<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108382</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.3125" y3="0.3330" z3="0.0219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0138"
                        y3="2.1629"
                        z3="-0.2647"/>
                  <atom elementType="C" id="a3" x3="1.9179" y3="0.0713" z3="0.3008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5968"
                        y3="0.7753"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.0317"
                        y3="-1.2187"
                        z3="-0.5117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5994"
                        y3="-0.1340"
                        z3="0.2790"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9222"
                        y3="0.5862"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3895"
                        y3="-1.8940"
                        z3="-0.3344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1165"
                        y3="-0.3385"
                        z3="0.2523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1057"
                        y3="0.9656"
                        z3="-0.0160"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.3563"
                        y3="-1.0352"
                        z3="0.4620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.4654"
                        y3="0.3092"
                        z3="-0.0737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.6530"
                        y3="-0.6383"
                        z3="0.1012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.9678"
                        y3="0.0551"
                        z3="-0.2220"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9521"
                        y3="-0.1495"
                        z3="1.3754"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5169"
                        y3="1.6834"
                        z3="0.6096"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.5725"
                        y3="1.1044"
                        z3="-1.0488"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8767"
                        y3="-1.0094"
                        z3="-1.5783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2698"
                        y3="-1.9479"
                        z3="-0.2185"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5764"
                        y3="-1.0189"
                        z3="-0.3643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.5721"
                        y3="-0.4783"
                        z3="1.3197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0042"
                        y3="1.4697"
                        z3="0.6514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9412"
                        y3="0.9395"
                        z3="-1.0311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2798"
                        y3="-2.8730"
                        z3="0.1457"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8103"
                        y3="-2.0814"
                        z3="-1.3301"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1166"
                        y3="-0.6629"
                        z3="1.3002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0028"
                        y3="-1.2429"
                        z3="-0.3586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1402"
                        y3="-1.0667"
                        z3="1.5363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.3807"
                        y3="-1.3972"
                        z3="0.3272"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4469"
                        y3="0.6731"
                        z3="-1.1087"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6029"
                        y3="1.1885"
                        z3="0.5679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6833"
                        y3="-1.0082"
                        z3="1.1325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.5326"
                        y3="-1.5092"
                        z3="-0.5534"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.1316"
                        y3="0.9130"
                        z3="0.4380"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.9799"
                        y3="0.4102"
                        z3="-1.2574"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.8040"
                        y3="-0.6388"
                        z3="-0.0910"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;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-18320.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=000108382.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000108382</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 10 4 5 10 15 6 16 17 8 18 19 7 20 21 9 22 23 11 24 25 12 26 27 28 29 13 30 31 14 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3631 1.4379 1.2263 1.5272 1.5288 1.5202 1.0976 1.5286 1.0976 1.0979 1.5268 1.0979 1.0946 1.5305 1.0943 1.0965 1.5302 1.0965 1.0968 1.5187 1.0959 1.0971 1.5314 1.097 1.0973 1.0963 1.0948 1.5293 1.0973 1.0971 1.5212 1.096 1.0961 1.0947 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 4 4 4 5 5 10 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 7 7 20 6 6 6 9 9 22 5 5 5 11 11 24 7 7 7 12 12 26 1 1 2 1 1 1 8 8 28 9 9 9 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 5 10 15 10 15 15 6 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 8 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">118.4946 110.3704 111.3113 108.2769 109.1156 110.3815 107.3392 111.4909 109.514 110.2574 109.4465 109.6421 106.3539 112.1911 110.1777 111.589 108.8248 107.0526 106.7945 111.3347 110.8946 109.9739 107.1132 109.7481 107.669 111.2069 109.8395 109.5545 109.5343 109.439 107.1779 112.1427 110.9146 108.1354 109.8255 109.1686 106.4634 113.4383 109.381 109.1463 109.1682 108.744 106.7443 121.6754 114.3903 123.9226 110.9881 108.7398 107.7845 111.848 110.1273 107.1937 113.4296 109.0385 108.9571 109.0531 109.4111 106.7339 111.3765 109.7656 109.7957 109.2602 109.2827 107.2664 111.0053 111.0012 110.2389 108.3235 108.0813 108.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">11 11 10 10 10 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">2 3 8 28 29 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 11 24 25 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">173.3127 -5.4928 53.6266 -69.8125 174.2978 57.1137 178.3884 -64.9181 178.4333 -60.292 56.4016 -63.8085 57.4662 174.1597 174.9859 53.5747 -64.8806 52.3707 -69.0405 172.5042 -65.3559 173.2329 54.7776 -169.8561 11.3691 -47.8068 133.4184 71.8202 -106.9546 178.6209 -62.2189 56.7559 57.3069 176.4671 -64.558 -58.9928 60.1674 179.1423 -7.2298 115.9657 -127.648 114.9542 -121.8503 -5.464 -129.9663 -6.7708 109.6155 178.4499 -60.1316 57.3424 57.0583 178.4768 -64.0492 -59.5543 61.8642 179.3382 -177.0513 60.8162 -55.6343 61.3519 -60.7805 -177.231 -55.8761 -178.0086 65.5409 -44.3414 77.296 -163.6172 -168.1479 -46.5105 72.5763 75.4756 -162.887 -43.8002 176.9706 55.2413 -60.9 -60.7787 177.492 61.3507 55.3285 -66.4009 177.4578 179.4817 58.3464 -59.3344 -58.7971 -179.9324 62.3868 57.6051 -63.5301 178.789 -60.275 60.2638 179.9955 61.155 -178.3062 -58.5746 178.242 -61.2191 58.5125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7124 LenP2D= 23099.</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= 184 RedAO= T EigKep= 1.35D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 14 out of a maximum of 216</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="102">0.00063 0.00200 0.00291 0.00350 0.00366 0.00378 0.00386 0.00481 0.00856 0.01275 0.02459 0.02922 0.03452 0.03453 0.03462 0.03533 0.03551 0.03570 0.03704 0.04228 0.04680 0.04780 0.04810 0.04811 0.04818 0.04863 0.04870 0.05054 0.05255 0.05332 0.05535 0.05617 0.06196 0.06717 0.08066 0.08253 0.08344 0.08430 0.08445 0.08470 0.08473 0.08631 0.08672 0.11118 0.11513 0.12219 0.12266 0.12284 0.12307 0.12309 0.12370 0.12605 0.16000 0.16004 0.16037 0.16183 0.19542 0.19990 0.21342 0.21785 0.21854 0.21910 0.21997 0.22074 0.24032 0.24386 0.27682 0.28322 0.28859 0.29315 0.29357 0.29421 0.29534 0.29635 0.29909 0.30293 0.31735 0.32902 0.33909 0.33940 0.33968 0.33977 0.33993 0.33997 0.34011 0.34028 0.34048 0.34072 0.34086 0.34109 0.34122 0.34193 0.34218 0.34242 0.34274 0.34279 0.34298 0.34313 0.34493 0.36290 0.46379 0.93317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.81185493D-10.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00021418 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.66711 2.81693 2.35429 2.91953 2.95867 2.90100 2.10392 2.91940 2.09107 2.09391 2.94124 2.08926 2.08710 2.92088 2.09596 2.09976 2.91989 2.09721 2.09772 2.90053 2.08983 2.08870 2.92054 2.09849 2.09851 2.09431 2.08066 2.92105 2.09813 2.09794 2.91810 2.09641 2.09644 2.09080 2.09097 2.08936 2.03005 1.97662 1.93771 1.89001 1.94158 1.86906 1.84168 1.98449 1.89705 1.89951 1.91149 1.91967 1.84640 1.96581 1.89503 1.88766 1.91958 1.92921 1.86325 1.96299 1.92639 1.91107 1.89854 1.90408 1.85765 1.97862 1.90586 1.90593 1.90848 1.90771 1.85305 1.93301 1.94082 1.92683 1.91239 1.87932 1.86939 1.97664 1.90799 1.90867 1.90612 1.90612 1.85430 2.06967 2.01260 2.20054 1.90652 1.90725 1.82155 1.95426 1.96703 1.90203 1.97883 1.90795 1.90727 1.90607 1.90610 1.85344 1.97149 1.90531 1.90566 1.91156 1.91181 1.85432 1.93628 1.93679 1.94713 1.87783 1.88167 1.88137 -3.06505 0.10438 0.87516 -1.26825 2.98270 1.08623 -3.06308 -1.06001 -2.99804 -0.86417 1.13890 -0.98393 1.14994 -3.13017 2.84041 0.71012 -1.30549 0.64356 -1.48673 2.78085 -1.36054 2.79237 0.77676 -3.10237 0.06948 -0.88411 2.28774 1.13692 -1.97441 3.07145 -1.08797 0.95146 0.94557 3.06934 -1.17442 -1.07658 1.04718 3.08661 0.28071 2.41156 -1.79915 2.39707 -1.75527 0.31721 -1.83303 0.29781 2.37029 3.13455 -1.01619 1.00304 0.99502 3.12747 -1.13649 -1.02466 1.10779 3.12702 3.13614 1.00652 -1.01693 1.00515 -1.12447 3.13527 -1.01653 3.13704 1.11359 -1.05399 1.06110 -3.07023 3.08180 -1.08629 1.06556 1.05429 -3.11380 -0.96194 3.14145 1.01044 -1.01117 -1.01107 3.14110 1.11949 1.00991 -1.12110 3.14047 3.13555 1.00439 -1.01591 -1.01558 3.13645 1.11615 1.00433 -1.12682 3.13606 -1.04504 1.04155 3.13984 1.08260 -3.11399 -1.01571 3.10987 -1.08672 1.01156</array>
