"
                                 y3="0.9501"
                                 z3="-0.8163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.7202"
                                 y3="1.3093"
                                 z3="-0.9684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.6717"
                                 y3="1.3679"
                                 z3="0.8237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.0881"
                                 y3="1.1969"
                                 z3="0.1403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.4992"
                                 y3="-0.2158"
                                 z3="1.0445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.5935"
                                 y3="-0.2583"
                                 z3="-0.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.211458 0.000000 2.678912 2.305121 0.000000 4.337000 7.446965 6.803082 0.000000 5.211131 8.755425 7.837273 1.530970 0.000000 2.818074 6.248120 5.355740 1.531896 2.527769 0.000000 6.661871 9.970545 9.238939 2.525970 1.530312 3.887652 0.000000 2.412182 4.905697 4.436143 2.542840 3.896787 1.527858 5.068298 0.000000 7.725078 11.294724 10.372975 3.906110 2.556946 5.084117 1.530139 6.410365 0.000000 1.229373 3.732551 2.924324 3.915443 5.084111 2.557523 6.402999 1.522724 7.638892 0.000000 9.128916 12.521893 11.746020 5.077806 3.919197 6.405708 2.552126 7.620354 1.521014 8.942009 0.000000 2.413169 2.338253 2.433602 5.111630 6.425560 3.931782 7.636243 2.569183 8.961459 1.517659 10.188228 0.000000 2.872665 1.367311 1.222805 6.451383 7.658632 5.132684 8.959505 3.939753 10.212200 2.575188 11.504876 1.508703 0.000000 5.169808 1.431405 2.713517 8.764592 10.012979 7.489471 11.283095 6.228749 12.563263 4.934674 13.832964 3.673108 2.367742 0.000000 4.794582 7.555606 7.118281 1.096641 2.163373 2.161908 2.765569 2.785214 4.201438 4.222293 5.196039 5.255434 6.657222 8.912806 0.000000 4.736066 7.490060 7.044259 1.096662 2.161428 2.160385 2.745080 2.763434 4.173850 4.175634 5.187985 5.210745 6.593884 8.832588 1.765578 0.000000 5.137129 8.855518 7.771581 2.162301 1.096643 2.747971 2.158445 4.168628 2.781253 5.176059 4.216813 6.575041 7.703792 10.049617 3.068679 2.514448 0.000000 5.216193 8.928663 7.862433 2.163238 1.096613 2.766867 2.160983 4.196475 2.801498 5.233323 4.201715 6.627207 7.778127 10.139777 2.504853 3.067964 1.765269 0.000000 2.795135 6.464646 5.365208 2.163918 2.763241 1.097300 4.188897 2.157219 5.225752 2.812766 6.598415 4.228124 5.283240 7.633838 2.506057 3.067520 3.081473 2.548585 0.000000 2.709168 6.417625 5.288302 2.159609 2.738626 1.097309 4.157189 2.155836 5.178661 2.768333 6.570419 4.202393 5.230254 7.567966 3.065452 2.513643 2.501170 3.075964 1.758414 0.000000 6.909369 9.978395 9.396411 2.737748 2.159239 4.158188 1.097116 5.160793 2.152932 6.543914 2.798261 7.679437 9.039537 11.311829 3.075164 2.498936 2.513233 3.065248 4.704216 4.337317 0.000000 6.974226 10.059950 9.480890 2.752454 2.154853 4.178907 1.097132 5.198973 2.154813 6.601170 2.757945 7.740242 9.116419 11.406975 2.537254 3.072884 3.060479 2.495958 4.378064 4.694484 1.761016 0.000000 3.092844 4.992444 4.821447 2.757551 4.173886 2.157954 5.165779 1.095969 6.562795 2.126500 7.677779 2.784194 4.192363 6.346070 3.094482 2.524157 4.354874 4.716860 3.062780 2.516973 5.022819 5.357850 0.000000 3.106605 5.009539 4.841732 2.801779 4.217161 2.157514 5.235225 1.095864 6.635394 2.131024 7.746667 2.780146 4.204337 6.375500 2.596530 3.131469 4.730107 4.404117 2.484002 3.060789 5.396131 5.133241 1.777172 0.000000 7.707985 11.393582 10.353703 4.208948 2.807727 5.223067 2.157439 6.598479 1.096545 7.725755 2.144613 9.090178 10.271051 12.616011 4.744745 4.367841 2.584497 3.165940 5.436792 5.084131 2.483313 3.059410 6.689367 6.991241 0.000000 7.715444 11.430587 10.382590 4.194606 2.765282 5.199465 2.157345 6.597579 1.096571 7.734285 2.140752 9.107880 10.298841 12.663010 4.402517 4.707495 3.069209 2.560522 5.108038 5.344593 3.058138 2.519748 6.921481 6.766344 1.761023 0.000000 9.882443 13.427147 12.533194 5.998932 4.713141 7.238208 3.494679 8.530319 2.160766 9.791824 1.094406 11.092010 12.364185 14.710079 6.170879 6.156151 4.874463 4.870675 7.358204 7.321158 3.790386 3.763522 8.625941 8.697270 2.468311 2.466200 0.000000 9.373822 12.590687 11.934813 5.240380 4.255910 6.631815 2.818218 7.740951 2.167312 9.105048 1.094562 10.281903 11.630579 13.920374 5.413308 5.118113 4.465262 4.775166 6.991846 6.748010 2.619729 3.108316 7.642165 7.910102 2.502986 3.060080 1.772923 0.000000 9.378122 12.623827 11.958319 5.229100 4.227178 6.612205 2.819879 7.739948 2.167730 9.111337 1.094619 10.297162 11.654251 13.962337 5.114936 5.414124 4.762842 4.392647 6.735926 6.946290 3.176598 2.578228 7.847995 7.710876 3.063070 2.496424 1.772861 1.774386 0.000000 3.088162 2.579342 3.107433 5.237015 6.610439 4.203187 7.737610 2.791429 9.109503 2.120634 10.271527 1.095378 2.118358 3.936776 5.150020 5.415501 6.930529 6.739717 4.380516 4.718138 7.835201 7.686044 3.129191 2.553833 9.365196 9.211622 11.207088 10.402906 10.263715 0.000000 3.095933 2.554981 3.111234 5.194302 6.570938 4.195030 7.672073 2.771662 9.042829 2.119284 10.201118 1.095702 2.117662 3.907688 5.396022 5.060060 6.671380 6.943090 4.734742 4.381614 7.558082 7.816892 2.536288 3.088007 9.130178 9.317563 11.136235 10.177519 10.347142 1.793714 0.000000 6.139826 2.053497 3.784399 9.492113 10.807643 8.299627 12.014176 6.953238 13.345324 5.772848 14.564178 4.389511 3.276978 1.093230 9.576631 9.498040 10.888214 10.974639 8.492759 8.433749 11.993934 12.089618 6.982004 7.011391 13.431303 13.482584 15.475503 14.610628 14.657531 4.507815 4.472233 0.000000 5.228290 2.080823 2.714796 8.977771 10.160204 7.662765 11.461906 6.491272 12.692145 5.141665 13.993667 4.033252 2.667665 1.094098 9.252330 8.993683 10.078761 10.330815 7.863037 7.584234 11.451113 11.686480 6.537170 6.809203 12.650280 12.822549 14.839428 14.050826 14.206039 4.545166 4.148086 1.777668 0.000000 5.249665 2.080831 2.714745 9.033982 10.220528 7.698028 11.540703 6.525153 12.776817 5.165088 14.082029 4.044725 2.667619 1.094152 9.140675 9.228564 10.287890 10.230480 7.686405 7.815641 11.669762 11.632828 6.812909 6.606969 12.858829 12.783346 14.930910 14.251176 14.181320 4.184043 4.528910 1.777701 1.800474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9068633 0.1369997 0.1334214</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.94870 -9.92173 -9.90331 -9.88537 -9.88422 -9.87987 -9.87938 -9.87843 -9.87190 -1.03206 -0.96888 -0.94857 -0.74166 -0.73004 -0.71121 -0.67807 -0.65661 -0.61712 -0.56275 -0.52808 -0.51651 -0.51065 -0.47678 -0.45916 -0.44567 -0.43758 -0.42504 -0.42238 -0.40620 -0.40265 -0.38168 -0.38022 -0.37222 -0.36684 -0.34974 -0.34804 -0.33396 -0.32659 -0.31955 -0.31474 -0.30572 -0.29746 -0.29267 -0.27994 -0.27876 -0.27231 -0.26276 -0.26250 -0.23058 -0.19100</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.05725 -0.03861 0.05743 0.06676 0.08314 0.09195 0.09434 0.10324 0.11520 0.12481 0.13574 0.14456 0.14709 0.15494 0.16465 0.16890 0.17149 0.17425 0.17659 0.17974 0.18472 0.18910 0.18953 0.19907 0.20066 0.20812 0.20978 0.22199 0.22416 0.22958 0.23541 0.23999 0.24740 0.25439 0.26426 0.27342 0.27623 0.28111 0.28275 0.29202 0.29705 0.30646 0.31625 0.32140 0.32658 0.33810 0.35537 0.36073 0.36359 0.38137 0.39288 0.40035 0.42662 0.43404 0.44857 0.45363 0.45835 0.47434 0.48860 0.50941 0.52153 0.52890 0.53236 0.54853 0.56011 0.56412 0.60559 0.61971 0.68170 0.69734 0.73588 0.75961 0.77411 0.80831 0.80902 0.82770 0.84317 0.84917 0.86584 0.87950 0.91129 0.94859 0.95644 0.97248 0.98978 1.00066 1.01601 1.02601 1.03872 1.04720 1.06793 1.07069 1.09490 1.09648 1.10634 1.12514 1.13863 1.17238 1.17566 1.17925 1.19944 1.20311 1.23608 1.28140 1.33156 1.38983 1.43530 1.52105 1.63880 1.64320 1.72908 22.40145 22.47550 22.50957 22.52184 22.57345 22.61258 22.65117 22.65337 22.68426 22.69695 22.70007 41.50471 41.53265 41.54468</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="180">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="180">-18.81097 -18.75851 -18.75314 -10.02978 -9.98953 -9.94870 -9.92173 -9.90331 -9.88537 -9.88422 -9.87987 -9.87938 -9.87843 -9.87190 -1.03206 -0.96888 -0.94857 -0.74166 -0.73004 -0.71121 -0.67807 -0.65661 -0.61712 -0.56275 -0.52808 -0.51651 -0.51065 -0.47678 -0.45916 -0.44567 -0.43758 -0.42504 -0.42238 -0.40620 -0.40265 -0.38168 -0.38022 -0.37222 -0.36684 -0.34974 -0.34804 -0.33396 -0.32659 -0.31955 -0.31474 -0.30572 -0.29746 -0.29267 -0.27994 -0.27876 -0.27231 -0.26276 -0.26250 -0.23058 -0.19100 -0.05725 -0.03861 0.05743 0.06676 0.08314 0.09195 0.09434 0.10324 0.11520 0.12481 0.13574 0.14456 0.14709 0.15494 0.16465 0.16890 0.17149 0.17425 0.17659 0.17974 0.18472 0.18910 0.18953 0.19907 0.20066 0.20812 0.20978 0.22199 0.22416 0.22958 0.23541 0.23999 0.24740 0.25439 0.26426 0.27342 0.27623 0.28111 0.28275 0.29202 0.29705 0.30646 0.31625 0.32140 0.32658 0.33810 0.35537 0.36073 0.36359 0.38137 0.39288 0.40035 0.42662 0.43404 0.44857 0.45363 0.45835 0.47434 0.48860 0.50941 0.52153 0.52890 0.53236 0.54853 0.56011 0.56412 0.60559 0.61971 0.68170 0.69734 0.73588 0.75961 0.77411 0.80831 0.80902 0.82770 0.84317 0.84917 0.86584 0.87950 0.91129 0.94859 0.95644 0.97248 0.98978 1.00066 1.01601 1.02601 1.03872 1.04720 1.06793 1.07069 1.09490 1.09648 1.10634 1.12514 1.13863 1.17238 1.17566 1.17925 1.19944 1.20311 1.23608 1.28140 1.33156 1.38983 1.43530 1.52105 1.63880 1.64320 1.72908 22.40145 22.47550 22.50957 22.52184 22.57345 22.61258 22.65117 22.65337 22.68426 22.69695 22.70007 41.50471 41.53265 41.54468</array>
                     <matrix cols="180"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4245 -11.4748 1.0503 -10.6095 -0.3881 0.0553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-227.1837 -2.0599 -0.7707 2.7386 18.8968 3.0254 -26.1770 -2.4490 -0.1635 -0.7430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8873.4314 -405.5944 -140.2665 -185.7348 -31.8545 -13.8806 0.3799 -1.9179 -0.3694 -1823.7137 -1627.3841 -79.7969 3.6987 0.2465 8.2178</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.572586"
