<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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="4.7516"
                        y3="-0.1417"
                        z3="0.6328"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.7477"
                        y3="-0.1953"
                        z3="0.2521"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8400"
                        y3="0.9867"
                        z3="-0.1042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.1967"
                        y3="-0.0107"
                        z3="-0.2055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4254"
                        y3="0.8101"
                        z3="0.3666"/>
                  <atom elementType="C" id="a6" x3="2.0484" y3="0.5748" z3="0.0137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.0564"
                        y3="-1.2040"
                        z3="0.1823"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6315"
                        y3="0.7458"
                        z3="-0.4568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6957"
                        y3="-0.6899"
                        z3="-0.5461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1391"
                        y3="-0.8757"
                        z3="-0.1349"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.3416"
                        y3="-1.1102"
                        z3="-0.1986"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.7312"
                        y3="-0.3482"
                        z3="1.3391"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.2393"
                        y3="1.9004"
                        z3="0.3529"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.8671"
                        y3="1.1451"
                        z3="-1.1895"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.2279"
                        y3="0.1203"
                        z3="-1.2933"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.6144"
                        y3="0.8975"
                        z3="0.2441"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2731"
                        y3="0.7354"
                        z3="1.4404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6253"
                        y3="1.4527"
                        z3="-0.3025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0963"
                        y3="0.5556"
                        z3="1.1097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.0698"
                        y3="-1.3417"
                        z3="1.2682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.0871"
                        y3="-1.0533"
                        z3="-0.1537"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.6806"
                        y3="-2.1241"
                        z3="-0.2766"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4792"
                        y3="0.8285"
                        z3="-1.5301"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1460"
                        y3="-1.5787"
                        z3="-0.2158"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.6749"
                        y3="-0.6725"
                        z3="-1.6421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6344"
                        y3="-1.7592"
                        z3="-0.5737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/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-21036.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=000016777.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">000016777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 3 4 11 12 5 13 14 7 15 16 8 17 8 9 18 19 20 21 22 23 10 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2261 1.5323 1.5307 1.0978 1.0978 1.5013 1.0969 1.0971 1.521 1.0961 1.0961 1.3413 1.0871 1.5027 1.527 1.097 1.0972 1.0947 1.0945 1.0947 1.0872 1.5123 1.096 1.0963 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 7 7 15 3 3 8 8 8 8 9 9 18 4 4 4 20 20 21 5 5 6 6 6 6 10 10 24 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 11 12 11 12 12 5 13 14 13 14 14 7 15 16 15 16 16 8 17 17 9 18 19 18 19 19 20 21 22 21 22 22 6 23 23 10 24 25 24 25 25 9 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">113.4664 109.1645 109.1937 109.1449 109.0881 106.5516 113.2349 109.2692 109.0718 108.0773 110.5159 106.4373 111.3592 109.7575 109.7573 109.3118 109.2738 107.2895 123.7504 116.7333 119.5161 112.2807 108.3322 110.8488 109.5233 109.4624 106.1979 111.0098 110.2414 111.0079 108.0784 108.3192 108.0779 123.7933 119.4717 116.7328 113.9951 110.3984 110.1997 107.285 106.9706 107.7359 124.9949 120.259 114.7411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 6 6 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 13 14 5 13 14 5 13 14 7 15 16 7 15 16 7 15 16 8 17 8 17 8 17 20 21 22 20 21 22 20 21 22 6 23 6 23 5 23 5 23 5 23 10 24 25 10 24 25 10 24 25 1 26 1 26 1 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">179.0615 58.543 -57.4354 -58.975 -179.4935 64.5281 57.1498 -63.3687 -179.3472 -179.5132 59.3036 -58.3778 58.5125 -62.6708 179.6478 -57.5427 -178.726 63.5927 117.5469 -62.6409 -121.2603 58.5518 -5.159 174.6532 60.3031 -179.9666 -60.238 -178.2537 -58.5234 61.2052 -61.1144 58.616 178.3445 179.7346 0.2899 -0.0726 -179.5174 120.2902 -60.251 -118.6303 60.8285 -2.485 176.9738 178.0122 -61.156 57.7338 57.6197 178.4514 -62.6587 -58.4338 62.3979 -178.7122 3.7447 -177.0651 -118.8081 60.3822 125.818 -54.9918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 3859 LenP2D= 13064.</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= 132 RedAO= T EigKep= 2.28D-03 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 138</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="72">0.00168 0.00333 0.00363 0.00471 0.00489 0.00700 0.00730 0.01607 0.01615 0.02844 0.03406 0.03502 0.03543 0.04088 0.04170 0.04750 0.04770 0.04893 0.05007 0.05473 0.05541 0.05552 0.05613 0.08354 0.08466 0.09083 0.09434 0.09880 0.12230 0.12260 0.12793 0.12895 0.13392 0.15823 0.16000 0.16000 0.16003 0.16029 0.16318 0.21309 0.21896 0.21914 0.21952 0.21983 0.22001 0.22013 0.24011 0.28915 0.29411 0.29726 0.30611 0.31057 0.32152 0.33089 0.33389 0.33835 0.33926 0.33931 0.33961 0.34001 0.34030 0.34071 0.34113 0.34117 0.34220 0.34276 0.34325 0.34868 0.35143 0.39754 0.59148 0.84962</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74200116D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00302450 0.00000441 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000260 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">2.37054 2.93479 2.92056 2.09512 2.09735 