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                     </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">0.000005 0.000001 0.001131 0.000214</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.153177e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 10 4 5 10 15 6 16 17 8 18 19 7 20 21 9 22 23 11 24 25 12 26 27 28 29 13 30 31 14 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4114 1.4907 1.2458 1.5449 1.5657 1.5351 1.1133 1.5449 1.1065 1.1081 1.5564 1.1056 1.1044 1.5457 1.1091 1.1111 1.5451 1.1098 1.1101 1.5349 1.1059 1.1053 1.5455 1.1105 1.1105 1.1083 1.101 1.5458 1.1103 1.1102 1.5442 1.1094 1.1094 1.1064 1.1065 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">10 4 4 4 5 5 10 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 7 7 20 6 6 6 9 9 22 5 5 5 11 11 24 7 7 7 12 12 26 1 1 2 1 1 1 8 8 28 9 9 9 13 13 30 12 12 12 14 14 32 13 13 13 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 5 10 15 10 15 15 6 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 2 3 3 8 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">116.3133 113.2519 111.0224 108.2898 111.2441 107.0891 105.5203 113.7032 108.6929 108.8338 109.5203 109.9892 105.7909 112.6326 108.5774 108.1548 109.9838 110.5355 106.7561 112.4708 110.3741 109.4964 108.7783 109.0958 106.4358 113.3666 109.1976 109.2016 109.3477 109.3035 106.1718 110.7532 111.201 110.3993 109.5722 107.677 107.1082 113.2531 109.3199 109.3589 109.2125 109.2129 106.2435 118.5831 115.3133 126.0818 109.2354 109.2775 104.3669 111.9708 112.7027 108.9781 113.3786 109.3173 109.2784 109.2095 109.2116 106.1944 112.9582 109.166 109.1864 109.5242 109.5384 106.245 110.9406 110.9699 111.5622 107.5919 107.8118 107.7948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">11 11 10 10 10 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 12 12 12 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">2 3 8 28 29 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 7 20 21 7 20 21 7 20 21 11 24 25 11 24 25 11 24 25 9 22 23 9 22 23 9 22 23 12 26 27 12 26 27 12 26 27 1 28 29 1 28 29 1 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-175.6146 5.9808 50.1428 -72.6656 170.8961 62.2362 -175.5017 -60.7341 -171.7752 -49.5132 65.2544 -56.3753 65.8868 -179.3457 162.7433 40.6872 -74.7988 36.873 -85.1831 159.3309 -77.9531 159.9908 44.5048 -177.7524 3.9811 -50.6556 131.078 65.1409 -113.1256 175.9814 -62.3361 54.5147 54.1774 175.86 -67.2893 -61.6836 59.999 176.8497 16.0838 138.1723 -103.0837 137.342 -100.5695 18.1745 -105.0251 17.0634 135.8074 179.5964 -58.2234 57.4701 57.0103 179.1906 -65.116 -58.7088 63.4715 179.1649 179.6874 57.6693 -58.2658 57.5907 -64.4274 179.6375 -58.243 179.7389 63.8038 -60.3894 60.7966 -175.9112 176.5741 -62.2399 61.0523 60.4065 -178.4075 -55.1153 179.9917 57.8937 -57.936 -57.9303 179.9718 64.142 57.8634 -64.2346 179.9357 179.6536 57.5475 -58.2074 -58.1884 179.7055 63.9505 57.5441 -64.562 179.6831 -59.8762 59.6767 179.8994 62.0287 -178.4185 -58.1957 178.1825 -62.2647</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="4.3125" y3="0.3330" z3="0.0219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.0138"
                                 y3="2.1629"
                                 z3="-0.2647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.9179" y3="0.0713" z3="0.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.5968"
                                 y3="0.7753"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.0317"
                                 y3="-1.2187"
                                 z3="-0.5117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5994"
                                 y3="-0.1340"
                                 z3="0.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9222"
                                 y3="0.5862"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3895"
                                 y3="-1.8940"
                                 z3="-0.3344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1165"
                                 y3="-0.3385"
                                 z3="0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1057"
                                 y3="0.9656"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.3563"
                                 y3="-1.0352"
                                 z3="0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4654"
                                 y3="0.3092"
                                 z3="-0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.6530"
                                 y3="-0.6383"
                                 z3="0.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.9678"
                                 y3="0.0551"
                                 z3="-0.2220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9521"
                                 y3="-0.1495"
                                 z3="1.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5169"
                                 y3="1.6834"
                                 z3="0.6096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.5725"
                                 y3="1.1044"
                                 z3="-1.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8767"
                                 y3="-1.0094"
                                 z3="-1.5783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2698"
                                 y3="-1.9479"
                                 z3="-0.2185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.5764"
                                 y3="-1.0189"
                                 z3="-0.3643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.5721"
                                 y3="-0.4783"
                                 z3="1.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0042"
                                 y3="1.4697"
                                 z3="0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.9412"
                                 y3="0.9395"
                                 z3="-1.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2798"
                                 y3="-2.8730"
                                 z3="0.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.8103"
                                 y3="-2.0814"
                                 z3="-1.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.1166"
                                 y3="-0.6629"
                                 z3="1.3002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0028"
                                 y3="-1.2429"
                                 z3="-0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1402"
                                 y3="-1.0667"
                                 z3="1.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.3807"
                                 y3="-1.3972"
                                 z3="0.3272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.4469"
                                 y3="0.6731"
                                 z3="-1.1087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6029"
                                 y3="1.1885"
                                 z3="0.5679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6833"
                                 y3="-1.0082"
                                 z3="1.1325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.5326"
                                 y3="-1.5092"
                                 z3="-0.5534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.1316"
                                 y3="0.9130"
                                 z3="0.4380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.9799"
                                 y3="0.4102"
                                 z3="-1.2574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.8040"
                                 y3="-0.6388"
                                 z3="-0.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.262144 0.000000 2.424950 2.428081 0.000000 3.742007 2.799373 1.527229 0.000000 2.809724 3.529978 1.528793 2.508999 0.000000 4.940744 4.315851 2.525752 1.528566 2.953721 0.000000 6.239857 5.188830 3.885582 2.526103 4.377230 1.530496 0.000000 2.436885 4.074855 2.536038 3.877502 1.526790 4.402861 5.872152 0.000000 7.462844 6.641150 5.051284 3.885056 5.278486 2.525535 1.530211 6.715045 0.000000 1.363079 1.226305 1.520199 2.516147 2.484021 3.876069 5.042247 2.891234 6.363052 0.000000 1.437907 3.543761 2.682559 4.198424 2.526960 5.040299 6.500418 1.518714 7.508136 2.407423 0.000000 8.778453 7.707861 6.398700 5.084123 6.688694 3.907273 2.559516 8.162200 1.531445 7.599720 8.939618 0.000000 10.013037 9.115592 7.606701 6.408499 7.730920 5.081811 3.927738 9.139657 2.558621 8.905114 10.023662 1.529294 0.000000 11.286358 10.201813 8.901081 7.601999 9.093816 6.390875 5.078645 10.539701 3.900307 10.116662 11.397011 2.519636 1.521171 0.000000 2.763378 3.027264 1.097583 2.142078 2.170408 2.777136 4.174171 2.834222 5.194976 2.123731 2.720100 6.595044 7.726581 9.064114 0.000000 4.071308 2.688648 2.158014 1.097596 3.460364 2.158325 2.741544 4.684096 4.173408 2.758351 4.706757 5.213314 6.611840 7.704781 2.450667 0.000000 3.965987 2.774019 2.167675 1.097869 2.795449 2.161027 2.758076 4.175675 4.169358 2.739168 4.601907 5.192649 6.566304 7.657725 3.058154 1.757448 0.000000 3.208707 3.616909 2.168093 2.703510 1.097938 3.216669 4.414870 2.149039 5.360340 2.802115 3.211216 6.650170 7.723653 9.010987 3.077248 3.726545 2.539578 0.000000 3.810291 4.465686 2.183317 2.813494 1.094619 2.651725 4.081841 2.123550 4.695897 3.449640 3.289770 6.165062 7.052831 8.477622 2.498058 3.799862 3.239160 1.760161 0.000000 5.087055 4.798261 2.802218 2.174174 2.619892 1.094263 2.127313 4.061411 2.700972 4.197310 5.001456 4.119784 5.112085 6.482570 3.189941 3.073469 2.509365 2.737076 2.071896 0.000000 5.118770 4.727043 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1.756715 0.000000 7.603775 6.929348 5.184982 4.189595 5.486063 2.767468 2.158460 6.820327 1.096964 6.565167 7.528972 2.156813 2.805625 4.202899 5.095189 4.379997 4.717055 5.773982 4.816449 3.057763 2.551262 2.491256 3.063366 6.865227 7.544042 0.000000 7.492787 6.914316 5.135681 4.142177 5.036885 2.722595 2.155699 6.425420 1.097299 6.504508 7.407623 2.151600 2.756904 4.174289 5.362212 4.678561 4.332316 5.035048 4.332639 2.436724 3.051165 3.061944 2.518357 6.510193 6.932909 1.760957 0.000000 2.069361 3.865578 2.785699 4.279497 2.943328 4.991447 6.467088 2.178875 7.405311 2.758635 1.096272 8.862367 9.907058 11.302111 2.378009 4.642211 4.911711 3.850643 3.477791 5.085359 4.753830 6.705969 6.899261 2.436550 3.058545 7.271860 7.392168 0.000000 2.056174 4.315886 3.761406 5.264374 3.457082 6.112249 7.574212 2.156247 8.563227 3.297914 1.094811 10.000910 11.062077 12.445732 3.796153 5.764234 5.591973 4.007410 4.183367 6.009020 6.104528 7.928491 7.804830 2.573851 2.383470 8.584290 8.412919 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.6205 -11.2792 -0.3428 2.7260 -67.4289 17.6858 23.9719 4.3960 4.0595 1.6812</array>