                                 y3="-1.010992"
                                 z3="-2.101179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.696917"
                                 y3="0.055421"
                                 z3="0.154361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.888762"
                                 y3="1.1070"
                                 z3="1.180103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.119683"
                                 y3="0.527084"
                                 z3="-0.247495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.384488"
                                 y3="-0.360963"
                                 z3="-0.244593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.889624"
                                 y3="-0.18011"
                                 z3="-0.857374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.621079"
                                 y3="0.336232"
                                 z3="0.36528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.369774"
                                 y3="0.704857"
                                 z3="-0.828223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.883384"
                                 y3="-0.556254"
                                 z3="0.375277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.599781"
                                 y3="0.068351"
                                 z3="-1.459104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.113979"
                                 y3="0.146074"
                                 z3="0.988629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.939385"
                                 y3="0.831543"
                                 z3="-1.282298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.465719"
                                 y3="0.705765"
                                 z3="0.141428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.301922"
                                 y3="-0.148603"
                                 z3="1.495996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.330474"
                                 y3="1.459718"
                                 z3="-0.812607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.890842"
                                 y3="0.839288"
                                 z3="0.793008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.173966"
                                 y3="-1.293443"
                                 z3="0.319761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.614974"
                                 y3="-0.673542"
                                 z3="-1.284566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.10365"
                                 y3="-0.481942"
                                 z3="-1.900523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.686106"
                                 y3="-1.118886"
                                 z3="-0.305931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.390147"
                                 y3="0.652373"
                                 z3="1.404335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.83698"
                                 y3="1.266585"
                                 z3="-0.20117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.636173"
                                 y3="1.007128"
                                 z3="0.205959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.183015"
                                 y3="1.66162"
                                 z3="-1.364913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.666478"
                                 y3="-1.485838"
                                 z3="0.940242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.11474"
                                 y3="-0.871084"
                                 z3="-0.662857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.002259"
                                 y3="-0.512222"
                                 z3="0.982777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.919555"
                                 y3="0.442228"
                                 z3="2.036934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.369253"
                                 y3="1.063063"
                                 z3="0.42424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.679142"
                                 y3="0.433279"
                                 z3="-1.991439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.764345"
                                 y3="1.906256"
                                 z3="-1.476825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.24999"
                                 y3="-0.666483"
                                 z3="1.297178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.471711"
                                 y3="0.823098"
                                 z3="1.989126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.63464"
                                 y3="-0.763101"
                                 z3="2.122864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.998267 0.000000 4.121288 2.329675 0.000000 4.408477 6.844705 5.240120 0.000000 5.333107 8.101953 6.598359 1.545435 0.000000 2.880953 5.682299 4.481536 1.544384 2.575375 0.000000 6.801464 9.324612 7.593137 2.582421 1.545051 3.960461 0.000000 2.451798 4.484574 3.246597 2.562468 3.946021 1.539512 5.144798 0.000000 7.869632 10.600270 8.964637 3.965718 2.582026 5.157379 1.545977 6.491595 0.000000 1.256178 3.492233 3.115394 3.938635 5.148038 2.573121 6.488392 1.521864 7.729997 0.000000 9.292046 11.840670 10.050615 5.159086 3.960685 6.500517 2.576679 7.721382 1.543965 9.051356 0.000000 2.435906 2.399016 2.478277 5.172782 6.518456 3.983128 7.753738 2.612495 9.083765 1.551856 10.329429 0.000000 3.400073 1.392466 1.254079 5.601777 6.943505 4.555370 8.098331 3.244241 9.436796 2.539631 10.628312 1.523104 0.000000 5.252745 1.485813 2.738552 7.653531 8.861629 6.623789 9.998977 5.518738 11.248701 4.741892 12.429757 3.776399 2.436481 0.000000 4.795697 7.231273 5.597833 1.110671 2.179097 2.183367 2.810072 2.803819 4.254219 4.219096 5.277502 5.327910 5.922372 8.134483 0.000000 4.878032 6.664900 4.802721 1.110174 2.179036 2.182973 2.808952 2.785112 4.249992 4.225022 5.272568 5.257190 5.397697 7.294243 1.776573 0.000000 5.335774 7.987339 6.577157 2.178901 1.110105 2.800603 2.179919 4.227193 2.808465 5.273283 4.247739 6.667474 6.936430 8.633358 3.094128 2.533557 0.000000 5.262272 8.466961 7.179381 2.180118 1.110124 2.802410 2.180340 4.241043 2.813276 5.270155 4.252320 6.724946 7.353377 9.355112 2.534459 3.094770 1.775565 0.000000 2.735398 6.177207 5.287187 2.186997 2.821163 1.106828 4.263282 2.174695 5.294397 2.793961 6.698183 4.295762 5.143865 7.258017 2.541397 3.101682 3.142356 2.592847 0.000000 2.887256 5.528816 4.465708 2.183523 2.803475 1.107614 4.248753 2.171107 5.271840 2.822166 6.677840 4.231034 4.557097 6.328102 3.099978 2.548235 2.571266 3.119987 1.767134 0.000000 7.114043 9.192036 7.296540 2.810561 2.181092 4.249944 1.110365 5.257749 2.179334 6.664804 2.801501 7.808466 7.956911 9.725543 3.131915 2.579765 2.538030 3.096633 4.796855 4.447728 0.000000 7.062572 9.617095 7.849871 2.816507 2.181864 4.255015 1.110422 5.274374 2.179449 6.667087 2.802837 7.863202 8.328668 10.376920 2.587223 3.138583 3.096890 2.535970 4.459024 4.788653 1.776109 0.000000 3.205084 4.171097 2.456235 2.833867 4.270876 2.206415 5.302281 1.109895 6.706524 2.140626 7.837017 2.747822 2.846281 4.976859 3.169118 2.599731 4.452273 4.808177 3.111524 2.555462 5.179368 5.494404 0.000000 3.100944 5.026269 3.755766 2.799680 4.251239 2.190917 5.275371 1.112794 6.689426 2.134152 7.815507 2.879831 3.736157 6.137175 2.581363 3.103826 4.779105 4.459165 2.556803 3.099681 5.440692 5.168239 1.761065 0.000000 7.866369 10.506809 8.942733 4.247627 2.806538 5.268272 2.177930 6.660552 1.109216 7.808386 2.181911 9.185358 9.425405 11.063583 4.783064 4.436588 2.575777 3.133411 5.467828 5.147009 2.533051 3.093012 6.817438 7.031130 0.000000 7.821977 10.882012 9.400658 4.252985 2.808815 5.274194 2.178463 6.675317 1.109219 7.812195 2.181856 9.233624 9.742614 11.641426 4.446991 4.783956 3.129229 2.583482 5.176318 5.445995 3.093287 2.532875 7.060974 6.824162 1.774482 0.000000 10.071605 12.738821 11.012501 6.099052 4.780494 7.354321 3.540277 8.651702 2.204683 9.924668 1.105636 11.254148 11.563126 13.319041 6.267463 6.261950 4.935819 4.941169 7.476974 7.453516 3.818553 3.819016 8.805361 8.788398 2.530931 2.529748 0.000000 9.557839 11.774384 9.868088 5.316445 4.283360 6.717469 2.844056 7.836607 2.198117 9.216352 1.106548 10.409974 10.560128 12.247702 5.496802 5.195475 4.471092 4.816385 7.083953 6.839735 2.615768 3.166353 7.794909 7.969063 2.547621 3.108277 1.787308 0.000000 9.520291 12.111178 10.285920 5.319445 4.284103 6.721132 2.843277 7.847899 2.198271 9.218461 1.106603 10.451502 10.844550 12.774016 5.203501 5.495367 4.812948 4.475538 6.859252 7.068133 3.162961 2.616289 8.008597 7.784349 3.108472 2.548826 1.787228 1.785622 0.000000 2.556470 2.404808 3.337256 6.056113 7.319642 4.747206 8.628859 3.518344 9.900627 2.177221 11.200658 1.099425 2.160769 3.890271 6.209566 6.240410 7.435610 7.411399 4.870420 4.930065 8.757438 8.742070 3.797041 3.758226 9.980900 9.969283 12.091115 11.338441 11.326922 0.000000 3.212545 3.133879 2.777329 5.221791 6.668345 4.253014 7.771925 2.756450 9.180276 2.175872 10.332376 1.106114 2.133507 4.415814 5.157302 5.287848 6.980640 6.883897 4.565567 4.735831 7.814095 7.734120 2.858201 2.595311 9.403579 9.338860 11.305682 10.405181 10.344798 1.808685 0.000000 5.791858 2.058934 3.802210 8.594302 9.761842 7.473468 10.956916 6.401159 12.168846 5.455411 13.392203 4.456218 3.312247 1.098436 9.088250 8.294256 9.495229 10.197203 8.020933 7.133306 10.722098 11.353532 5.958747 7.022462 11.949935 12.520788 14.256551 13.236819 13.756349 4.316681 5.144297 0.000000 5.941183 2.134478 2.721533 7.919555 9.209982 7.040992 10.234174 5.829339 11.551853 5.239444 12.643533 4.137024 2.729791 1.102818 8.314390 7.459098 9.056172 9.773680 7.750347 6.852540 9.880657 10.548136 5.157129 6.318465 11.423248 12.006211 13.577323 12.397210 12.938192 4.382940 4.529446 1.817516 0.000000 5.223041 2.132805 2.726567 7.273518 8.370961 6.303903 9.485039 5.390074 10.664224 4.767828 11.838206 4.124550 2.729474 1.102650 7.878498 6.849678 8.031611 8.926070 7.013891 5.859690 9.163331 9.961543 4.774513 6.153115 10.393939 11.105002 12.690704 11.617212 12.260247 4.389965 4.856051 1.816713 1.798500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6393235 0.1615438 0.1535355</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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7750 NPrTT= 38580 LenC2= 6429 LenP2D= 20597.