2.86076 2.09982 2.09399 2.91740 2.09600 2.09633 2.56817 2.08387 2.86131 2.92134 2.09439 2.08883 2.09086 2.08913 2.09065 2.08422 2.86799 2.09987 2.10225 2.12102 1.96987 1.90479 1.90715 1.91455 1.90767 1.85634 1.97142 1.88693 1.91138 1.91237 1.91797 1.86023 1.97052 1.90563 1.90464 1.91249 1.91266 1.85426 2.18898 2.02365 2.07054 1.95587 1.92959 1.92748 1.88812 1.90889 1.85049 1.93701 1.94627 1.93721 1.88135 1.87782 1.88141 2.18519 2.07084 2.02715 2.00119 1.93548 1.93771 1.88143 1.87230 1.82610 2.18176 2.10124 2.00019 3.08478 0.96563 -1.05466 -1.06489 3.09914 1.07885 0.95836 -1.16079 3.10210 3.13694 1.00502 -1.01482 1.00891 -1.12300 3.14034 -1.02012 3.13115 1.11131 2.10402 -1.03031 -2.07447 1.07439 -0.03605 3.11280 1.04263 3.14045 -1.04470 -3.11250 -1.01468 1.08336 -1.08429 1.01353 3.11157 -3.13830 0.00785 -0.00415 -3.14118 2.09817 -1.04788 -2.07720 1.05993 -0.03472 3.10241 3.06748 -1.08008 0.94222 0.93583 3.07146 -1.18944 -1.07224 1.06338 3.08568 -0.01867 3.12295 -2.18332 0.95831 2.14187 -0.99968</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00003 -0.00007 0.00003 0.00005 0.00005 0.00005 0.00006 0.00005 0.00004 0.00003 0.00004 0.00001 0.00006 0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00006 0.00013 -0.00001 0.00003 0.00011 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00003 0.00000 0.00013 0.00013 0.00013 0.00016 0.00016 0.00013 0.00017 0.00010 0.00009 0.00006 0.00014 0.00020 0.00014 0.00011 0.00013 0.00010 0.00014 0.00010 0.00014 0.00050 -0.00008 0.00016 0.00027 0.00009 0.00005 0.00007 -0.00008 -0.00007 -0.00007 0.00010 0.00016 0.00015 -0.00024 -0.00006 -0.00012 -0.00009 0.00005 0.00009 -0.00003 -0.00008 0.00007 -0.00001 -0.00003 0.00004 0.00010 -0.00009 -0.00021 0.00000 0.00022 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00007 -0.00007 -0.00009 0.00020 -0.00038 0.00044 -0.00042 0.00028 0.00022 0.00008 -0.00030 0.00106 0.00118 0.00116 0.00105 0.00118 0.00115 0.00104 0.00117 0.00114 -0.00004 0.00003 -0.00014 -0.00011 -0.00004 -0.00021 0.00006 0.00013 -0.00004 0.00229 0.00213 0.00239 0.00224 0.00207 0.00192 -0.00017 -0.00021 -0.00023 -0.00019 -0.00023 -0.00025 -0.00016 -0.00021 -0.00023 -0.00039 -0.00043 -0.00023 -0.00027 0.00006 0.00010 0.00006 0.00010 -0.00014 -0.00010 -0.00259 -0.00190 -0.00168 -0.00253 -0.00185 -0.00162 -0.00263 -0.00195 -0.00172 -0.00274 -0.00247 -0.00328 -0.00301 -0.00360 -0.00334</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00006 -0.00032 -0.00003 0.00001 0.00000 0.00006 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00006 -0.00003 0.00005 -0.00017 0.00013 0.00000 0.00007 -0.00008 0.00006 0.00005 -0.00006 0.00003 0.00008 -0.00009 -0.00001 -0.00010 -0.00002 0.00005 0.00004 0.00007 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00009 -0.00009 -0.00004 -0.00009 0.00013 -0.00009 -0.00001 -0.00005 0.00007 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00012 0.00025 0.00019 -0.00021 -0.00027 0.00016 -0.00021 0.00028 -0.00008 0.00046 0.00038 0.00040 0.00053 0.00045 0.00047 0.00068 0.00059 0.00062 0.00091 0.00095 0.00096 0.00080 0.00084 0.00086 0.00073 0.00077 0.00079 0.00107 0.00078 0.00108 0.00079 0.00106 0.00078 -0.00014 -0.00012 -0.00007 -0.00021 -0.00019 -0.00015 -0.00019 -0.00016 -0.00012 -0.00042 -0.00018 -0.00013 0.00011 0.00031 0.00007 0.00032 0.00009 0.00048 0.00025 0.00046 0.00030 0.00076 0.00037 0.00020 0.00067 0.00029 0.00012 0.00059 -0.00088 -0.00082 -0.00096 -0.00091 -0.00092 -0.00087</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00003 -0.00033 0.00011 0.00014 0.00013 0.00022 0.00019 0.00014 0.00019 0.00007 0.00011 0.00003 0.00014 0.00018 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00014 0.00048 -0.00014 0.00013 0.00032 -0.00008 0.00018 0.00007 -0.00001 -0.00015 0.00000 0.00014 0.00010 0.00018 -0.00016 -0.00015 -0.00013 -0.00020 0.00003 0.00014 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00011 0.00000 -0.00030 -0.00004 0.00012 0.00012 -0.00008 0.00001 -0.00005 0.00002 0.00006 0.00004 -0.00001 0.00009 -0.00008 -0.00020 0.00045 -0.00019 0.00023 -0.00069 0.00043 0.00002 0.00037 -0.00038 0.00152 0.00156 0.00156 0.00159 0.00163 0.00163 0.00172 0.00176 0.00176 0.00087 0.00098 0.00082 0.00070 0.00080 0.00065 0.00079 0.00090 0.00074 0.00336 0.00292 0.00347 0.00303 0.00314 0.00269 -0.00031 -0.00033 -0.00030 -0.00040 -0.00042 -0.00039 -0.00035 -0.00037 -0.00034 -0.00082 -0.00062 -0.00036 -0.00016 0.00036 0.00017 0.00038 0.00019 0.00034 0.00015 -0.00212 -0.00161 -0.00091 -0.00216 -0.00165 -0.00095 -0.00234 -0.00183 -0.00113 -0.00362 -0.00330 -0.00424 -0.00392 -0.00452 -0.00420</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.37051 2.93446 2.92066 2.09526 2.09748 2.86098 2.10001 2.09413 2.91759 2.09608 2.09643 2.56820 2.08401 2.86149 2.92144 2.09450 2.08894 2.09097 2.08924 2.09076 2.08436 2.86846 2.09973 2.10238 2.12134 1.96979 1.90497 1.90722 1.91454 1.90752 1.85633 1.97157 1.88703 1.91155 1.91222 1.91782 1.86010 1.97032 1.90566 1.90478 1.91249 1.91265 1.85431 2.18897 2.02363 2.07057 1.95597 1.92959 1.92718 1.88807 1.90901 1.85061 1.93693 1.94629 1.93716 1.88137 1.87788 1.88145 2.18518 2.07092 2.02708 2.00099 1.93593 1.93753 1.88166 1.87160 1.82654 2.18177 2.10160 1.99981 3.08630 0.96719 -1.05310 -1.06330 3.10077 1.08048 0.96008 -1.15903 3.10387 3.13781 1.00600 -1.01400 1.00961 -1.12220 3.14099 -1.01933 3.13205 1.11205 2.10738 -1.02740 -2.07100 1.07741 -0.03291 3.11550 1.04231 3.14012 -1.04501 -3.11290 -1.01510 1.08296 -1.08464 1.01316 3.11122 -3.13912 0.00723 -0.00451 -3.14134 2.09853 -1.04771 -2.07682 1.06012 -0.03438 3.10256 3.06536 -1.08169 0.94131 0.93367 3.06981 -1.19039 -1.07459 1.06155 3.08454 -0.02229 3.11965 -2.18756 0.95439 2.13735 -1.00389</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000027 0.009534 0.003024</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">-3.273705e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 3 4 11 12 5 13 14 7 15 16 8 17 8 9 18 19 20 21 22 23 10 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2544 1.553 1.5455 1.1087 1.1099 1.5138 1.1112 1.1081 1.5438 1.1092 1.1093 1.359 1.1027 1.5141 1.5459 1.1083 1.1054 1.1064 1.1055 1.1063 1.1029 1.5177 1.1112 1.1125 1.1224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 7 7 15 3 3 8 8 8 8 9 9 18 4 4 4 20 20 21 5 5 6 6 6 6 10 10 24 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">4 11 12 11 12 12 5 13 14 13 14 14 7 15 16 15 16 16 8 17 17 9 18 19 18 19 19 20 21 22 21 22 22 6 23 23 10 24 25 24 25 25 9 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">112.8652 109.1363 109.2718 109.6958 109.3017 106.3603 112.9542 108.1129 109.5138 109.5709 109.8916 106.5833 112.9026 109.1845 109.1276 109.5773 109.5874 106.2414 125.4192 115.9464 118.6331 112.0628 110.5575 110.4367 108.1811 109.3713 106.0253 110.9823 111.5133 110.9937 107.7932 107.5912 107.7969 125.202 118.6501 116.1474 114.6597 110.8949 111.0228 107.7977 107.2746 104.628 125.0054 120.3921 114.6025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">5 13 14 5 13 14 5 13 14 7 15 16 7 15 16 7 15 16 8 17 8 17 8 17 20 21 22 20 21 22 20 21 22 6 23 6 23 5 23 5 23 5 23 10 24 25 10 24 25 10 24 25 1 26 1 26 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">176.7447 55.3264 -60.4278 -61.0138 177.5679 61.8137 54.9099 -66.5084 177.7374 179.7333 57.5835 -58.1448 57.8064 -64.3434 179.9283 -58.4488 179.4014 63.6731 120.5514 -59.0325 -118.8582 61.5579 -2.0655 178.3505 59.738 179.9343 -59.8571 -178.333 -58.1368 62.0719 -62.1253 58.071 178.2796 -179.8113 0.4499 -0.2376 -179.9763 120.2164 -60.039 -119.0149 60.7297 -1.9894 177.7552 175.7538 -61.8838 53.9851 53.6191 175.9814 -68.1496 -61.435 60.9273 176.7962 -1.07 178.9321 -125.0948 54.9073 122.7203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7516"