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                  </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">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.778514"
                                 y3="-0.839744"
                                 z3="1.255855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.753984"
                                 y3="-1.456813"
                                 z3="-0.408069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.21246"
                                 y3="1.128927"
                                 z3="0.511892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.186657"
                                 y3="0.511388"
                                 z3="-1.163352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.002686"
                                 y3="-0.426003"
                                 z3="0.121139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.286170 0.000000 2.490265 2.482238 0.000000 3.825681 2.857670 1.544947 0.000000 2.952706 3.621870 1.565660 2.597684 0.000000 5.069680 4.385075 2.586978 1.544879 3.150478 0.000000 6.370697 5.252284 3.958759 2.569255 4.594409 1.545664 0.000000 2.466887 4.017267 2.597941 3.958704 1.556440 4.665146 6.130336 0.000000 7.645383 6.733559 5.168778 3.956813 5.571840 2.582821 1.545137 7.105615 0.000000 1.411372 1.245836 1.535142 2.538729 2.559245 3.930276 5.098385 2.867999 6.460231 0.000000 1.490657 3.607851 2.732709 4.269311 2.543904 5.170730 6.640243 1.534896 7.710723 2.465610 0.000000 8.942770 7.767222 6.507448 5.150191 6.993028 3.965163 2.580985 8.542834 1.545482 7.675964 9.135652 0.000000 10.224805 9.207387 7.751667 6.501263 8.095778 5.166172 3.965288 9.622916 2.583359 9.019960 10.273127 1.545753 0.000000 11.514111 10.308082 9.070342 7.726160 9.486062 6.506434 5.157007 11.030244 3.961467 10.249903 11.665294 2.576041 1.544194 0.000000 2.750350 3.098597 1.113349 2.169331 2.171474 2.790965 4.208022 2.960922 5.250898 2.123881 2.739169 6.643052 7.790687 9.154278 0.000000 4.040973 2.629510 2.169589 1.106547 3.537360 2.180255 2.767866 4.737739 4.224478 2.684324 4.741557 5.233646 6.652775 7.767680 2.523633 0.000000 4.113715 2.892793 2.172535 1.108050 2.836937 2.187409 2.834741 4.153771 4.268397 2.813196 4.670989 5.304246 6.708344 7.841010 3.083194 1.766222 0.000000 3.566072 3.813337 2.185531 2.692002 1.105589 3.249722 4.480830 2.195678 5.486650 3.002501 3.387388 6.804956 7.939202 9.264626 3.060539 3.716479 2.494130 0.000000 3.845692 4.544224 2.179146 2.946847 1.104448 2.936152 4.415174 2.201891 5.119387 3.469850 3.176220 6.615104 7.561575 9.018780 2.375884 3.926858 3.364214 1.773752 0.000000 5.301554 4.928760 2.868726 2.193153 2.833695 1.109136 2.173242 4.363264 2.796509 4.312680 5.165827 4.241785 5.270494 6.676096 3.179038 3.102494 2.533344 2.777799 2.402226 0.000000 5.169428 4.751925 2.795228 2.183372 3.454133 1.111147 2.178866 4.830747 2.815632 4.174408 5.130876 4.253510 5.287838 6.686884 2.537771 2.562165 3.102298 3.861651 3.046401 1.778266 0.000000 6.474038 5.122906 4.218631 2.795703 5.164681 2.179185 1.109796 6.634174 2.180668 5.152496 6.917978 2.807886 4.251997 5.270551 4.362480 2.534917 3.172055 5.157747 5.097144 3.089384 2.527744 0.000000 6.564507 5.266252 4.256295 2.789906 4.765526 2.179435 1.110064 6.293889 2.180294 5.248164 6.933192 2.812401 4.254641 5.278144 4.755895 3.062924 2.600538 4.398052 4.739738 2.533403 3.094344 1.774859 0.000000 3.426002 5.101053 3.452484 4.761587 2.211436 5.197055 6.691235 1.105892 7.480983 3.920246 2.171672 8.967161 9.915630 11.373754 3.610849 5.603855 5.013847 2.825627 2.363746 4.733725 5.253491 7.284828 6.914853 0.000000 2.683881 4.086646 3.211276 4.421400 2.200785 5.283125 6.644866 1.105294 7.701280 3.139110 2.146596 9.068268 10.202950 11.558400 3.814610 5.192555 4.351390 2.342580 3.017332 4.948490 5.625614 7.163528 6.634819 1.778718 0.000000 7.714834 6.984781 5.277513 4.250264 5.745453 2.810601 2.180812 7.212093 1.110473 6.615748 7.683780 2.179722 2.811539 4.248540 5.122573 4.441403 4.804507 5.865624 5.176876 3.115389 2.586285 2.539024 3.096376 7.514634 7.937123 0.000000 7.795870 7.092995 5.312857 4.249763 5.395858 2.815883 2.181325 6.906993 1.110484 6.694541 7.703951 2.179734 2.811026 4.251800 5.467696 4.764552 4.449687 5.215388 4.833215 2.572098 3.149042 3.096905 2.534854 7.164111 7.469151 1.776571 0.000000 2.130991 4.006133 2.779668 4.285151 2.823152 4.979548 6.473456 2.203861 7.430909 2.840328 1.108262 8.886366 9.949657 11.370255 2.337538 4.679063 4.922310 3.854501 3.138234 5.053651 4.705353 6.696734 6.937360 2.554771 3.090497 7.249853 7.479803 0.000000 2.061273 4.336742 3.815873 5.341236 3.522233 6.268588 7.736838 2.207417 8.804334 3.333566 1.101039 10.233612 11.362455 12.761002 3.808035 5.776680 5.678241 4.265613 4.127844 6.227552 6.217750 8.007090 8.003447 2.554067 2.487237 8.767830 8.771049 1.798386 0.000000 9.084595 7.778106 6.695363 5.265689 7.110523 4.254780 2.810058 8.665058 2.180940 7.778516 9.354245 1.110284 2.179779 2.804723 7.005531 5.396235 5.184886 6.754777 6.840245 4.440695 4.789567 3.129411 2.584496 9.139796 9.065052 3.095973 2.536228 9.233118 10.440270 0.000000 9.015205 7.679986 6.667284 5.266197 7.378907 4.251066 2.809737 8.909733 2.180361 7.710976 9.337422 1.110183 2.179732 2.799649 6.739544 5.113648 5.492526 7.268135 7.086625 4.775361 4.439617 2.579389 3.137267 9.416461 9.453965 2.534954 3.095542 9.047609 10.437337 1.775608 0.000000 10.272330 9.389228 7.819902 6.679784 8.210529 5.279019 4.249850 9.695996 2.807452 9.127826 10.247723 2.178537 1.109371 2.181807 7.700255 6.789504 7.057417 8.199896 7.594510 5.440640 5.164803 4.444444 4.785654 9.934818 10.376309 2.578564 3.128381 9.810137 11.328920 3.093786 2.535798 0.000000 10.338442 9.472993 7.849222 6.683677 7.976698 5.287377 4.253522 9.478387 2.812940 9.189468 10.269371 2.178814 1.109388 2.182003 7.939878 7.007981 6.824378 7.754575 7.372546 5.156039 5.474513 4.786508 4.445258 9.680492 10.029552 3.137707 2.583964 9.988071 11.338049 2.531965 3.093917 1.774830 0.000000 11.607135 10.282857 9.221568 7.842159 9.807686 6.719407 5.313504 11.349952 4.281853 10.314219 11.857594 2.842874 2.197703 1.106403 9.257820 7.726793 8.009724 9.645005 9.400592 7.059565 6.837956 5.192647 5.499099 11.761741 11.898204 4.467386 4.813952 11.528245 12.958412 3.169040 2.613276 2.546635 3.107980 0.000000 11.664884 10.358097 9.245586 7.844167 9.610939 6.725156 5.315141 11.162911 4.284914 10.367783 11.875711 2.841805 2.198141 1.106493 9.458513 7.918987 7.802300 9.266223 9.220846 6.840793 7.075710 5.488326 5.201950 11.546163 11.594413 4.813826 4.477177 11.680433 12.965756 2.617456 3.158874 3.108213 2.548886 1.785627 0.000000 12.411563 11.303141 9.945717 8.659381 10.285333 7.362679 6.097896 11.812488 4.781939 11.183582 12.477944 3.539834 2.204971 1.105641 9.979112 8.744742 8.809089 10.085862 9.737539 7.454340 7.468523 6.261980 6.267608 12.081253 12.372422 4.938434 4.940317 12.142097 13.567061 3.820344 3.817532 2.530950 2.529683 1.787444 1.787323 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0099613 0.1712653 0.1616562</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= 176 177 178 178 178 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7041 LenP2D= 22763.</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= 184 RedAO= T EigKep= 1.49D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 176 176 177 177 177 MxSgAt= 36 MxSgA2= 36.