</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= 180 RedAO= T EigKep= 1.73D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34.</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">-655.537712971083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.670737779043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133024807960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.768431231725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097693452681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.140964271018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.627466960707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.927553076152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.786588805134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.969213327994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041660251842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.972629398709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003416070715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.972791026661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161627952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.972803468991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012442330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082179416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278710425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082307984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082278780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082338193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082342509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082342652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082342692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.973082342700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-655.973082343</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.535757079874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.226185263921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.069149040542e+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=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   402653184 MDV=   269845012</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845012 LenY=   269812171</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=  16290 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">-1.00154692e-01 1.59868299e+00 -1.34702132e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005920903 -0.036878100 0.000427863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001464176 0.024989696 -0.001007463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018549058 -0.032837293 0.000737075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004611375 -0.008751702 -0.000651237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002395306 0.008836328 0.000841788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750424 0.001811607 0.000763036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942622 -0.004707813 -0.000491557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000616763 -0.005841438 -0.000462677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115305 -0.000962047 -0.000690329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753288 0.016160506 -0.000465580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002864493 0.000484910 0.000501871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466268 0.001063115 -0.000383428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028768492 0.009841597 0.000346871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023834938 -0.004161854 0.001028297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001294073 0.005875379 -0.005942700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843138 0.005511929 0.006287542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971897 -0.005580858 0.005625337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232577 -0.005158820 -0.005872298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480278 -0.004454507 -0.004097569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890243 -0.004624770 0.003760338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451303 0.005528141 0.006142702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000580991 0.005742026 -0.006112137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341029 0.009067998 0.004714378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155638 0.009185671 -0.004589330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393595 -0.005733625 0.005756316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386180 -0.006058366 -0.005601723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007230919 -0.002671717 0.000284151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455815 0.005343774 0.005390124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001539849 0.004863809 -0.005590128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424193 0.010676431 -0.001868270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688749 0.010705194 0.000821077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375882 0.006562036 -0.000186143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001655348 -0.006846154 0.003189455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029378 -0.006981085 -0.002605654</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036878100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008224351</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993293028664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993396493542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103464878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993395479778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001013764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993353856564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041623214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993351780838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002075726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354120933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002340095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354162692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354169510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354170954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354170999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993354170989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-655.993354171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.527069037886e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.231583537853e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.072307100212e+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=135772953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117978 IEndB=      117978 NGot=   402653184 MDV=   269845012</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845012 LenY=   269812171</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.820251 -18.772845 -18.766384 -10.044087 -10.001949 -9.958179 -9.927900 -9.905779 -9.889833 -9.887528 -9.884961 -9.883905 -9.883035 -9.876711 -1.020629 -0.962586 -0.942380 -0.736136 -0.723388 -0.704505 -0.671718 -0.653097 -0.613893 -0.560617 -0.526227 -0.513248 -0.508738 -0.481362 -0.461700 -0.443174 -0.427566 -0.424647 -0.414635 -0.406652 -0.391607 -0.386622 -0.373003 -0.370279 -0.365140 -0.355570 -0.343148 -0.337580 -0.323438 -0.320353 -0.318043 -0.311753 -0.294734 -0.291953 -0.276940 -0.276661 -0.269874 -0.269126 -0.264373 -0.240115 -0.209393 -0.078607 -0.051333 0.032934 0.078503 0.084354 0.090946 0.093133 0.103013 0.114687 0.121016 0.128528 0.138419 0.143600 0.146028 0.150642 0.158156 0.160872 0.164672 0.166941 0.170292 0.173853 0.181859 0.185899 0.189947 0.198776 0.202792 0.204788 0.213801 0.215427 0.223175 0.232120 0.241080 0.244287 0.247982 0.251405 0.260729 0.264520 0.279332 0.281978 0.288618 0.303429 0.309603 0.311725 0.315318 0.324099 0.348721 0.353773 0.360726 0.368822 0.381307 0.389195 0.390730 0.411266 0.417161 0.437108 0.445693 0.461035 0.468427 0.471714 0.490174 0.498967 0.506678 0.507754 0.526495 0.541328 0.549391 0.578065 0.640057 0.668781 0.688910 0.700973 0.735861 0.775614 0.780480 0.823720 0.837101 0.839411 0.847356 0.868450 0.881126 0.903535 0.922116 0.952516 0.968304 0.982387 0.994637 0.997802 1.013799 1.021170 1.038484 1.042215 1.061604 1.075622 1.086981 1.096050 1.113456 1.125094 1.140232 1.161210 1.165565 1.187793 1.214844 1.218558 1.243290 1.305290 1.341293 1.414930 