                                 y3="-0.1417"
                                 z3="0.6328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.7477"
                                 y3="-0.1953"
                                 z3="0.2521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.8400"
                                 y3="0.9867"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.1967"
                                 y3="-0.0107"
                                 z3="-0.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4254"
                                 y3="0.8101"
                                 z3="0.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.0484" y3="0.5748" z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.0564"
                                 y3="-1.2040"
                                 z3="0.1823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6315"
                                 y3="0.7458"
                                 z3="-0.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6957"
                                 y3="-0.6899"
                                 z3="-0.5461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1391"
                                 y3="-0.8757"
                                 z3="-0.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.3416"
                                 y3="-1.1102"
                                 z3="-0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.7312"
                                 y3="-0.3482"
                                 z3="1.3391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.2393"
                                 y3="1.9004"
                                 z3="0.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.8671"
                                 y3="1.1451"
                                 z3="-1.1895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.2279"
                                 y3="0.1203"
                                 z3="-1.2933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.6144"
                                 y3="0.8975"
                                 z3="0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2731"
                                 y3="0.7354"
                                 z3="1.4404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.6253"
                                 y3="1.4527"
                                 z3="-0.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0963"
                                 y3="0.5556"
                                 z3="1.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.0698"
                                 y3="-1.3417"
                                 z3="1.2682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.0871"
                                 y3="-1.0533"
                                 z3="-0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.6806"
                                 y3="-2.1241"
                                 z3="-0.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4792"
                                 y3="0.8285"
                                 z3="-1.5301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1460"
                                 y3="-1.5787"
                                 z3="-0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.6749"
                                 y3="-0.6725"
                                 z3="-1.6421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6344"
                                 y3="-1.7592"
                                 z3="-0.5737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.509148 0.000000 6.727975 1.532316 0.000000 8.988436 1.530711 2.561075 0.000000 5.270495 2.533183 1.501311 3.901758 0.000000 2.864253 4.863380 3.911933 6.276315 2.509899 0.000000 9.875642 2.520405 3.902112 1.520999 5.053388 7.326032 0.000000 4.353172 3.578715 2.508121 4.893563 1.341328 1.502736 6.046683 0.000000 2.432499 5.523799 4.855805 6.934155 3.581101 1.527036 7.803199 2.515975 0.000000 1.226081 6.931142 6.262517 8.380857 4.891634 2.548933 9.206824 3.877646 1.512287 0.000000 7.207129 1.097766 2.158125 2.156466 2.771069 4.707058 2.742995 3.514360 5.066735 6.485254 0.000000 7.518896 1.097825 2.158544 2.155780 2.757558 5.045115 2.734435 3.966087 5.755170 7.046414 1.759816 0.000000 7.288429 2.158840 1.096918 2.792047 2.116406 4.500738 4.195528 3.198470 5.645536 6.973426 3.062406 2.504148 0.000000 6.984542 2.156464 1.097133 2.780497 2.147597 4.135707 4.191866 2.634254 4.959872 6.424193 2.508667 3.061116 1.757273 0.000000 9.187487 2.163066 2.804759 1.096104 4.205960 6.427034 2.148855 4.970387 7.010775 8.505327 2.504122 3.064169 3.135803 2.575726 0.000000 9.431489 2.163064 2.797600 1.096102 4.191702 6.674588 2.148368 5.294690 7.522089 8.939331 3.064712 2.509429 2.580455 3.108725 1.765509 0.000000 5.164217 2.898604 2.214524 4.319756 1.087116 2.729584 5.312631 2.101851 3.845964 4.954263 3.220443 2.688253 2.530973 3.102429 4.846845 4.506029 0.000000 2.817454 5.647355 4.493927 6.977867 3.188636 1.097044 8.142579 2.121027 2.157552 2.782288 5.590112 5.884742 4.928927 4.589449 7.051477 7.281502 3.457303 0.000000 2.786446 4.976310 4.141722 6.453859 2.641200 1.097214 7.424108 2.153076 2.156902 2.787594 4.917468 4.916730 4.602028 4.619780 6.779336 6.774928 2.399114 1.754690 0.000000 9.914819 2.781877 4.211477 2.169252 5.197459 7.477668 1.094678 6.311743 8.001220 9.326826 3.106150 2.541873 4.400081 4.741492 3.067168 2.504034 5.229945 8.336086 7.414706 0.000000 10.905366 3.471661 4.711890 2.159470 5.983128 8.298499 1.094509 6.961912 8.799069 10.227759 3.746201 3.740011 4.877146 4.869727 2.476419 2.476431 