</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">-619.681293330193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.821545752111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140252421918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.930674631260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109128879149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.124383116113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.806291515147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.011276331163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.886893215050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.081558403101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070282071938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089691139628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008132736527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089956651863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265512235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089983302993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026651130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818099733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000165203260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089817796442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000303291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818422311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818564570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818597099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818598574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818598609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.089818598611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-620.089818599</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">6.177890098443e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.232221467375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.100209149988e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 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">-5.59207070e-01 -1.92566600e+00 4.34179385e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032383372 0.014683682 -0.009287934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833428 0.031215442 -0.009736848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007930706 0.005275575 -0.009092796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001525379 -0.000433792 0.004933195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000460997 -0.013071296 0.000638772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151575 0.010049705 -0.004564588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002036230 -0.006085532 0.004900447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006311803 -0.008938658 -0.008615930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003516367 0.003863051 -0.002237519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022922846 -0.013875255 0.011628995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003245933 -0.018812122 0.007317992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003930984 -0.003827387 0.001846235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002004954 0.004067693 -0.000503392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005723857 -0.002621920 0.000353311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000672493 -0.004713806 0.008030257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000178564 0.005207276 0.002137329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770956 0.001801590 -0.005380989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003712892 0.004728040 -0.003375565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007577082 0.001101991 0.001432646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236766 -0.007069933 -0.003338936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052827 -0.003568923 0.007816587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552979 0.007215725 0.003651842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298170 0.003264425 -0.007098444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001756732 -0.005113487 0.004296660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005574263 -0.002272528 -0.003371908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000266610 -0.003239591 0.007659027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001288765 -0.007323571 -0.004012049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879278 -0.000979892 0.007936316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005900707 0.003587809 -0.001138467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255526 0.003438209 -0.007444804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857840 0.006911636 0.003941160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983371 -0.003929627 0.007276442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133877 -0.006958707 -0.003689754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001635383 0.006048194 0.003602553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000812130 0.003105188 -0.006617728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007732719 -0.002729202 0.000107884</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032383372</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007414447</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102417655205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427030156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009374950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102426984165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427056208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427060516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427063345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427063446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102427063436</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">-620.102427063</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.168530284908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.198544105200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083987905350e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   939524096 MDV=   794552989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552989 LenY=   794518692</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.797162 -18.749848 -10.019258 -9.963678 -9.927109 -9.915995 -9.914837 -9.894843 -9.893683 -9.888593 -9.887495 -9.887290 -9.885284 -9.878563 -0.995130 -0.927141 -0.755907 -0.727531 -0.711006 -0.689013 -0.652544 -0.620563 -0.586184 -0.564765 -0.541159 -0.516369 -0.510484 -0.478181 -0.462413 -0.438220 -0.428469 -0.424319 -0.402926 -0.387250 -0.381816 -0.377276 -0.367547 -0.360719 -0.357295 -0.348728 -0.335801 -0.330098 -0.326403 -0.319751 -0.307094 -0.300087 -0.290693 -0.289524 -0.281604 -0.278945 -0.275726 -0.272464 -0.261196 -0.244976 -0.214916 -0.040581 0.047583 0.065641 0.074393 0.085716 0.086570 0.091473 0.103920 0.108430 0.116315 0.121935 0.126531 0.132311 0.138258 0.147515 0.152360 0.153259 0.161408 0.165700 0.175251 0.175941 0.180386 0.184301 0.189542 0.193002 0.197892 0.201084 0.209642 0.213745 0.223795 0.232169 0.236561 0.238241 0.242525 0.243690 0.261716 0.267769 0.276047 0.279335 0.287539 0.292083 0.295135 0.305644 0.307402 0.318247 0.322277 0.327415 0.333352 0.345767 0.355117 0.363691 0.371257 0.373562 0.386776 0.399039 0.409092 0.429012 0.435961 0.447513 0.450585 0.460954 0.477364 0.493740 0.507961 0.512373 0.519221 0.536429 0.543675 0.555623 0.559142 0.592657 0.653520 0.692056 0.709170 0.763562 0.776502 0.834070 0.847547 0.869944 0.877148 0.896563 0.908927 0.922365 0.925606 0.947529 0.952845 0.979695 0.986149 0.992791 1.002729 1.025800 1.028991 1.057797 1.064419 1.077887 1.085137 1.096734 1.099627 1.110793 1.135276 1.156982 1.167664 1.176063 1.189889 1.201493 1.213243 1.247122 1.248032 1.280596 1.339149 1.448167 1.479676 1.549403 1.655631 1.772272 22.399886 22.503377 22.511549 22.561583 22.577268 22.596344 22.625574 22.653545 22.670104 22.677528 22.691587 22.694385 41.505910 41.562379</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.115641 29.116977 15.956699 15.958833 15.957063 15.957414 15.957957 15.957234 15.957866 15.958024 15.958932 15.958129 15.958260 15.957719 2.488780 2.738978 1.399605 1.355163 1.455516 1.450954 1.455608 1.470134 1.467061 1.615559 1.439037 1.240555 1.219489 1.482496 1.208011 1.202995 1.219067 0.987454 0.939337 1.249753 1.125908 1.170131 1.162779 1.889631 1.231369 1.389724 1.413627 1.368070 1.304341 1.165783 1.242220 1.232052 1.389468 1.235575 1.451190 1.157008 1.319124 1.013607 1.639240 2.349040 2.364327 2.241140 2.145999 1.170811 1.133457 0.998164 1.061835 0.962024 1.124375 1.093657 1.233947 1.077923 1.186783 1.557823 1.189820 1.382609 0.997987 1.378446 1.346314 1.230558 1.271414 1.298081 0.900105 1.203271 1.100178 1.341222 1.270974 1.219856 1.437611 1.439218 1.563291 1.465837 1.241352 1.452277 1.446220 1.384225 1.473081 1.572892 1.407937 1.282322 1.727735 1.456487 1.575331 1.453671 1.279755 1.272088 1.605890 1.639226 1.663915 1.920033 1.515915 1.769985 1.701550 1.606218 1.783474 2.274674 1.868165 1.917191 2.399282 2.002237 1.983956 1.948676 2.233114 2.702372 2.076303 2.743898 2.116866 1.864047 2.241837 1.842460 1.600489 2.146484 1.932477 2.430089 2.247647 2.634540 2.152292 2.876564 3.057184 2.628148 2.933092 2.752990 2.980649 2.992773 2.747475 3.037192 3.092946 2.930558 2.563202 3.034792 3.053017 2.891594 2.906516 2.508281 3.010447 2.627659 2.576626 2.649058 2.657912 2.707864 2.621843 2.571093 2.575220 2.665306 2.577635 2.785958 2.636619 2.673760 2.858171 2.853516 2.726236 2.810144 3.145888 2.939864 4.857261 5.269451 57.408768 57.407408 57.413928 57.415679 57.400553 57.409422 57.402904 57.390700 57.380206 57.379311 57.375613 57.375916 105.849731 105.840552</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.168530284908D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2516.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 06:42:29 2017</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.185303 -0.206525 -0.176954 -0.480352 -0.493687 -0.392998 -0.407050 -0.439803 -0.383821 0.193774 -0.323815 -0.361304 -0.371348 -0.700750 0.253345 0.233911 0.227070 0.241904 0.242523 0.211736 0.198666 0.205798 0.201145 0.220481 0.233280 0.197153 0.189204 0.203981 0.241042 0.192251 0.194349 0.200216 0.199715 0.212563 0.212116 0.217486</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">-9.91600 -9.91484 -9.89484 -9.89368 -9.88859 -9.88750 -9.88729 -9.88528 -9.87856 -0.99513 -0.92714 -0.75591 -0.72753 -0.71101 -0.68901 -0.65254 -0.62056 -0.58618 -0.56477 -0.54116 -0.51637 -0.51048 -0.47818 -0.46241 -0.43822 -0.42847 -0.42432 -0.40293 -0.38725 -0.38182 -0.37728 -0.36755 -0.36072 -0.35730 -0.34873 -0.33580 -0.33010 -0.32640 -0.31975 -0.30709 -0.30009 -0.29069 -0.28952 -0.28160 -0.27895 -0.27573 -0.27246 -0.26120 -0.24498 -0.21492</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04058 0.04758 0.06564 0.07439 0.08572 0.08657 0.09147 0.10392 0.10843 0.11632 0.12194 0.12653 0.13231 0.13826 0.14752 0.15236 0.15326 0.16141 0.16570 0.17525 0.17594 0.18039 0.18430 0.18954 0.19300 0.19789 0.20108 0.20964 0.21375 0.22379 0.23217 0.23656 0.23824 0.24252 0.24369 0.26172 0.26777 0.27605 0.27934 0.28754 0.29208 0.29513 0.30564 0.30740 0.31825 0.32228 0.32741 0.33335 0.34577 0.35512 0.36369 0.37126 0.37356 0.38678 0.39904 0.40909 0.42901 0.43596 0.44751 0.45059 0.46095 0.47736 0.49374 0.50796 0.51237 0.51922 0.53643 0.54368 0.55562 0.55914 0.59266 0.65352 