1.528501 1.610170 1.675755 1.688460 22.357995 22.481046 22.493456 22.517535 22.569647 22.608785 22.618295 22.644843 22.671138 22.686332 22.691579 41.481173 41.513995 41.532548</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.116077 29.117148 29.116938 15.957639 15.956894 15.958511 15.953725 15.955346 15.957918 15.958122 15.958938 15.958168 15.958244 15.957729 2.491199 2.648549 2.824971 1.480020 1.428382 1.394097 1.481240 1.539313 1.454907 1.493930 1.739304 1.376837 1.219663 1.659772 1.316102 1.334783 1.004466 1.728640 1.203197 1.066077 1.645735 1.252359 1.380149 1.133799 1.398479 1.292691 1.626133 1.328925 1.380900 1.475416 1.459526 2.034919 1.137863 1.208496 1.165385 1.093209 1.026141 2.264709 1.528575 2.427362 2.325829 2.127795 2.300919 1.966529 1.284363 1.188773 1.079230 0.934449 1.081413 1.159167 1.475621 1.111346 1.292817 1.262868 1.300632 1.067357 1.125317 1.233307 1.373478 1.211389 1.204322 1.239144 0.843308 1.254766 1.423147 1.099563 1.423723 1.501452 1.247126 1.274970 1.442386 1.521823 1.331024 1.605678 1.367260 1.530088 1.514999 1.658815 1.681738 1.362295 1.428987 1.819175 1.074140 1.483351 1.522203 1.473092 1.667720 1.797565 1.805282 1.835558 1.899913 1.810210 1.858072 2.007891 1.725168 2.042157 2.205378 2.239810 2.028309 2.334358 2.307314 2.603935 2.523518 2.742551 2.253739 1.315991 2.070917 2.245835 2.268238 2.426759 2.456751 2.541024 2.522408 2.272574 2.587487 2.740088 2.702963 2.607531 2.987013 2.779259 2.846180 2.887395 3.042091 3.066925 2.948801 2.826331 2.781202 2.928705 2.910769 2.933019 2.525463 2.688064 2.816063 2.549748 2.574549 2.681254 2.696075 2.663620 2.614663 2.551465 2.551296 2.558309 2.734482 2.601586 2.828597 2.681624 2.860239 2.766087 2.837073 5.043587 5.201031 5.249557 57.408291 57.409893 57.391071 57.412394 57.413100 57.405459 57.389666 57.396994 57.381851 57.377692 57.372386 105.850464 105.844004 105.843268</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.527069037886D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4348.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T07:46:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.147376 -0.234592 -0.174023 -0.380157 -0.387197 -0.389253 -0.360175 -0.519097 -0.370425 0.199279 -0.700532 -0.605039 0.217780 -0.524363 0.195866 0.192997 0.199916 0.201659 0.222495 0.224157 0.192647 0.190739 0.233287 0.233866 0.200816 0.199703 0.218291 0.210838 0.211048 0.264275 0.263342 0.235855 0.241520 0.241855</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="50">-9.95818 -9.92790 -9.90578 -9.88983 -9.88753 -9.88496 -9.88390 -9.88303 -9.87671 -1.02063 -0.96259 -0.94238 -0.73614 -0.72339 -0.70450 -0.67172 -0.65310 -0.61389 -0.56062 -0.52623 -0.51325 -0.50874 -0.48136 -0.46170 -0.44317 -0.42757 -0.42465 -0.41464 -0.40665 -0.39161 -0.38662 -0.37300 -0.37028 -0.36514 -0.35557 -0.34315 -0.33758 -0.32344 -0.32035 -0.31804 -0.31175 -0.29473 -0.29195 -0.27694 -0.27666 -0.26987 -0.26913 -0.26437 -0.24011 -0.20939</array>
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                           <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>
                        </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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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   O  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13256 0.85912 0.98039 0.86374 1.33882 1.03631 0.98627 0.43946 0.24230 0.30974 1.13244 0.85924 0.95785 0.88320 1.07933 1.20971 1.11727 0.26359 0.42144 0.32850 1.13254 0.85916 0.97646 0.85428 1.18596 1.05627 1.13352 0.39607 0.37801 0.27289 1.17431 0.81422 0.72277 0.62224 0.86268 0.88232 0.90734 0.05569 0.14644 0.18132 1.17431 0.81422 0.72389 0.61868 0.86175 0.88214 0.90825 0.05527 0.14891 0.18529 1.17428 0.81424 0.72322 0.61978 0.85052 0.88809 0.92358 0.05577 0.12862 0.19807 1.17432 0.81424 0.72482 0.61201 0.86220 0.88111 0.90607 0.04989 0.14541 0.18246 1.17424 0.81414 0.72466 0.64487 0.86780 0.89780 0.92260 0.07156 0.16944 0.22459 1.17431 0.81428 0.72451 0.60705 0.85666 0.88398 0.90826 0.05780 0.15065 0.17903 1.17472 0.81382 0.79419 0.37619 0.91168 0.80058 0.70976 0.03381 0.04896 0.13819 1.17426 0.81436 0.72495 0.68419 0.88663 0.90416 0.90775 0.17418 0.20820 0.21770 1.17421 0.81409 0.72708 0.71115 0.90442 0.93240 0.87119 0.14472 0.19116 0.11947 1.17466 0.81398 0.80680 0.24879 0.78112 0.73684 0.90966 0.07115 0.15164 0.03820 1.17437 0.81434 0.75232 0.67483 0.92027 0.97275 0.73591 0.18232 0.19862 0.07892 0.51365 0.29997 0.51353 0.29251 0.51340 0.29477 0.51345 0.29497 0.51189 0.26977 0.51228 0.27593 0.51346 0.29868 0.51353 0.29952 0.50228 0.21384 0.50506 0.26505 0.51414 0.29030 0.51416 0.29041 0.51140 0.27312 0.51093 0.27931 0.51094 0.27968 0.50409 0.22092 0.50301 0.25607 0.51262 0.24907 0.50945 0.24761 0.50959 0.24454</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.188714 -0.252560 -0.245176 -0.369337 -0.372692 -0.376168 -0.352522 -0.511699 -0.356521 0.198092 -0.696386 -0.589900 0.267141 -0.504647 0.186378 0.193961 0.191824 0.191585 0.218342 0.211787 0.187855 0.186951 0.283883 0.229884 0.195560 0.195432 0.215481 0.209759 0.209374 0.274984 0.240920 0.238313 0.242944 0.245872</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">-4.09522435e-01 6.30670986e-01 3.87381767e-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">-1.0409 1.6030 0.9846</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.4041 -88.3506 -89.2584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1457 -6.9184 -9.4206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2669 -4.6795 -5.5874 -2.1457 -6.9184 -9.4206</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-185.5784 -37.9297 41.3847 -26.9335 -17.4353 46.8488 -31.1658 -5.8151 10.4275 17.0453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7870.5124 -333.7928 -702.6684 120.0218 -417.9103 117.3350 -41.5312 -139.5015 -48.7362 -1439.1870 -1434.2531 -178.8278 -63.5437 -41.9120 31.8596</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">-655.9933542</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.802E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.256E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.6331833,-3.4791135,-4.1540699,-1.5952556,-5.1436977,-7.0039798</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4095224 0.630671 0.3873818</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="-1.57258618"
                        y3="-1.01099247"
                        z3="-2.10117853">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019633 0.000089872 0.000065158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000062362 0.000055399 -0.000053200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006898 -0.000014250 0.000012352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014943 0.000000659 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002433 -0.000002300 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031419 0.000003675 0.000021916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007562 -0.000013250 0.000001839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000054649 0.000054042 0.000023822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010732 0.000004519 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008201 -0.000158893 -0.000130601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011150 -0.000010464 -0.000004614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000053021 0.000113164 -0.000027570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000046459 -0.000030988 0.000080112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011112 -0.000016228 0.000038345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001984 0.000008138 0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005331 -0.000003290 0.000007906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001405 -0.000009101 -0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001470 0.000002436 -0.000007925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016587 0.000001409 -0.000016866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004156 -0.000001381 -0.000014318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004199 -0.000005431 0.000010159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002549 0.000005958 0.000004164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003747 0.000008307 0.000011180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018226 0.000004627 0.000023658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003275 -0.000015713 -0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002791 -0.000003545 -0.000010158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003414 -0.000015831 0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001773 -0.000007158 0.000013787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006706 -0.000003298 0.000008843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000017089 -0.000013558 -0.000011359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000029341 -0.000019976 -0.000013795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003026 -0.000002608 -0.000018598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001557 0.000003003 -0.000013563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001547 -0.000007945 -0.000007445</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-4.69691692"
                        y3="0.05542077"
                        z3="0.15436149"/>
                  <atom elementType="O"
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                        x3="-2.88876229"
                        y3="1.10700006"
                        z3="1.18010271"/>
                  <atom elementType="C"
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                        x3="2.1196828"
                        y3="0.52708433"
                        z3="-0.24749525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.38448809"