6.288338 9.066868 8.435210 1.771969 0.000000 9.681080 2.781348 4.216136 2.169257 5.208643 7.255879 1.094714 6.040464 7.519266 8.908742 2.550490 3.092647 4.748981 4.408723 2.505184 3.066851 5.527286 8.134516 7.418153 1.774833 1.771993 0.000000 4.885983 3.825871 2.727069 4.931821 2.101454 2.215868 6.140540 1.087202 2.861235 4.271504 3.672651 4.463586 3.476334 2.391938 4.765964 5.394192 3.065696 2.549975 3.107737 6.582678 6.967922 6.075578 0.000000 3.094227 5.106959 4.741511 6.533649 3.557760 2.167893 7.223119 2.784796 1.096008 2.114994 4.512022 5.264876 5.626581 4.946933 6.683877 7.214297 3.734984 3.070282 2.512898 7.370631 8.250081 6.848622 3.209395 0.000000 3.125636 5.763706 5.049990 7.051290 3.980558 2.165625 7.961402 2.755357 1.096335 2.111119 5.238372 6.182123 5.894845 4.913072 6.956928 7.691329 4.491625 2.512661 3.068454 8.300485 8.895672 7.620703 2.662075 1.770668 0.000000 2.021308 7.590990 7.048280 9.010058 5.752134 3.532703 9.736087 4.723547 2.214209 1.103830 7.016158 7.739625 7.842131 7.147284 9.087943 9.657492 5.862012 3.798201 3.825452 9.886273 10.752919 9.326878 4.987643 2.520478 2.482345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.2306974 0.3190390 0.3081922</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.89083 -9.88684 -9.88387 -9.88348 -9.87487 -0.97600 -0.74417 -0.72517 -0.69344 -0.65023 -0.60050 -0.55405 -0.51667 -0.50268 -0.49563 -0.43723 -0.43051 -0.41773 -0.39006 -0.38422 -0.37846 -0.37492 -0.34813 -0.33970 -0.33512 -0.32528 -0.31190 -0.30299 -0.29805 -0.29014 -0.27832 -0.27276 -0.21660 -0.20136</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13252 0.85918 0.98003 0.85030 1.25454 1.12983 0.99357 0.37172 0.32080 0.28329 1.17429 0.81424 0.72864 0.58865 0.86812 0.88494 0.91422 0.04920 0.13688 0.18834 1.17424 0.81418 0.72752 0.63255 0.87916 0.89283 0.91909 0.08710 0.14799 0.18484 1.17426 0.81427 0.72661 0.58862 0.86770 0.89156 0.91551 0.07478 0.12025 0.18888 1.17445 0.81404 0.75708 0.47053 0.91179 0.75563 0.92577 0.02933 0.24284 0.12464 1.17422 0.81424 0.72689 0.63271 0.88784 0.88291 0.92629 0.10869 0.12170 0.18251 1.17422 0.81434 0.72678 0.66967 0.91014 0.89257 0.91991 0.19995 0.16756 0.22223 1.17443 0.81407 0.75529 0.46784 0.90679 0.76799 0.92360 0.02376 0.24991 0.12520 1.17425 0.81418 0.73391 0.60062 0.87706 0.90473 0.91708 0.06765 0.15447 0.19576 1.17465 0.81399 0.80085 0.45825 0.90611 0.84166 0.73425 0.11229 0.11696 0.11712 0.51771 0.27700 0.51870 0.28809 0.51607 0.28227 0.51825 0.27760 0.51947 0.27936 0.51905 0.28130 0.52221 0.23599 0.51328 0.26391 0.51512 0.25644 0.51546 0.27232 0.51602 0.26546 0.51545 0.27264 0.52267 0.24024 0.50950 0.24225 0.51141 0.25888 0.52001 0.30447</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1476 -1.3316 -1.6715</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0297</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.5953 -62.1610 -60.8022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2453 -8.3281 0.4817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.0758 4.3585 5.7173 -6.2453 -8.3281 0.4817</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.2299 -0.3405 1.5503 22.6062 -15.0168 -38.2075 10.1791 2.7390 0.1327 -0.1325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4742.0852 -333.7564 -154.8725 -132.2763 -163.9608 -35.6716 2.9037 7.7960 -2.4840 -725.5131 -731.9720 -83.6908 12.8366 2.4630 -7.2893</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.883756"
                                 y3="-0.057234"
                                 z3="0.555737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.775384"
                                 y3="-0.220705"
                                 z3="0.245944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.854357"
                                 y3="0.966625"
                                 z3="-0.146269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.244032"
                                 y3="-0.009847"
                                 z3="-0.186677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.432393"
                                 y3="0.798108"
                                 z3="0.345013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.093865"
                                 y3="0.586483"
                                 z3="0.053109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.159096"
                                 y3="-1.192573"
                                 z3="0.196993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.673908"
                                 y3="0.75933"
                                 z3="-0.443353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7652"
                                 y3="-0.675567"
                                 z3="-0.535415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.224212"
                                 y3="-0.851787"
                                 z3="-0.156515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.381751"
                                 y3="-1.151827"
                                 z3="-0.209317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.734354"
                                 y3="-0.368563"
                                 z3="1.345154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.288114"
                                 y3="1.896113"
                                 z3="0.281071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.860515"
                                 y3="1.091855"
                                 z3="-1.247244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.281662"
                                 y3="0.148481"
                                 z3="-1.283831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.628572"
                                 y3="0.922793"
                                 z3="0.274755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.307964"
                                 y3="0.693471"
                                 z3="1.435697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.711206"
                                 y3="1.465618"
                                 z3="-0.219561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.112736"
                                 y3="0.53089"
                                 z3="1.156911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.162109"
                                 y3="-1.352229"
                                 z3="1.291847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.203082"
                                 y3="-1.017436"
                                 z3="-0.121743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.813777"
                                 y3="-2.130798"