0.69206 0.70917 0.76356 0.77650 0.83407 0.84755 0.86994 0.87715 0.89656 0.90893 0.92237 0.92561 0.94753 0.95284 0.97970 0.98615 0.99279 1.00273 1.02580 1.02899 1.05780 1.06442 1.07789 1.08514 1.09673 1.09963 1.11079 1.13528 1.15698 1.16766 1.17606 1.18989 1.20149 1.21324 1.24712 1.24803 1.28060 1.33915 1.44817 1.47968 1.54940 1.65563 1.77227 22.39989 22.50338 22.51155 22.56158 22.57727 22.59634 22.62557 22.65355 22.67010 22.67753 22.69159 22.69439 41.50591 41.56238</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13244 0.85922 0.95641 0.88933 1.12531 1.03433 1.24483 0.30055 0.22960 0.44558 1.13254 0.85915 0.97813 0.85522 1.30615 1.05727 1.01075 0.44736 0.21204 0.35687 1.17430 0.81405 0.72343 0.59601 0.86812 0.86288 0.90033 0.06097 0.01513 0.14648 1.17428 0.81416 0.72157 0.65981 0.84254 0.89880 0.92034 0.06542 0.14256 0.23092 1.17430 0.81425 0.72319 0.62508 0.87201 0.87227 0.91079 0.10660 0.14009 0.20750 1.17430 0.81421 0.72207 0.62533 0.86185 0.88574 0.90762 0.05165 0.15793 0.18384 1.17430 0.81421 0.72299 0.62427 0.85676 0.88369 0.91230 0.04292 0.14763 0.20295 1.17427 0.81425 0.72369 0.62600 0.86465 0.91121 0.89411 0.09770 0.18782 0.14804 1.17431 0.81421 0.72358 0.61898 0.86037 0.88166 0.90923 0.04817 0.15162 0.19227 1.17465 0.81390 0.80086 0.26033 0.82798 0.87650 0.72463 0.11828 0.05143 0.15578 1.17444 0.81414 0.74916 0.62156 0.96849 0.68068 0.92792 0.19061 0.05148 0.12601 1.17432 0.81424 0.72485 0.61223 0.85783 0.88188 0.91001 0.03985 0.14483 0.19298 1.17431 0.81428 0.72442 0.60728 0.85305 0.88378 0.91177 0.04652 0.15077 0.19075 1.17426 0.81436 0.72496 0.68437 0.88119 0.90335 0.91420 0.16418 0.20585 0.22915 0.51064 0.24523 0.51127 0.25824 0.51195 0.27103 0.51374 0.25506 0.51592 0.25529 0.51629 0.27716 0.51361 0.30043 0.51347 0.28989 0.51339 0.29144 0.51149 0.27374 0.51208 0.24824 0.51365 0.29770 0.51367 0.29811 0.51459 0.28626 0.51512 0.24587 0.51347 0.29738 0.51343 0.29723 0.51419 0.29128 0.51420 0.29146 0.51091 0.27863 0.51090 0.27893 0.51139 0.27340</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.217604 -0.215472 -0.161701 -0.470397 -0.446075 -0.384539 -0.382026 -0.441731 -0.374399 0.195656 -0.304491 -0.353020 -0.356937 -0.695877 0.244131 0.230495 0.217018 0.231198 0.228790 0.206549 0.185965 0.196639 0.195168 0.214772 0.239679 0.188648 0.188221 0.199147 0.239002 0.189149 0.189349 0.194532 0.194333 0.210452 0.210166 0.215210</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">-5.76281108e-01 -1.99296114e+00 2.76618272e-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">-1.4648 -5.0656 0.7031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3198</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.8358 -94.3264 -84.9181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.2309 1.9533 0.7730</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4757 -2.9663 6.4421 -19.2309 1.9533 0.7730</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.7743 -11.0594 -5.8176 2.1112 -72.6156 5.5158 23.9808 3.9579 2.1524 -2.0238</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8193.5890 -694.5612 -208.2064 -198.6867 -18.6249 2.7090 6.3711 -25.0348 -7.6086 -1500.4651 -1343.6309 -145.5809 -5.0401 -1.0464 20.7572</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">-620.1024271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.634E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5841206,-2.2053907,4.7895113,-14.297695,1.4522097,0.5747414</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5762811 -1.9929611 0.2766183</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.37455068"
                        y3="0.45715683"
                        z3="0.38747386">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003965 -0.000005699 -0.000005470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004301 -0.000004824 -0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010348 -0.000004973 -0.000004853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006745 -0.000000658 -0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004115 -0.000004804 0.000001783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001210 -0.000006210 0.000002082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002243 0.000004258 -0.000000212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008044 -0.000008070 -0.000002418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001501 0.000004498 0.000003386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010843 -0.000008910 -0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000499 -0.000016933 -0.000009689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001030 0.000005494 0.000003862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001206 0.000009630 0.000004874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001255 0.000012057 0.000007355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003001 -0.000004892 -0.000003559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004127 -0.000002785 -0.000001201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000597 -0.000003381 -0.000000980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001231 -0.000004216 -0.000005579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001361 -0.000005320 -0.000002569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001637 -0.000000184 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000628 0.000000945 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003318 0.000001901 0.000002338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002217 0.000001495 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007106 -0.000009079 -0.000007795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000988 -0.000008895 -0.000007970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001508 0.000003898 0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002775 0.000004441 0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001853 -0.000007566 -0.000002627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000933 -0.000010615 -0.000006315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000034 0.000007176 0.000004201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003176 0.000007524 0.000004838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000943 0.000009598 0.000005398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003522 0.000008051 0.000005513</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000993 0.000012481 0.000006765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000336 0.000012966 0.000007212</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="2.99151812"
                        y3="2.17814131"
                        z3="-0.20582723"/>
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                        y3="0.63449967"
                        z3="-0.12794685"/>
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                        z3="-0.5221692"/>
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                        x3="-1.9764143"
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                        z3="-0.46160753"/>
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                        y3="0.33670417"
                        z3="-0.10857577"/>
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                        x3="-5.8010923"
                        y3="-0.52509412"
                        z3="0.19228115"/>
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                        z3="-0.10005955"/>
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                        x3="-8.00268616"
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                  <bond atomRefs2="a7 a9" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000108382</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.37455"
                        y3="0.45716"
                        z3="0.38747"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99152"
                        y3="2.17814"
                        z3="-0.20583"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.93379"
                        y3="-0.01929"
                        z3="0.25677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.5879"
                        y3="0.6345"
                        z3="-0.12795"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.22114"
                        y3="-1.34668"
                        z3="-0.52217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64259"
                        y3="-0.24365"
                        z3="0.19048"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.97641"
                        y3="0.47592"
                        z3="-0.11319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.71926"
                        y3="-1.76437"
                        z3="-0.46161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.22138"
                        y3="-0.3880"
                        z3="0.18873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09263"
                        y3="0.97619"
                        z3="0.10593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.45025"
                        y3="-1.00722"
                        z3="0.65566"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.55364"
                        y3="0.3367"
                        z3="-0.10858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.80109"
                        y3="-0.52509"
                        z3="0.19228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-7.1266"
                        y3="0.21117"
                        z3="-0.10006"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90062"
                        y3="-0.27601"
                        z3="1.33961"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.49908"
                        y3="1.60169"
                        z3="0.40225"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.60666"
                        y3="0.88309"
                        z3="-1.20759"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.90853"
                        y3="-1.2125"