                        y3="-0.36096313"
                        z3="-0.24459286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88962366"
                        y3="-0.18010993"
                        z3="-0.85737417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.62107885"
                        y3="0.33623172"
                        z3="0.36527957"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36977402"
                        y3="0.70485659"
                        z3="-0.82822254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.88338427"
                        y3="-0.55625419"
                        z3="0.37527684"/>
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                        id="a10"
                        x3="-1.59978122"
                        y3="0.06835148"
                        z3="-1.45910449"/>
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                        x3="7.11397872"
                        y3="0.14607374"
                        z3="0.9886294"/>
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                        x3="-2.93938458"
                        y3="0.8315427"
                        z3="-1.28229844"/>
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                        x3="-3.4657192"
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                        z3="0.14142841"/>
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                        x3="-5.30192225"
                        y3="-0.14860253"
                        z3="1.49599615"/>
                  <atom elementType="H"
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                        x3="2.33047434"
                        y3="1.45971804"
                        z3="-0.81260695"/>
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                        z3="0.79300846"/>
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                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000089669</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H20O3)]</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="-1.57259"
                        y3="-1.01099"
                        z3="-2.10118"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.69692"
                        y3="0.05542"
                        z3="0.15436"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.88876"
                        y3="1.1070"
                        z3="1.1801"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.11968"
                        y3="0.52708"
                        z3="-0.2475"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.38449"
                        y3="-0.36096"
                        z3="-0.24459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.88962"
                        y3="-0.18011"
                        z3="-0.85737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.62108"
                        y3="0.33623"
                        z3="0.36528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36977"
                        y3="0.70486"
                        z3="-0.82822"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.88338"
                        y3="-0.55625"
                        z3="0.37528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59978"
                        y3="0.06835"
                        z3="-1.4591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.11398"
                        y3="0.14607"
                        z3="0.98863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93939"
                        y3="0.83154"
                        z3="-1.2823"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.46572"
                        y3="0.70577"
                        z3="0.14143"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.30192"
                        y3="-0.1486"
                        z3="1.4960"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.33047"
                        y3="1.45972"
                        z3="-0.81261"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.89084"
                        y3="0.83929"
                        z3="0.79301"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.17397"
                        y3="-1.29344"
                        z3="0.31976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.61497"
                        y3="-0.67354"
                        z3="-1.28457"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.10365"
                        y3="-0.48194"
                        z3="-1.90052"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.68611"
                        y3="-1.11889"
                        z3="-0.30593"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.39015"
                        y3="0.65237"
                        z3="1.40434"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.83698"
                        y3="1.26659"
                        z3="-0.20117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63617"
                        y3="1.00713"
                        z3="0.20596"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.18302"
                        y3="1.66162"
                        z3="-1.36491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.66648"
                        y3="-1.48584"
                        z3="0.94024"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.11474"
                        y3="-0.87108"
                        z3="-0.66286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.00226"
                        y3="-0.51222"
                        z3="0.98278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.91956"
                        y3="0.44223"
                        z3="2.03693"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.36925"
                        y3="1.06306"
                        z3="0.42424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.67914"
                        y3="0.43328"
                        z3="-1.99144"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76435"
                        y3="1.90626"
                        z3="-1.47683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.24999"
                        y3="-0.66648"
                        z3="1.29718"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.47171"
                        y3="0.8231"
                        z3="1.98913"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.63464"
                        y3="-0.7631"
                        z3="2.12286"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/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-13191.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=000089669-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000089669</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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">0.000201 0.000061 0.078744 0.029626</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.612561e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">850.5761731776</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.572586"
                                 y3="-1.010992"
                                 z3="-2.101179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.696917"
                                 y3="0.055421"
                                 z3="0.154361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.888762"
                                 y3="1.1070"
                                 z3="1.180103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.119683"
                                 y3="0.527084"
                                 z3="-0.247495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.384488"
                                 y3="-0.360963"
                                 z3="-0.244593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.889624"
                                 y3="-0.18011"
                                 z3="-0.857374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.621079"
                                 y3="0.336232"
                                 z3="0.36528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.369774"
                                 y3="0.704857"
                                 z3="-0.828223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.883384"
                                 y3="-0.556254"
                                 z3="0.375277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.599781"
                                 y3="0.068351"
                                 z3="-1.459104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.113979"
                                 y3="0.146074"
                                 z3="0.988629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.939385"
                                 y3="0.831543"
                                 z3="-1.282298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.465719"
                                 y3="0.705765"
                                 z3="0.141428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.301922"
                                 y3="-0.148603"
                                 z3="1.495996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.330474"
                                 y3="1.459718"
                                 z3="-0.812607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.890842"
                                 y3="0.839288"
                                 z3="0.793008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.173966"
                                 y3="-1.293443"
                                 z3="0.319761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.614974"