                                 z3="-0.276767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.54982"
                                 y3="0.864353"
                                 z3="-1.534229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.220974"
                                 y3="-1.594128"
                                 z3="-0.227451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.710116"
                                 y3="-0.675581"
                                 z3="-1.646511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.705471"
                                 y3="-1.778145"
                                 z3="-0.568847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.667146 0.000000 6.851515 1.553022 0.000000 9.158053 1.545493 2.581797 0.000000 5.388641 2.556834 1.513848 3.932439 0.000000 2.906974 4.939466 3.971488 6.370404 2.551857 0.000000 10.113187 2.574685 3.962482 1.543821 5.130929 7.469349 0.000000 4.403155 3.651468 2.554086 4.984341 1.359018 1.514143 6.184165 0.000000 2.461956 5.613866 4.918184 7.049406 3.629252 1.545904 7.974846 2.537894 0.000000 1.254438 7.039502 6.344740 8.510048 4.965647 2.578941 9.396146 3.909300 1.517674 0.000000 7.387221 1.108691 2.184023 2.184655 2.812387 4.808506 2.807203 3.611696 5.179215 6.612984 0.000000 7.665227 1.109869 2.186657 2.180439 2.767748 5.088536 2.806535 4.010880 5.820299 7.135135 1.776010 0.000000 7.438193 2.172461 1.111176 2.770756 2.157175 4.579174 4.217770 3.254327 5.728539 7.081865 3.088557 2.541685 0.000000 7.075050 2.188473 1.108092 2.831908 2.158959 4.193261 4.264395 2.679574 5.002771 6.480072 2.526477 3.101120 1.779163 0.000000 9.350466 2.178390 2.802716 1.109157 4.229896 6.528905 2.182007 5.063321 7.134245 8.638360 2.540677 3.094036 3.078534 2.598701 0.000000 9.566807 2.177780 2.806324 1.109329 4.198619 6.734493 2.182264 5.353382 7.607825 9.039188 3.096220 2.530102 2.534785 3.163417 1.774570 0.000000 5.319007 2.887801 2.229028 4.315019 1.102734 2.773405 5.350237 2.121141 3.899215 5.046144 3.226731 2.650186 2.588533 3.125268 4.845939 4.479736 0.000000 2.764079 5.758738 4.593336 7.110093 3.262903 1.108304 8.317520 2.167835 2.165029 2.768307 5.726197 5.955391 5.042734 4.700688 7.194980 7.376406 3.528665 0.000000 2.895833 5.028765 4.198330 6.519672 2.684822 1.105362 7.534673 2.164083 2.178351 2.845209 4.989842 4.933430 4.690246 4.677752 6.855055 6.810068 2.442118 1.768208 0.000000 10.155702 2.840900 4.287947 2.197928 5.281160 7.611980 1.106438 6.444277 8.163270 9.510584 3.166077 2.620007 4.453453 4.829188 3.108284 2.548502 5.269565 8.497865 7.515831 0.000000 11.148943 3.538231 4.780011 2.203934 6.067528 8.452364 1.105519 7.110086 8.984324 10.428667 3.824696 3.821635 4.896733 4.957191 2.530150 2.529976 6.332870 9.254170 8.554828 1.787161 0.000000 9.951626 2.841958 4.285933 2.197989 5.306752 7.430205 1.106327 6.204456 7.721754 9.128831 2.622533 3.171766 4.786039 4.477619 2.548025 3.108520 5.586715 8.340434 7.557552 1.785513 1.787114 0.000000 4.899008 3.924711 2.777942 5.055803 2.121481 2.231799 6.310292 1.102922 2.876958 4.283035 3.796641 4.538362 3.523310 2.437998 4.890644 5.485580 3.096039 2.600281 3.129878 6.747301 7.151079 6.270591 0.000000 3.172670 5.203267 4.813769 6.656419 3.618130 2.202257 7.403163 2.824675 1.111206 2.137537 4.623964 5.341383 5.724705 4.991296 6.814463 7.314601 3.794035 3.098780 2.538479 7.541664 8.444434 7.055364 3.247238 0.000000 3.155465 5.820568 5.077596 7.136840 4.001661 2.204831 8.098782 2.766351 1.112461 2.131578 5.312198 6.219854 5.942347 4.916697 7.049509 7.752574 4.525828 2.573114 3.109921 8.429931 9.049137 7.784781 2.655350 1.759750 0.000000 2.063495 7.684575 7.123460 9.130527 5.819782 3.577538 9.911563 4.765294 2.231916 1.122394 7.123921 7.810334 7.945613 7.197867 9.219091 9.753517 5.938149 3.823753 3.877133 10.050509 10.944181 9.530254 5.018385 2.514585 2.521596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3375907 0.3071382 0.2970578</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= 127 127 127 127 127 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4278 NPrTT= 21168 LenC2= 3842 LenP2D= 12976.</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= 132 RedAO= T EigKep= 2.36D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 127 127 127 128 128 MxSgAt= 26 MxSgA2= 26.</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">-426.866916354149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-426.968761728967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101845374818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.077723546119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108961817152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-426.469343276691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.608380269428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.090979142517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.621635865826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.155986567049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065007424532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156410979586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000424412536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156477347956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066368371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156481558172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004210216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533774016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052215844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533697467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533860752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533878926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533883319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533883896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.156533883914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-427.156533884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.254295083399e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.960452180564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.243967191785e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 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">-8.44911614e-01 -5.23908667e-01 -6.57636831e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021164817 0.025741237 0.025915317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000662069 0.001464803 0.000020112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035661 0.001610365 0.001272843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951955 -0.000895687 