                        z3="-1.57412"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5803"
                        y3="-2.14006"
                        z3="-0.09828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.60505"
                        y3="-1.18679"
                        z3="-0.39198"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6227"
                        y3="-0.53519"
                        z3="1.26251"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02776"
                        y3="1.41398"
                        z3="0.47762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.99175"
                        y3="0.7814"
                        z3="-1.18029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82463"
                        y3="-2.85351"
                        z3="-0.3014"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.22464"
                        y3="-1.52559"
                        z3="-1.41515"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.20387"
                        y3="-0.69768"
                        z3="1.25501"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.17345"
                        y3="-1.32374"
                        z3="-0.40732"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.01622"
                        y3="-1.21944"
                        z3="1.65307"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.52926"
                        y3="-1.22491"
                        z3="0.68102"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.57277"
                        y3="0.64759"
                        z3="-1.17428"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60321"
                        y3="1.27186"
                        z3="0.4877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.77851"
                        y3="-0.83974"
                        z3="1.25586"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.75398"
                        y3="-1.45681"
                        z3="-0.40807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.21246"
                        y3="1.12893"
                        z3="0.51189"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.18666"
                        y3="0.51139"
                        z3="-1.16335"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.00269"
                        y3="-0.4260"
                        z3="0.12114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;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-19107.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=000108382-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">000108382</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000114 0.000023 0.091171 0.028756</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">-3.085789e-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">877.6007701165</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.374551"
                                 y3="0.457157"
                                 z3="0.387474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.991518"
                                 y3="2.178141"
                                 z3="-0.205827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.933786"
                                 y3="-0.019291"
                                 z3="0.256773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.587899"
                                 y3="0.6345"
                                 z3="-0.127947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.221138"
                                 y3="-1.346682"
                                 z3="-0.522169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.642593"
                                 y3="-0.243648"
                                 z3="0.190481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.976414"
                                 y3="0.475921"
                                 z3="-0.113192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.719261"
                                 y3="-1.764371"
                                 z3="-0.461608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.221375"
                                 y3="-0.388002"
                                 z3="0.18873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.092634"
                                 y3="0.976188"
                                 z3="0.105928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.450247"
                                 y3="-1.007221"
                                 z3="0.655661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.553638"
                                 y3="0.336704"
                                 z3="-0.108576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.801092"
                                 y3="-0.525094"
                                 z3="0.192281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.126604"
                                 y3="0.211173"
                                 z3="-0.10006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.900622"
                                 y3="-0.276011"
                                 z3="1.339612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.499077"
                                 y3="1.601686"
                                 z3="0.402249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.606659"
                                 y3="0.883086"
                                 z3="-1.20759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.908527"
                                 y3="-1.2125"
                                 z3="-1.574118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.580295"
                                 y3="-2.140059"
                                 z3="-0.098282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.605045"
                                 y3="-1.186789"
                                 z3="-0.391976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.622702"
                                 y3="-0.535192"
                                 z3="1.262514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.027756"
                                 y3="1.413977"
                                 z3="0.477624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.991747"
                                 y3="0.781395"
                                 z3="-1.180287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.824627"
                                 y3="-2.853512"
                                 z3="-0.3014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.224642"
                                 y3="-1.525588"
                                 z3="-1.415153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.203866"
                                 y3="-0.697679"
                                 z3="1.255006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.173449"
                                 y3="-1.323739"
                                 z3="-0.407321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.016222"
                                 y3="-1.219442"
                                 z3="1.653072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.529255"
                                 y3="-1.224906"
                                 z3="0.681016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.57277"
                                 y3="0.647589"
                                 z3="-1.174275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.603208"
                                 y3="1.271857"
                                 z3="0.487696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.778514"
                                 y3="-0.839744"
                                 z3="1.255855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.753984"
                                 y3="-1.456813"
                                 z3="-0.408069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.21246"
                                 y3="1.128927"
                                 z3="0.511892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.186657"
                                 y3="0.511388"
                                 z3="-1.163352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.002686"
                                 y3="-0.426003"
                                 z3="0.121139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.286170 0.000000 2.490265 2.482238 0.000000 3.825682 2.857670 1.544948 0.000000 2.952706 3.621869 1.565659 2.597684 0.000000 5.069681 4.385075 2.586979 1.544879 3.150478 0.000000 6.370697 5.252284 3.958759 2.569254 4.594408 1.545663 0.000000 2.466887 4.017267 2.597941 3.958704 1.556440 4.665146 6.130336 0.000000 7.645383 6.733558 5.168778 3.956812 5.571839 2.582820 1.545137 7.105615 0.000000 1.411373 1.245836 1.535142 2.538729 2.559245 3.930276 5.098385 2.868000 6.460231 0.000000 1.490657 3.607850 2.732708 4.269312 2.543903 5.170731 6.640242 1.534896 7.710722 2.465610 0.000000 8.942770 7.767221 6.507448 5.150190 6.993028 3.965163 2.580986 8.542834 1.545482 7.675964 9.135652 0.000000 10.224805 9.207386 7.751667 6.501262 8.095778 5.166171 3.965288 9.622915 2.583360 9.019959 10.273126 1.545753 0.000000 11.514112 10.308081 9.070342 7.726159 9.486062 6.506433 5.157007 11.030244 3.961467 10.249903 11.665294 2.576040 1.544194 0.000000 2.750350 3.098596 1.113349 2.169332 2.171473 2.790966 4.208022 2.960922 5.250898 2.123881 2.739169 6.643052 7.790687 9.154278 0.000000 4.040973 2.629509 2.169590 1.106547 3.537360 2.180255 2.767866 4.737739 4.224478 2.684323 4.741556 5.233646 6.652775 7.767680 2.523633 0.000000 4.113715 2.892793 2.172535 1.108051 2.836937 2.187410 2.834741 4.153770 4.268398 2.813196 4.670988 5.304246 6.708344 7.841011 3.083194 1.766222 0.000000 3.566072 3.813337 2.185531 2.692003 1.105589 3.249723 4.480830 2.195677 5.486650 3.002502 3.387388 6.804956 7.939201 9.264625 3.060539 3.716479 2.494130 0.000000 3.845693 4.544224 2.179146 2.946847 1.104449 2.936152 4.415173 2.201891 5.119386 3.469851 