                                 y3="-0.673542"
                                 z3="-1.284566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.10365"
                                 y3="-0.481942"
                                 z3="-1.900523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.686106"
                                 y3="-1.118886"
                                 z3="-0.305931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.390147"
                                 y3="0.652373"
                                 z3="1.404335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.83698"
                                 y3="1.266585"
                                 z3="-0.20117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.636173"
                                 y3="1.007128"
                                 z3="0.205959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.183015"
                                 y3="1.66162"
                                 z3="-1.364913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.666478"
                                 y3="-1.485838"
                                 z3="0.940242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.11474"
                                 y3="-0.871084"
                                 z3="-0.662857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.002259"
                                 y3="-0.512222"
                                 z3="0.982777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.919555"
                                 y3="0.442228"
                                 z3="2.036934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.369253"
                                 y3="1.063063"
                                 z3="0.42424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.679142"
                                 y3="0.433279"
                                 z3="-1.991439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.764345"
                                 y3="1.906256"
                                 z3="-1.476825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.24999"
                                 y3="-0.666483"
                                 z3="1.297178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.471711"
                                 y3="0.823098"
                                 z3="1.989126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.63464"
                                 y3="-0.763101"
                                 z3="2.122864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.998267 0.000000 4.121289 2.329676 0.000000 4.408477 6.844705 5.240120 0.000000 5.333107 8.101953 6.598359 1.545434 0.000000 2.880954 5.682299 4.481536 1.544384 2.575375 0.000000 6.801464 9.324612 7.593137 2.582421 1.545051 3.960461 0.000000 2.451798 4.484574 3.246597 2.562468 3.946021 1.539513 5.144798 0.000000 7.869632 10.600270 8.964636 3.965717 2.582026 5.157378 1.545977 6.491594 0.000000 1.256177 3.492233 3.115394 3.938635 5.148037 2.573121 6.488392 1.521863 7.729996 0.000000 9.292046 11.840671 10.050615 5.159086 3.960685 6.500517 2.576679 7.721383 1.543965 9.051356 0.000000 2.435907 2.399015 2.478277 5.172783 6.518456 3.983128 7.753739 2.612496 9.083765 1.551857 10.329429 0.000000 3.400073 1.392467 1.254079 5.601777 6.943505 4.555370 8.098331 3.244241 9.436795 2.539631 10.628312 1.523103 0.000000 5.252745 1.485813 2.738552 7.653531 8.861629 6.623789 9.998977 5.518738 11.248700 4.741891 12.429757 3.776398 2.436481 0.000000 4.795696 7.231272 5.597832 1.110671 2.179097 2.183366 2.810073 2.803819 4.254219 4.219095 5.277502 5.327910 5.922371 8.134483 0.000000 4.878031 6.664900 4.802721 1.110174 2.179036 2.182973 2.808952 2.785112 4.249992 4.225021 5.272568 5.257190 5.397697 7.294243 1.776572 0.000000 5.335774 7.987339 6.577156 2.178901 1.110105 2.800603 2.179919 4.227193 2.808465 5.273282 4.247740 6.667475 6.936429 8.633358 3.094129 2.533557 0.000000 5.262272 8.466961 7.179381 2.180118 1.110123 2.802410 2.180340 4.241043 2.813276 5.270155 4.252320 6.724947 7.353377 9.355112 2.534459 3.094770 1.775565 0.000000 2.735397 6.177207 5.287187 2.186998 2.821163 1.106829 4.263283 2.174695 5.294398 2.793960 6.698183 4.295763 5.143865 7.258017 2.541398 3.101682 3.142356 2.592848 0.000000 2.887256 5.528816 4.465708 2.183524 2.803476 1.107614 4.248753 2.171108 5.271840 2.822166 6.677841 4.231034 4.557097 6.328102 3.099978 2.548235 2.571266 3.119988 1.767134 0.000000 7.114042 9.192036 7.296539 2.810560 2.181092 4.249943 1.110365 5.257748 2.179334 6.664803 2.801502 7.808466 7.956910 9.725542 3.131915 2.579764 2.538030 3.096632 4.796855 4.447728 0.000000 7.062572 9.617095 7.849871 2.816507 2.181864 4.255015 1.110421 5.274374 2.179448 6.667087 2.802836 7.863202 8.328668 10.376920 2.587224 3.138583 3.096890 2.535969 4.459025 4.788653 1.776109 0.000000 3.205084 4.171097 2.456235 2.833868 4.270876 2.206415 5.302281 1.109896 6.706523 2.140625 7.837017 2.747822 2.846281 4.976859 3.169118 2.599731 4.452273 4.808177 3.111524 2.555463 5.179368 5.494404 0.000000 3.100943 5.026269 3.755766 2.799681 4.251239 2.190918 5.275371 1.112794 6.689426 2.134152 7.815508 2.879831 3.736157 6.137175 2.581363 3.103826 4.779105 4.459166 2.556803 3.099682 5.440692 5.168240 1.761065 0.000000 7.866369 10.506809 8.942733 4.247626 2.806538 5.268271 2.177930 6.660552 1.109216 7.808386 2.181911 9.185359 9.425404 11.063583 4.783064 4.436588 2.575777 3.133411 5.467829 5.147009 2.533051 3.093012 6.817438 7.031131 0.000000 7.821977 10.882012 9.400658 4.252985 2.808815 5.274194 2.178463 6.675317 1.109219 7.812194 2.181856 9.233625 9.742614 11.641426 4.446991 4.783955 3.129229 2.583481 5.176318 5.445996 3.093287 2.532875 7.060974 6.824162 1.774482 0.000000 10.071604 12.738821 11.012500 6.099051 4.780494 7.354321 3.540276 8.651702 2.204683 9.924667 1.105635 11.254148 11.563126 13.319041 6.267463 6.261949 4.935819 4.941168 7.476974 7.453516 3.818553 3.819015 8.805361 8.788398 2.530931 2.529747 0.000000 9.557839 11.774384 9.868088 5.316445 4.283361 6.717469 2.844056 7.836607 2.198118 9.216352 1.106549 10.409974 10.560128 12.247702 5.496802 5.195475 4.471093 4.816385 7.083954 6.839735 2.615769 3.166353 7.794909 7.969064 2.547621 3.108277 1.787308 0.000000 9.520290 12.111178 10.285919 5.319444 4.284103 6.721131 2.843276 7.847899 2.198270 9.218460 1.106602 10.451502 10.844550 12.774015 5.203501 5.495366 4.812948 4.475536 6.859252 7.068133 3.162961 2.616288 8.008597 7.784349 3.108472 2.548825 1.787228 1.785622 0.000000 2.556470 2.404808 3.337256 6.056114 7.319642 4.747207 8.628859 3.518344 9.900627 2.177222 11.200659 1.099425 2.160768 3.890270 6.209566 6.240409 7.435611 7.411400 4.870420 4.930065 8.757437 8.742070 3.797041 3.758226 9.980901 9.969284 12.091115 11.338441 11.326922 0.000000 3.212545 3.133878 2.777329 5.221791 6.668345 4.253014 7.771925 2.756450 9.180275 2.175872 10.332376 1.106114 2.133506 4.415813 5.157302 5.287847 6.980640 6.883897 4.565566 4.735830 7.814094 7.734120 2.858200 2.595310 9.403579 9.338860 11.305682 10.405181 10.344797 1.808685 0.000000 5.791859 2.058935 3.802210 8.594303 9.761842 7.473469 10.956916 6.401160 12.168846 5.455412 13.392204 4.456219 3.312248 1.098436 9.088250 8.294256 9.495229 10.197204 8.020933 7.133306 10.722098 11.353533 5.958748 7.022462 11.949935 12.520789 14.256551 13.236820 13.756349 4.316681 5.144298 0.000000 5.941183 2.134478 2.721533 7.919556 9.209982 7.040992 10.234174 5.829339 11.551853 5.239444 12.643534 4.137023 2.729791 1.102818 8.314390 7.459098 9.056172 9.773681 7.750347 6.852540 9.880656 10.548137 5.157129 6.318465 11.423248 12.006211 13.577322 12.397210 12.938192 4.382940 4.529446 1.817515 0.000000 5.223042 2.132806 2.726567 7.273518 8.370961 6.303903 9.485039 5.390074 10.664224 4.767827 11.838207 4.124549 2.729475 1.102650 7.878498 6.849678 8.031611 8.926070 7.013891 5.859690 9.163331 9.961543 4.774513 6.153115 10.393939 11.105002 12.690703 11.617212 12.260247 4.389965 4.856051 1.816714 1.798500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.779696"
                                 y3="2.135058"
                                 z3="-0.831808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.874502"
                                 y3="-0.347672"
                                 z3="-0.337473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.074701"
                                 y3="-1.519605"
                                 z3="0.565124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.909093"
                                 y3="0.095827"
                                 z3="0.460106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.202248"
                                 y3="0.290356"
                                 z3="-0.36347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.686863"
                                 y3="0.80525"
                                 z3="-0.162784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.431336"
                                 y3="-0.416997"
                                 z3="0.249863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.599907"
                                 y3="0.579983"
                                 z3="0.651819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.722335"
                                 y3="-0.228623"
                                 z3="-0.579524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.825007"
                                 y3="1.296371"
                                 z3="0.102286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.945358"
                                 y3="-0.940504"
                                 z3="0.037947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.183813"
                                 y3="0.9481"