0.002063016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011896263 0.001086255 -0.002850702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180577 0.003615557 0.000293072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005733763 -0.000818028 -0.001186436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012099542 -0.003021930 0.002771647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007034390 0.004959467 0.001998324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019052558 -0.016387716 -0.017337938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003099291 -0.005912937 -0.002447531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120221 -0.001888316 0.007563854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006219534 0.006880787 0.003214935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418213 0.001202518 -0.006870954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276195 0.002673861 -0.007725053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222331 0.007718582 0.002045114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226446 -0.001195810 0.009398847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007377305 0.004353346 -0.001279557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470615 0.000465573 0.004902098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000317162 -0.001915429 0.007056628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007813780 -0.001449204 -0.001241561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023258 -0.006682020 -0.002256408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435892 0.000601010 -0.009580423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005102732 -0.008068477 -0.000747642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108154 -0.003864062 -0.009177077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004388135 -0.010273743 -0.005814525</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025915317</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007504526</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161515033845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161814277687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299243841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161816743969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002466282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161817002569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851035992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034033424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851021640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851095755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851122387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851125387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851125448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851125476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161851125485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-427.161851125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.248441104189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.946998467790e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.180244890577e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779741.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72458 IEndB=       72458 NGot=   939524096 MDV=   900920608</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920608 LenY=   900902743</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.769878 -9.992026 -9.915283 -9.900822 -9.898277 -9.897342 -9.894101 -9.890192 -9.889751 -9.880856 -0.960639 -0.738880 -0.720039 -0.688572 -0.647371 -0.599739 -0.553984 -0.515136 -0.502041 -0.492775 -0.434262 -0.425116 -0.412567 -0.387681 -0.382759 -0.374360 -0.371763 -0.344561 -0.337928 -0.334030 -0.323616 -0.312106 -0.302274 -0.295963 -0.290042 -0.278566 -0.276131 -0.217438 -0.202308 -0.076707 -0.015213 0.081134 0.088337 0.093761 0.103165 0.116961 0.117845 0.125510 0.135528 0.147125 0.153157 0.157880 0.164373 0.171797 0.176353 0.177162 0.180374 0.186792 0.200722 0.210777 0.211196 0.224629 0.231154 0.238805 0.261696 0.269400 0.275246 0.278712 0.286493 0.290372 0.306832 0.317637 0.332066 0.335451 0.341292 0.354714 0.363004 0.377814 0.387975 0.405021 0.421235 0.426101 0.432307 0.457823 0.475970 0.493311 0.507870 0.509236 0.539839 0.545657 0.585593 0.617545 0.646533 0.679836 0.700713 0.728834 0.800627 0.833756 0.868545 0.878082 0.909221 0.946936 0.952532 0.993347 1.000018 1.003813 1.016903 1.051999 1.068507 1.083058 1.100775 1.117401 1.132213 1.154719 1.178825 1.194229 1.234411 1.306530 1.369156 1.386911 1.440508 1.608140 22.385060 22.449405 22.523460 22.573654 22.610121 22.651895 22.660796 22.671966 22.736394 41.489100</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.117655 15.957016 15.956133 15.957681 15.955921 15.957034 15.957614 15.959072 15.958433 15.957737 2.682710 1.421979 1.371718 1.461549 1.457774 1.479177 1.481960 1.248597 1.521053 1.141445 1.161398 0.933715 0.973494 1.235838 1.457392 1.211154 1.404726 1.186072 1.305977 1.487807 1.427399 1.276291 1.180633 1.116693 1.234931 1.195571 1.203189 1.603718 1.823801 2.000484 1.403915 0.958863 1.009246 1.106516 1.066106 0.993718 1.117273 1.281973 1.102356 1.114885 1.204163 1.111215 0.988183 1.247621 1.236026 1.041340 0.971156 1.142308 1.267159 1.356599 1.204353 1.441996 1.439826 1.320113 1.628390 1.149180 1.252552 1.226100 1.300247 1.323591 1.298185 1.291157 1.627027 1.739354 1.516080 1.555834 1.526151 1.503902 2.016923 1.459055 2.137752 1.895274 2.133350 1.629961 2.496522 2.529357 2.662412 2.404872 2.051503 1.828493 1.564699 2.666207 2.415031 2.290965 2.343585 2.434332 2.719088 3.051143 2.726496 3.052671 2.961100 3.063443 2.977892 3.030186 2.954068 2.925169 2.537309 2.566872 2.580062 2.573400 2.601184 2.591090 2.596048 2.572200 2.718898 2.601622 2.677787 2.710666 2.805763 2.768044 2.722210 4.924405 57.408022 57.403885 57.413509 57.404024 57.403117 57.386306 57.381654 57.372984 57.393982 105.848389</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.248441104189D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT633.