3.176220 6.615104 7.561575 9.018780 2.375884 3.926859 3.364214 1.773751 0.000000 5.301554 4.928760 2.868726 2.193153 2.833695 1.109135 2.173241 4.363264 2.796509 4.312680 5.165827 4.241784 5.270493 6.676095 3.179038 3.102494 2.533345 2.777799 2.402226 0.000000 5.169428 4.751925 2.795228 2.183373 3.454133 1.111147 2.178865 4.830747 2.815631 4.174408 5.130876 4.253510 5.287837 6.686883 2.537771 2.562165 3.102298 3.861651 3.046401 1.778265 0.000000 6.474038 5.122906 4.218631 2.795702 5.164680 2.179185 1.109797 6.634173 2.180668 5.152496 6.917978 2.807887 4.251997 5.270551 4.362481 2.534916 3.172055 5.157747 5.097143 3.089384 2.527744 0.000000 6.564507 5.266251 4.256295 2.789905 4.765525 2.179434 1.110064 6.293889 2.180294 5.248164 6.933191 2.812401 4.254640 5.278144 4.755895 3.062924 2.600538 4.398052 4.739738 2.533402 3.094344 1.774859 0.000000 3.426002 5.101053 3.452484 4.761588 2.211437 5.197056 6.691235 1.105892 7.480983 3.920246 2.171671 8.967161 9.915630 11.373755 3.610849 5.603855 5.013847 2.825627 2.363747 4.733726 5.253491 7.284829 6.914853 0.000000 2.683881 4.086646 3.211275 4.421400 2.200785 5.283125 6.644865 1.105294 7.701280 3.139110 2.146596 9.068267 10.202949 11.558399 3.814609 5.192555 4.351390 2.342580 3.017332 4.948490 5.625614 7.163528 6.634819 1.778719 0.000000 7.714834 6.984780 5.277513 4.250264 5.745452 2.810601 2.180812 7.212093 1.110473 6.615748 7.683780 2.179722 2.811539 4.248540 5.122574 4.441403 4.804508 5.865624 5.176876 3.115389 2.586284 2.539025 3.096376 7.514634 7.937122 0.000000 7.795870 7.092995 5.312857 4.249763 5.395858 2.815883 2.181325 6.906993 1.110485 6.694541 7.703951 2.179734 2.811025 4.251799 5.467697 4.764553 4.449688 5.215388 4.833215 2.572098 3.149042 3.096906 2.534854 7.164111 7.469151 1.776572 0.000000 2.130991 4.006132 2.779668 4.285152 2.823152 4.979549 6.473456 2.203861 7.430908 2.840328 1.108262 8.886366 9.949657 11.370255 2.337538 4.679063 4.922310 3.854501 3.138235 5.053652 4.705353 6.696734 6.937360 2.554771 3.090497 7.249853 7.479804 0.000000 2.061272 4.336742 3.815873 5.341237 3.522232 6.268588 7.736837 2.207417 8.804333 3.333566 1.101039 10.233612 11.362454 12.761002 3.808035 5.776679 5.678240 4.265613 4.127844 6.227552 6.217750 8.007090 8.003447 2.554066 2.487237 8.767830 8.771049 1.798386 0.000000 9.084596 7.778106 6.695364 5.265689 7.110524 4.254780 2.810059 8.665058 2.180940 7.778516 9.354245 1.110284 2.179779 2.804722 7.005531 5.396236 5.184887 6.754777 6.840245 4.440695 4.789567 3.129412 2.584496 9.139797 9.065053 3.095973 2.536228 9.233119 10.440271 0.000000 9.015206 7.679986 6.667284 5.266197 7.378907 4.251066 2.809738 8.909733 2.180361 7.710976 9.337422 1.110184 2.179731 2.799649 6.739545 5.113648 5.492527 7.268136 7.086625 4.775361 4.439617 2.579390 3.137268 9.416461 9.453966 2.534955 3.095543 9.047610 10.437337 1.775608 0.000000 10.272330 9.389228 7.819903 6.679784 8.210529 5.279019 4.249850 9.695996 2.807452 9.127826 10.247723 2.178537 1.109371 2.181806 7.700256 6.789505 7.057417 8.199896 7.594510 5.440640 5.164803 4.444445 4.785654 9.934819 10.376309 2.578565 3.128381 9.810138 11.328920 3.093786 2.535798 0.000000 10.338442 9.472993 7.849222 6.683677 7.976698 5.287376 4.253522 9.478387 2.812941 9.189469 10.269371 2.178814 1.109387 2.182002 7.939879 7.007981 6.824378 7.754575 7.372546 5.156040 5.474513 4.786508 4.445258 9.680493 10.029553 3.137707 2.583964 9.988072 11.338050 2.531965 3.093917 1.774829 0.000000 11.607135 10.282856 9.221567 7.842159 9.807685 6.719406 5.313504 11.349952 4.281853 10.314218 11.857594 2.842874 2.197703 1.106404 9.257820 7.726793 8.009724 9.645005 9.400592 7.059565 6.837956 5.192647 5.499099 11.761741 11.898204 4.467386 4.813952 11.528245 12.958412 3.169039 2.613276 2.546635 3.107979 0.000000 11.664885 10.358097 9.245586 7.844166 9.610939 6.725156 5.315141 11.162911 4.284914 10.367783 11.875711 2.841805 2.198142 1.106492 9.458513 7.918988 7.802300 9.266223 9.220846 6.840793 7.075709 5.488327 5.201950 11.546163 11.594413 4.813826 4.477177 11.680433 12.965756 2.617456 3.158873 3.108213 2.548886 1.785627 0.000000 12.411563 11.303141 9.945717 8.659380 10.285333 7.362678 6.097896 11.812488 4.781940 11.183582 12.477943 3.539834 2.204971 1.105641 9.979112 8.744742 8.809089 10.085862 9.737539 7.454339 7.468522 6.261980 6.267608 12.081253 12.372422 4.938435 4.940317 12.142097 13.567061 3.820343 3.817531 2.530949 2.529682 1.787443 1.787323 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22O2</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="-4.509468"
                                 y3="0.578526"
                                 z3="-0.318584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.089752"
                                 y3="2.264315"
                                 z3="0.288948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.077012"
                                 y3="0.055031"
                                 z3="-0.215953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.716046"
                                 y3="0.67782"
                                 z3="0.16715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.382622"
                                 y3="-1.278601"
                                 z3="0.545177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.495196"
                                 y3="-0.21797"
                                 z3="-0.175053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.844657"
                                 y3="0.472045"
                                 z3="0.128117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.888719"
                                 y3="-1.667509"
                                 z3="0.491065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.070766"
                                 y3="-0.410045"
                                 z3="-0.19749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.215821"
                                 y3="1.069361"
                                 z3="-0.040139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.614654"
                                 y3="-0.879916"
                                 z3="-0.608309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.418712"
                                 y3="0.285232"
                                 z3="0.099405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.647363"
                                 y3="-0.594796"
                                 z3="-0.225126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.988734"
                                 y3="0.11224"
                                 z3="0.067038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.05757"
                                 y3="-0.185627"
                                 z3="-1.302807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.613588"
                                 y3="1.651212"
                                 z3="-0.349045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.721266"
                                 y3="0.910129"
                                 z3="1.250562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.0589"
                                 y3="-1.166373"
                                 z3="1.596336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.760196"
                                 y3="-2.077112"
                                 z3="0.103847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.44488"
                                 y3="-1.169073"
                                 z3="0.393323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.461035"
                                 y3="-0.492625"
                                 z3="-1.251178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9086"
                                 y3="1.417938"
                                 z3="-0.448811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.87448"
                                 y3="0.760786"
                                 z3="1.199556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.015685"
                                 y3="-2.751928"
                                 z3="0.315251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.381681"
                                 y3="-1.434059"
                                 z3="1.4524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.038696"
                                 y3="-0.70296"
                                 z3="-1.268154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.010324"
                                 y3="-1.353763"
                                 z3="0.384679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1929"
                                 y3="-1.084817"
                                 z3="-1.612491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.697705"
                                 y3="-1.077176"
                                 z3="-0.62776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.452423"
                                 y3="0.579334"
                                 z3="1.169498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.480785"
                                 y3="1.228339"
                                 z3="-0.483007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.610154"
                                 y3="-0.89263"
                                 z3="-1.293121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.587849"
                                 y3="-1.534578"
                                 z3="0.361395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.086631"
                                 y3="1.037522"
                                 z3="-0.531625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.063138"
                                 y3="0.394954"
                                 z3="1.134213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.850933"
                                 y3="-0.537578"