                                 z3="0.766074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.666364"
                                 y3="-0.435129"
                                 z3="0.349343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.435312"
                                 y3="-1.636893"
                                 z3="-0.818144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.073238"
                                 y3="0.474587"
                                 z3="1.491216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.698707"
                                 y3="-0.989848"
                                 z3="0.557746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.038347"
                                 y3="-0.087685"
                                 z3="-1.394273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.414305"
                                 y3="1.375617"
                                 z3="-0.461517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.882031"
                                 y3="1.891215"
                                 z3="-0.250305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.529813"
                                 y3="0.441234"
                                 z3="-1.197016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.218691"
                                 y3="-1.502055"
                                 z3="0.351563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.600625"
                                 y3="-0.036379"
                                 z3="1.279186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.847661"
                                 y3="-0.498348"
                                 z3="0.739512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.459791"
                                 y3="0.925711"
                                 z3="1.700223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.551977"
                                 y3="-0.607954"
                                 z3="-1.607846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.935386"
                                 y3="0.855286"
                                 z3="-0.680099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.854479"
                                 y3="-0.789466"
                                 z3="-0.572885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.770104"
                                 y3="-2.030027"
                                 z3="0.119652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.154483"
                                 y3="-0.558519"
                                 z3="1.055259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.929167"
                                 y3="1.705383"
                                 z3="0.48375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.049913"
                                 y3="0.93517"
                                 z3="1.863977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.370794"
                                 y3="-1.361442"
                                 z3="-1.323675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.623609"
                                 y3="-2.311631"
                                 z3="0.033608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.731049"
                                 y3="-2.119548"
                                 z3="-1.515921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6393236 0.1615438 0.1535355</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= 7750 NPrTT= 38580 LenC2= 6429 LenP2D= 20597.</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= 180 RedAO= T EigKep= 1.73D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 170 170 170 170 171 MxSgAt= 34 MxSgA2= 34.</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">-655.585985815625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.712666101207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126680285582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.814921776947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102255675740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.144884251278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670037525669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.940725441388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.795841190110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.978159482111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037434040722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.992965973452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014806491342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993271744752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305771300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993292271356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020526604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993294844018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002572662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283763891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011080127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283820623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283795442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283837358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283840155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283840192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283840214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-655.993283840214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-655.993283840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.527071955913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.231583962719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.072307310110e+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=135773257.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118282 IEndB=      118282 NGot=   939524096 MDV=   806715620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715620 LenY=   806682779</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=  16290 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523572 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=135664972.</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= 16290 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.42D+02 3.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 5.44D+01 2.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 9.55D-02 4.28D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 4.16D-05 6.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 2.25D-09 4.33D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 9.30D-14 2.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 458 with 105 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 130.24 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">166.003 3.572 117.727 4.423 -3.951 106.979</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.424 -1.641 216.111 11.638 -23.649 190.931</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">PT1375.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T07:52:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82025 -18.77284 -18.76639 -10.04408 -10.00195 -9.95818 -9.92789 -9.90578 -9.88983 -9.88752 -9.88496 -9.88390 -9.88303 -9.87671 -1.02063 -0.96259 -0.94238 -0.73613 -0.72338 -0.70450 -0.67172 -0.65309 -0.61389 -0.56062 -0.52623 -0.51325 -0.50874 -0.48136 -0.46169 -0.44317 -0.42756 -0.42464 -0.41463 -0.40665 -0.39161 -0.38662 -0.37300 -0.37028 -0.36514 -0.35557 -0.34315 -0.33758 -0.32343 -0.32035 -0.31804 -0.31175 -0.29473 -0.29195 -0.27694 -0.27666 -0.26987 -0.26912 -0.26437 -0.24011 -0.20939</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.07860 -0.05134 0.03294 0.07850 0.08435 0.09094 0.09313 0.10301 0.11469 0.12101 0.12852 0.13842 0.14360 0.14604 0.15063 0.15815 0.16088 0.16468 0.16694 0.17029 0.17385 0.18186 0.18590 0.18995 0.19879 0.20280 0.20478 0.21381 0.21543 0.22318 0.23212 0.24109 0.24429 0.24798 0.25142 0.26073 0.26453 0.27933 0.28198 0.28863 0.30343 0.30961 0.31173 0.31532 0.32411 0.34874 0.35377 0.36073 0.36883 0.38132 0.38920 0.39072 0.41127 0.41716 0.43711 0.44568 0.46104 0.46843 0.47173 0.49018 0.49897 0.50668 0.50775 0.52650 0.54132 0.54941 0.57809 0.64006 0.66879 0.68893 0.70097 0.73587 0.77562 0.78052 0.82372 0.83709 0.83942 0.84735 0.86845 0.88113 0.90354 0.92213 0.95253 0.96832 0.98239 0.99464 0.99781 1.01381 1.02117 1.03849 1.04221 1.06160 1.07562 1.08698 1.09605 1.11346 1.12510 1.14023 1.16121 1.16557 1.18780 1.21485 1.21856 1.24329 1.30530 1.34130 1.41494 1.52850 1.61016 1.67578 1.68845 22.35800 22.48105 22.49346 22.51754 22.56965 22.60879 22.61831 22.64485 22.67115 22.68634 22.69159 41.48117 41.51400 41.53255</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.188741 -0.252575 -0.245224 -0.369278 -0.372625 -0.376098 -0.352518 -0.511820 -0.356351 0.198231 -0.696449 -0.590114 0.267296 -0.504560 0.186351 0.193942 0.191791 0.191560 0.218324 0.211762 0.187840 0.186931 0.283892 0.229896 0.195512 0.195391 0.215488 0.209759 0.209375 0.274986 0.240960 0.238303 0.242915 0.245850</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.188741 -0.252575 -0.245224 0.011015 0.010725 0.053987 0.022252 0.001968 0.034552 0.198231 -0.061828 -0.074168 0.267296 0.222509</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">-4.19363051e-01 -5.10077859e-01 5.28485710e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66003340e+02 3.57199556e+00 1.17726980e+02 4.42270564e+00 -3.95114049e+00 1.06979151e+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">-28.8694 -2.0408 -0.0004 -0.0002 0.0005 4.0170 7.3796 20.6087 28.9571</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">-24.4642 19.9363 28.9148 45.0831 57.9507 69.2719 81.4466 