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T22:25:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.175759 -0.347520 -0.459503 -0.362430 -0.206088 -0.458001 -0.697379 -0.208863 -0.439718 -0.076120 0.205290 0.193207 0.201661 0.204151 0.201172 0.199645 0.241801 0.222811 0.228434 0.212223 0.218523 0.211906 0.237085 0.248244 0.229712 0.175515</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="34">-9.89734 -9.89410 -9.89019 -9.88975 -9.88086 -0.96064 -0.73888 -0.72004 -0.68857 -0.64737 -0.59974 -0.55398 -0.51514 -0.50204 -0.49278 -0.43426 -0.42512 -0.41257 -0.38768 -0.38276 -0.37436 -0.37176 -0.34456 -0.33793 -0.33403 -0.32362 -0.31211 -0.30227 -0.29596 -0.29004 -0.27857 -0.27613 -0.21744 -0.20231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.07671 -0.01521 0.08113 0.08834 0.09376 0.10316 0.11696 0.11784 0.12551 0.13553 0.14713 0.15316 0.15788 0.16437 0.17180 0.17635 0.17716 0.18037 0.18679 0.20072 0.21078 0.21120 0.22463 0.23115 0.23881 0.26170 0.26940 0.27525 0.27871 0.28649 0.29037 0.30683 0.31764 0.33207 0.33545 0.34129 0.35471 0.36300 0.37781 0.38798 0.40502 0.42124 0.42610 0.43231 0.45782 0.47597 0.49331 0.50787 0.50924 0.53984 0.54566 0.58559 0.61755 0.64653 0.67984 0.70071 0.72883 0.80063 0.83376 0.86854 0.87808 0.90922 0.94694 0.95253 0.99335 1.00002 1.00381 1.01690 1.05200 1.06851 1.08306 1.10077 1.11740 1.13221 1.15472 1.17882 1.19423 1.23441 1.30653 1.36916 1.38691 1.44051 1.60814 22.38506 22.44940 22.52346 22.57365 22.61012 22.65189 22.66080 22.67197 22.73639 41.48910</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-18.76988 -9.99203 -9.91528 -9.90082 -9.89828 -9.89734 -9.89410 -9.89019 -9.88975 -9.88086 -0.96064 -0.73888 -0.72004 -0.68857 -0.64737 -0.59974 -0.55398 -0.51514 -0.50204 -0.49278 -0.43426 -0.42512 -0.41257 -0.38768 -0.38276 -0.37436 -0.37176 -0.34456 -0.33793 -0.33403 -0.32362 -0.31211 -0.30227 -0.29596 -0.29004 -0.27857 -0.27613 -0.21744 -0.20231 -0.07671 -0.01521 0.08113 0.08834 0.09376 0.10316 0.11696 0.11784 0.12551 0.13553 0.14713 0.15316 0.15788 0.16437 0.17180 0.17635 0.17716 0.18037 0.18679 0.20072 0.21078 0.21120 0.22463 0.23115 0.23881 0.26170 0.26940 0.27525 0.27871 0.28649 0.29037 0.30683 0.31764 0.33207 0.33545 0.34129 0.35471 0.36300 0.37781 0.38798 0.40502 0.42124 0.42610 0.43231 0.45782 0.47597 0.49331 0.50787 0.50924 0.53984 0.54566 0.58559 0.61755 0.64653 0.67984 0.70071 0.72883 0.80063 0.83376 0.86854 0.87808 0.90922 0.94694 0.95253 0.99335 1.00002 1.00381 1.01690 1.05200 1.06851 1.08306 1.10077 1.11740 1.13221 1.15472 1.17882 1.19423 1.23441 1.30653 1.36916 1.38691 1.44051 1.60814 22.38506 22.44940 22.52346 22.57365 22.61012 22.65189 22.66080 22.67197 22.73639 41.48910</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.58055 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12105 0.01461 -0.01601 -0.01752 -0.01835 -0.01919 -0.01433 -0.00814 0.03984 0.00685 -0.01641 -0.00208 0.00774 -0.01608 -0.03269 0.02158 -0.02850 -0.00228 0.01168 -0.01339 -0.00830 -0.00138 0.00117 -0.00173 -0.00118 -0.00109 0.00116 -0.00089 -0.00029 0.00001 -0.00108 0.01341 0.00021 -0.01569 -0.00899 -0.00381 0.00954 0.00773 -0.01189 0.02238 0.01381 -0.00012 -0.00132 -0.00020 0.01828 -0.00666 -0.00820 0.00560 0.01343 0.01698 0.01001 -0.02009 0.01988 -0.00870 0.00527 0.00064 0.00015 -0.00068 -0.00704 0.00414 0.00208 0.00012 0.00296 0.00665 0.00029 -0.00865 -0.01697 0.00651 -0.00963 -0.00809 0.00838 0.01497 0.00144 0.00901 0.01696 -0.00287 0.03098 -0.00935 -0.00112 -0.00342 -0.00293 -0.00375 0.00887 0.00421 -0.00101 -0.00020 -0.00685 0.00085 -0.00106 0.00197 -0.00468 0.00957 0.00228 0.00492 -0.00471 -0.00298 -0.00339 0.00768 0.00389 -0.00206 0.00043 0.01346 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                        <list dictRef="x:label">
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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13258 0.85914 0.98175 0.86466 1.24751 1.13209 0.97526 0.37533 0.32524 0.30176 1.17433 0.81426 0.72711 0.60460 0.85913 0.87797 0.90754 0.04993 0.14149 0.19015 1.17428 0.81421 0.72580 0.64794 0.87046 0.88486 0.91229 0.08822 0.14831 0.18169 1.17431 0.81429 0.72493 0.60619 0.85749 0.88326 0.90891 0.07057 0.12466 0.18247 1.17448 0.81407 0.75645 0.48475 0.90472 0.75130 0.91550 0.02623 0.24682 0.11700 1.17426 0.81426 0.72566 0.64678 0.88104 0.87744 0.91845 0.11019 0.12703 0.17569 1.17426 0.81437 0.72491 0.68488 0.90086 0.88543 0.91300 0.19789 0.17378 0.22400 1.17447 0.81410 0.75423 0.48432 0.90008 0.76411 0.91352 0.02115 0.25302 0.11882 1.17429 0.81419 0.73202 0.61806 0.86899 0.89883 0.90744 0.06191 0.16220 0.19586 1.17471 0.81401 0.80018 0.47290 0.89909 0.84530 0.70802 0.10649 0.11189 0.12689 0.51322 0.28404 0.51369 0.29603 0.50990 0.29415 0.51348 0.28433 0.51423 0.28999 0.51380 0.29247 0.51561 0.25710 0.50785 0.26822 0.51174 0.26417 0.51081 0.27911 0.51128 0.27239 0.51084 0.27899 0.51592 0.26057 0.50378 0.25090 0.50428 0.26480 0.51118 0.31756</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.195304 -0.346526 -0.448051 -0.347087 -0.191340 -0.450798 -0.693374 -0.197830 -0.433804 -0.059483 0.202741 0.190280 0.195951 0.202193 0.195781 0.193735 0.227294 0.223937 0.224096 0.210078 0.216331 0.210177 0.223509 0.245318 0.230917 0.171260</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">-9.14864403e-01 -5.94097060e-01 -6.23840124e-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">-2.3254 -1.5100 -1.5856</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1940</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9042 -7.9792 0.4343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.9627 4.7427 6.2200 -6.9042 -7.9792 0.4343</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.7372 -2.2578 2.7376 21.5375 -20.3242 -36.2651 10.6761 1.9684 0.1343 0.1968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4995.3029 -331.4784 -152.7742 -158.4464 -153.6924 -46.2937 3.6385 15.6574 -2.4264 -749.2335 -757.7722 -83.3238 11.7352 3.9846 -11.2844</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.894E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.1504866,3.5260965,4.62439,-5.1331149,-5.9323326,0.3228724</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9148644 -0.5940971 -0.6238401</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="4.88375568"
                        y3="-0.05723354"