                                 z3="-0.17127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-14-12(11)13/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,12,9,7,6,8,4,5,11,3,10,2,1/CRV:12.3,13.1/rA:36OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s1s2s3;s1s8;s9;s12;s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;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">2.0099616 0.1712653 0.1616562</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= 8256 NPrTT= 40830 LenC2= 7041 LenP2D= 22763.</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= 184 RedAO= T EigKep= 1.49D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 176 177 177 177 177 MxSgAt= 36 MxSgA2= 36.</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">-619.718106994495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.845019478255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126912483759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.916405442615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071385964360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-619.299494787287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.616910655328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.052078843251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.752584055964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.099469186198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047390342948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102063793902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002594607704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102263923792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200129890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102284435492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020511700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102399812499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115377007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102399219768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000592731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400066638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000846870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400086346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400100970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400102066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400102088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.102400102101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-620.102400102</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">6.168531129672e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.198544276115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083987992929e+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=148137140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122710 IEndB=      122710 NGot=   939524096 MDV=   794552677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552677 LenY=   794518380</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=  17020 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523548 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=148024940.</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= 17020 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.39D+02 4.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 3.75D+01 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.09D-01 5.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 3.38D-05 5.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.32D-09 5.92D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.21D-13 3.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.10D-15 1.00D-09 XBig12= 1.06D-16 1.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 111 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 133.34 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">166.753 7.260 127.692 2.670 3.269 105.583</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.092 13.805 228.854 5.691 12.708 186.090</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">PT1648.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Aug  3 06:49:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.79716 -18.74985 -10.01926 -9.96368 -9.92711 -9.91600 -9.91484 -9.89484 -9.89368 -9.88859 -9.88749 -9.88729 -9.88528 -9.87856 -0.99513 -0.92714 -0.75591 -0.72753 -0.71100 -0.68901 -0.65254 -0.62056 -0.58618 -0.56477 -0.54116 -0.51637 -0.51048 -0.47818 -0.46241 -0.43822 -0.42847 -0.42432 -0.40292 -0.38725 -0.38181 -0.37727 -0.36755 -0.36072 -0.35729 -0.34873 -0.33580 -0.33010 -0.32640 -0.31975 -0.30709 -0.30009 -0.29069 -0.28952 -0.28160 -0.27895 -0.27573 -0.27246 -0.26119 -0.24498 -0.21492</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04058 0.04758 0.06564 0.07439 0.08572 0.08657 0.09147 0.10392 0.10843 0.11632 0.12193 0.12653 0.13231 0.13826 0.14752 0.15236 0.15326 0.16141 0.16570 0.17525 0.17594 0.18039 0.18430 0.18954 0.19300 0.19789 0.20109 0.20964 0.21375 0.22380 0.23217 0.23656 0.23824 0.24253 0.24369 0.26172 0.26777 0.27605 0.27934 0.28753 0.29208 0.29514 0.30565 0.30740 0.31825 0.32228 0.32742 0.33335 0.34577 0.35512 0.36369 0.37126 0.37356 0.38678 0.39904 0.40909 0.42901 0.43596 0.44751 0.45058 0.46095 0.47737 0.49374 0.50796 0.51237 0.51922 0.53643 0.54368 0.55562 0.55914 0.59266 0.65352 0.69205 0.70918 0.76356 0.77650 0.83408 0.84755 0.86995 0.87715 0.89656 0.90893 0.92237 0.92561 0.94753 0.95285 0.97970 0.98615 0.99279 1.00273 1.02580 1.02899 1.05780 1.06442 1.07789 1.08514 1.09673 1.09963 1.11079 1.13528 1.15698 1.16766 1.17606 1.18989 1.20149 1.21324 1.24712 1.24803 1.28060 1.33915 1.44817 1.47967 1.54940 1.65563 1.77228 22.39989 22.50338 22.51155 22.56159 22.57727 22.59635 22.62558 22.65355 22.67011 22.67753 22.69159 22.69439 41.50591 41.56238</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.217603 -0.215475 -0.161690 -0.470417 -0.446060 -0.384493 -0.382015 -0.441796 -0.374383 0.195651 -0.304444 -0.353004 -0.356912 -0.695879 0.244134 0.230493 0.217014 0.231194 0.228794 0.206537 0.185949 0.196632 0.195160 0.214777 0.239694 0.188640 0.188214 0.199138 0.238998 0.189142 0.189341 0.194523 0.194324 0.210448 0.210164 0.215209</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 C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.217603 -0.215475 0.082444 -0.022909 0.013928 0.007993 0.009777 0.012675 0.002471 0.195651 0.133693 0.025478 0.031935 -0.060058</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">5.36737121e-01 -1.99882312e+00 -3.11765521e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66752730e+02 7.26027718e+00 1.27691599e+02 2.66990606e+00 3.26924131e+00 1.05582724e+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">-11.0495 -4.9851 -0.0011 -0.0010 -0.0003 10.4072 24.4051 33.4880 42.5986</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">24.0156 33.2678 42.5430 68.9022 89.0252 97.8926 102.7894 124.7316 140.2512 144.9829 180.4425 230.1978 231.3780 289.1321 339.1714 346.0057 385.3576 445.8803 465.0845 485.3657 530.9008 591.3133 663.1855 721.0799 726.3737 740.6603 758.4993 810.1852 852.1963 875.7947 884.8133 888.7745 917.3971 937.5911 991.8188 997.2901 1015.7479 1028.0421 1039.7135 1053.8774 1071.6455 1078.8928 1081.4463 1092.7945 1110.6606 1132.0152 1143.6971 1177.3979 1190.9176 1218.1223 1223.0326 1228.0077 1245.5601 1260.8886 1271.4607 1280.7630 1285.4383 1292.4299 1293.2043 1301.9929 1316.4949 1330.4482 1343.2472 1349.4095 1352.0776 1355.1669 1362.3927 1387.9449 1457.2321 1458.7885 1461.3114 1463.8056 1468.9883 1476.1318 1476.7929 1480.7151 1483.6994 1488.2617 1489.4601 1666.9003 2941.0938 2948.7829 2950.6863 2954.0982 2961.6414 2967.7601 2971.8426 2984.6252 2987.9937 2991.2146 2992.9107 2997.0343 3004.0739 3010.4682 3022.3185 3037.2516 3049.8829 3054.3170 3068.5514 3070.9555 3074.5350 3099.5140</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">2.7360 2.1338 3.5695 2.7552 2.0136 1.9425 3.8341 3.1988 2.0223 2.2302 5.3310 1.2401 2.6537 2.1659 3.0528 3.2886 3.7284 5.1523 3.5013 3.3113 5.2501 2.6034 3.6760 1.0718 1.1834 1.8262 1.2811 1.2425 1.8975 2.5492 1.9163 1.8668 2.4068 1.5265 1.9234 1.9391 2.9206 3.5503 1.5795 2.8452 2.3922 2.1139 2.3444 2.8858 2.1889 2.8193 1.9726 1.3897 1.5979 1.2731 1.3679 1.2968 1.3081 1.2955 1.2003 1.0519 1.1873 1.2686 1.0914 1.1694 1.2840 1.4355 1.4043 1.4799 1.3560 1.6612 1.6210 1.2168 1.0795 1.0762 1.0718 1.0703 1.0784 1.0765 1.0441 1.0836 1.0855 1.0912 1.0847 11.7901 1.0802 1.0592 1.0592 1.0591 1.0594 1.0590 1.0362 1.0964 1.0619 1.0676 1.0936 1.0630 1.1000 1.0626 1.1038 1.1043 1.1030 1.1023 1.1006 1.0994 1.1028 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0009 0.0014 0.0038 0.0077 0.0094 0.0110 0.0239 0.0293 0.0234 0.0276 0.1023 0.0387 0.0837 0.1067 0.2069 0.2320 0.3262 0.6035 0.4462 0.4596 0.8719 0.5363 0.9526 0.3284 0.3679 0.5903 0.4343 0.4805 0.8119 1.1520 0.8839 0.8688 1.1935 0.7906 1.1148 1.1363 1.7754 2.2108 1.0060 1.8618 1.6187 1.4497 1.6154 2.0304 1.5909 2.1286 1.5202 1.1351 1.3352 1.1130 1.2055 1.1522 1.1957 1.2135 1.1432 1.0166 1.1559 1.2485 1.0754 1.1680 1.3112 1.4971 1.4929 1.5877 1.4606 1.7975 1.7727 1.3811 1.3506 1.3493 1.3485 1.3512 1.3711 1.3820 1.3417 1.3998 1.4079 1.4240 1.4179 19.3013 5.5051 5.4267 5.4336 5.4456 5.4750 5.4953 5.3919 5.7545 5.5858 5.6280 5.7715 5.6255 5.8485 5.6738 5.9404 6.0022 6.0448 6.0589 6.1061 6.1085 6.1419 6.2267</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0633 1.4058 1.3704 0.0080 0.4705 0.0326 1.0644 1.3023 0.0525 0.5864 1.5646 0.3923 2.2890 1.7684 5.8194 3.9621 1.3041 1.1276 1.5947 0.5630 0.6797 9.1376 2.2163 15.2043 0.0856 4.1698 1.9977 1.5657 4.2636 5.3666 7.0406 7.1057 16.1141 4.3643 21.2535 2.3137 64.4043 52.0951 14.8404 8.4609 24.5877 0.0795 3.7587 95.6144 4.6808 5.9985 2.8020 5.6811 1.4295 8.1361 16.8390 22.1081 4.6746 6.1411 0.8340 0.3281 0.1823 6.5478 0.8390 1.9019 1.4055 3.3870 1.3210 0.2664 2.9124 0.8924 3.9980 11.1483 7.6249 1.1821 0.0378 0.5492 1.0948 3.4245 11.5183 6.8676 4.9574 26.5536 4.3182 252.9425 10.7750 1.3698 8.2320 0.4663 19.7929 139.5212 38.8814 0.6542 27.4173 48.1300 3.8215 27.9827 0.8396 35.4049 0.1744 87.1642 4.8613 83.4472 95.5091 54.7350 51.0564 34.0785</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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