85.4263 117.8082 134.8537 140.2254 150.8309 183.2331 216.5650 226.8296 256.1976 277.2759 353.5459 406.5245 412.5183 467.7611 486.9293 542.6659 631.0467 689.3095 719.2165 727.2166 757.3710 798.7026 820.1469 844.7057 888.3138 904.4477 926.7109 959.6289 992.2951 1000.6038 1031.2714 1051.3818 1071.0549 1081.1509 1084.9830 1100.3344 1112.6097 1120.5504 1133.6665 1148.8876 1185.7293 1209.8942 1222.8046 1232.9299 1262.6776 1274.0183 1279.8863 1281.1389 1291.7636 1293.1280 1317.0868 1347.6794 1355.8473 1364.5406 1388.6942 1420.8396 1430.9164 1438.6707 1452.1559 1461.0143 1462.0330 1462.4386 1467.0681 1474.6952 1476.8717 1482.5416 1488.0495 1624.0597 1643.0311 2948.3824 2950.2782 2950.8407 2958.6731 2967.9797 2971.0041 2984.9394 2989.3538 2994.5957 2998.8303 3007.4329 3014.4525 3018.5153 3033.4682 3053.8723 3067.3437 3069.9078 3110.6582 3125.5180 3154.7624</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">1.7126 3.7299 4.8588 4.9027 3.8009 2.4188 1.9481 1.1631 3.0896 1.8995 2.8793 3.1064 4.2821 4.3836 1.1261 3.8586 3.4332 4.3395 2.3627 3.3878 3.2189 2.7759 4.6518 3.9340 2.7486 1.0942 1.2011 1.3797 2.1782 2.6657 2.1263 1.8948 1.4590 2.0828 4.9565 1.2152 4.2157 3.0235 3.2546 2.0620 2.1397 2.1109 1.5114 1.2758 2.6148 3.1574 1.4376 1.7312 1.4958 1.3515 1.3939 1.3099 1.2768 1.1261 1.3846 1.0983 1.1318 1.4270 1.5563 1.6663 1.7335 1.2176 1.1803 1.0947 1.0952 1.0501 1.0727 1.0689 1.0508 1.0760 1.0769 1.0427 1.0826 1.0896 8.7477 8.4527 1.0625 1.0595 1.0590 1.0592 1.0584 1.0369 1.0967 1.0606 1.0981 1.0954 1.0295 1.1030 1.0627 1.1043 1.1032 1.1007 1.0992 1.1047 1.0996 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0006 0.0009 0.0024 0.0059 0.0075 0.0068 0.0076 0.0050 0.0253 0.0204 0.0334 0.0416 0.0847 0.1211 0.0341 0.1492 0.1555 0.3196 0.2301 0.3397 0.4150 0.3878 0.8071 0.9230 0.7695 0.3335 0.3742 0.4663 0.8187 1.0564 0.8939 0.8809 0.7032 1.0539 2.6892 0.7050 2.4868 1.8945 2.1197 1.3936 1.4736 1.4641 1.0781 0.9305 1.9344 2.3909 1.1180 1.4341 1.2901 1.1907 1.2484 1.2305 1.2210 1.0869 1.3390 1.0798 1.1150 1.4585 1.6653 1.8048 1.9017 1.3835 1.4039 1.3206 1.3355 1.3047 1.3490 1.3462 1.3241 1.3645 1.3798 1.3399 1.4020 1.4215 13.5940 13.4443 5.4420 5.4335 5.4329 5.4627 5.4929 5.3926 5.7573 5.5840 5.8018 5.8042 5.4862 5.9053 5.7050 5.9874 6.0619 6.1015 6.1036 6.2981 6.3292 6.4792</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.1102 0.4768 1.9436 2.4015 2.7890 1.2271 0.2960 0.5580 0.0687 0.0100 2.3015 1.3053 5.9024 6.4130 0.0028 1.0682 21.6262 1.5347 2.9720 5.2217 3.4687 0.1313 8.1550 8.5428 6.0856 13.7396 1.8343 4.8116 8.3627 2.9358 1.3503 2.9971 4.7528 12.5600 13.2120 2.0687 0.2780 4.1659 2.0177 36.9899 1.2312 25.9633 2.1442 0.0108 48.9004 341.4262 11.3943 1.6718 34.8363 38.5583 5.6936 41.1226 19.7423 7.6884 83.3303 6.9713 1.7648 11.7069 15.4312 0.7754 21.3826 11.8428 21.1115 27.9179 28.2144 14.9722 0.0474 0.2760 12.4950 1.9021 1.5074 12.3092 5.1313 25.0454 259.2136 49.9767 7.1066 4.3342 3.5827 27.7871 110.7099 34.1146 1.2101 34.3065 1.4826 1.1464 28.6847 0.8732 3.8253 58.9424 75.0761 100.7311 54.9559 24.5693 2.5877 14.6675</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.02 -0.01 -0.04 -0.03 0.00 0.04 -0.01 0.01 0.01 -0.01 -0.07 -0.06 0.03 0.05 0.03 0.02 0.02 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 -0.05 0.05 0.11 0.09 0.01 -0.01 -0.04 0.00 -0.03 0.01 0.01 0.01 -0.03 -0.01 0.01 0.01 -0.05 -0.01 0.08 -0.05 -0.21 0.01 -0.01 -0.08 -0.22 0.07 0.23 -0.04 0.05 0.07 0.23 0.04 0.02 0.10 0.03 0.13 -0.05 -0.01 -0.09 -0.27 -0.08 -0.28 0.05 0.00 -0.04 -0.12 -0.03 -0.10 -0.03 0.11 0.34 -0.01 0.05 0.14 0.34 0.05 0.12 0.10 0.00 -0.05 -0.26 -0.07 -0.26 0.11 0.01 0.01 -0.05 0.01 0.04 -0.03 -0.06 -0.01 0.10 -0.03 0.01 0.10 -0.07 -0.03 0.07 -0.03 0.06 0.01 0.11 -0.09 -0.10 0.05 0.02 0.15 -0.04 0.05 0.02 -0.03 0.06 0.03 -0.02 0.11 0.05 -0.06 -0.05 -0.03 -0.02 0.10 0.04 -0.05 -0.03 0.00 -0.03 0.07 0.01 -0.09 -0.17 -0.09 -0.04 0.03 -0.02 0.04 -0.01 0.03 0.20 -0.13 -0.08 -0.03 -0.01 0.04 -0.06 0.05 -0.04 -0.05 0.16 0.00 0.02 0.06 0.12 0.01 0.11 0.09 -0.03 0.15 0.03 -0.11 -0.05 -0.14 -0.05 -0.16 0.01 0.00 0.10 0.06 -0.04 0.12 0.03 -0.07 0.11 -0.05 0.01 -0.03 0.13 -0.08 -0.15 -0.06 -0.16 -0.17 -0.22 -0.08 -0.31 -0.04 -0.06 -0.01 -0.07 -0.07 0.09 -0.01 0.25 -0.19 -0.21 0.11 -0.08 -0.05 0.29 -0.17 0.04 0.02 -0.07 0.00 0.09 0.09 -0.13 -0.17 0.01 0.28 -0.01 -0.11 -0.04 -0.02 -0.07 -0.04 -0.02 -0.13 -0.03 0.01 -0.02 -0.04 -0.01 -0.08 0.01 0.02 0.10 0.00 0.00 -0.05 0.02 0.05 0.16 -0.01 0.00 0.03 0.06 -0.05 0.04 0.10 0.08 0.10 -0.16 -0.02 -0.11 -0.04 0.01 -0.12 -0.04 0.00 -0.08 -0.04 -0.06 -0.06 -0.04 -0.02 -0.14 -0.08 -0.05 -0.17 -0.02 0.08 -0.04 -0.09 -0.03 -0.05 -0.02 -0.04 -0.07 0.04 0.03 -0.06 -0.01 0.07 0.12 -0.02 -0.06 0.12 0.04 0.06 0.25 0.03 0.13 0.14 -0.06 0.00 0.13 0.02 0.03 0.05 0.05 0.03 0.04 0.06 0.23 0.15 -0.41 -0.20 0.19 -0.15 0.20 -0.03 0.06 0.00 0.26 0.18 0.03 -0.05 0.02 0.08 0.02 0.01 -0.06 -0.10 -0.17 -0.04 -0.11 -0.14 -0.04 -0.03 -0.14 -0.06 -0.06 -0.05 -0.02 -0.03 -0.10 0.00 -0.04 0.05 -0.01 0.09 0.03 -0.01 0.09 0.21 -0.01 0.02 -0.01 0.04 0.00 0.01 0.07 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                        <array dataType="xsd:double" id="a1.67" size="3">-0.000004939 0.000003444 0.000001190</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.696917"
                        y3="0.055421"
                        z3="0.154361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.888762"
                        y3="1.1070"
                        z3="1.180103"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.119683"
                        y3="0.527084"
                        z3="-0.247495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.384488"
                        y3="-0.360963"
                        z3="-0.244593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.889624"
                        y3="-0.18011"
                        z3="-0.857374"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.621079"
                        y3="0.336232"
                        z3="0.36528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.369774"
                        y3="0.704857"
                        z3="-0.828223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.883384"
                        y3="-0.556254"
                        z3="0.375277"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.599781"
                        y3="0.068351"
                        z3="-1.459104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.113979"
                        y3="0.146074"
                        z3="0.988629"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.939385"
                        y3="0.831543"
                        z3="-1.282298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.465719"
                        y3="0.705765"
                        z3="0.141428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.301922"
                        y3="-0.148603"
                        z3="1.495996"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.330474"
                        y3="1.459718"
                        z3="-0.812607"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.890842"
                        y3="0.839288"
                        z3="0.793008"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.173966"
                        y3="-1.293443"
                        z3="0.319761"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.614974"
                        y3="-0.673542"
                        z3="-1.284566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.10365"
                        y3="-0.481942"
                        z3="-1.900523"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.686106"
                        y3="-1.118886"
                        z3="-0.305931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.390147"
                        y3="0.652373"
                        z3="1.404335"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.83698"
                        y3="1.266585"
                        z3="-0.20117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.636173"
                        y3="1.007128"
                        z3="0.205959"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.183015"
                        y3="1.66162"
                        z3="-1.364913"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.666478"
                        y3="-1.485838"
                        z3="0.940242"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.11474"
                        y3="-0.871084"
                        z3="-0.662857"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.002259"
                        y3="-0.512222"
                        z3="0.982777"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.919555"
                        y3="0.442228"
                        z3="2.036934"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.369253"
                        y3="1.063063"
                        z3="0.42424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.679142"
                        y3="0.433279"
                        z3="-1.991439"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.764345"
                        y3="1.906256"
                        z3="-1.476825"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.24999"
                        y3="-0.666483"
                        z3="1.297178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.471711"
                        y3="0.823098"
                        z3="1.989126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.63464"
                        y3="-0.763101"
                        z3="2.122864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,7,5,4,6,8,12,10,13,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