                        z3="0.5557369">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002409 0.000042714 0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000082227 0.000058179 -0.000023148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000114661 -0.000106713 0.000019149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017608 0.000040601 -0.000011824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042869 0.000005566 -0.000023568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000048898 -0.000000216 0.000018653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005664 -0.000021848 0.000012079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041557 0.000016020 0.000032748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000196992 -0.000053927 -0.000037660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000126429 0.000082444 0.000081523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015978 -0.000048176 -0.000010402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015294 -0.000008536 0.000048966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006668 0.000059072 0.000016038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008320 0.000010193 -0.000053279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003260 -0.000007381 -0.000035423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024095 0.000034061 0.000009332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006429 -0.000021161 0.000052786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000019739 0.000037286 -0.000024682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020850 -0.000000864 0.000031484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008807 0.000000959 0.000047001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000034451 0.000007864 -0.000008874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000021104 -0.000034167 -0.000018449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003922 -0.000005087 -0.000060960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000022877 -0.000002525 0.000009302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000042118 0.000017958 -0.000029037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001604 -0.000102315 -0.000048910</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.77538446"
                        y3="-0.22070536"
                        z3="0.24594422"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.85435713"
                        y3="0.96662526"
                        z3="-0.14626928"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.24403198"
                        y3="-0.00984735"
                        z3="-0.18667741"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.43239347"
                        y3="0.79810765"
                        z3="0.3450131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.09386496"
                        y3="0.58648268"
                        z3="0.05310887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.15909554"
                        y3="-1.19257316"
                        z3="0.19699279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67390828"
                        y3="0.75932991"
                        z3="-0.44335321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.76519975"
                        y3="-0.67556672"
                        z3="-0.53541453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.22421167"
                        y3="-0.85178671"
                        z3="-0.15651474"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.38175133"
                        y3="-1.15182657"
                        z3="-0.20931691"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.73435419"
                        y3="-0.36856294"
                        z3="1.3451545"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.28811392"
                        y3="1.89611299"
                        z3="0.28107119"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.86051491"
                        y3="1.09185506"
                        z3="-1.24724447"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.28166234"
                        y3="0.14848062"
                        z3="-1.28383098"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.6285724"
                        y3="0.9227932"
                        z3="0.27475523"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.30796365"
                        y3="0.69347127"
                        z3="1.4356972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.71120636"
                        y3="1.46561755"
                        z3="-0.21956109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.11273581"
                        y3="0.53088971"
                        z3="1.15691099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.16210938"
                        y3="-1.35222866"
                        z3="1.29184671"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.20308172"
                        y3="-1.01743568"
                        z3="-0.12174311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.81377671"
                        y3="-2.13079775"
                        z3="-0.27676735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.54982011"
                        y3="0.86435283"
                        z3="-1.53422892"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.22097388"
                        y3="-1.59412837"
                        z3="-0.22745118"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.71011599"
                        y3="-0.67558088"
                        z3="-1.64651109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.70547064"
                        y3="-1.77814502"
                        z3="-0.56884743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000016777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16O)]</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="4.88376"
                        y3="-0.05723"
                        z3="0.55574"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.77538"
                        y3="-0.22071"
                        z3="0.24594"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.85436"
                        y3="0.96663"
                        z3="-0.14627"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.24403"
                        y3="-0.00985"
                        z3="-0.18668"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.43239"
                        y3="0.79811"
                        z3="0.34501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.09387"
                        y3="0.58648"
                        z3="0.05311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.1591"
                        y3="-1.19257"
                        z3="0.19699"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67391"
                        y3="0.75933"
                        z3="-0.44335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7652"
                        y3="-0.67557"
                        z3="-0.53542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.22421"
                        y3="-0.85179"
                        z3="-0.15652"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.38175"
                        y3="-1.15183"
                        z3="-0.20932"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.73435"
                        y3="-0.36856"
                        z3="1.34515"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.28811"
                        y3="1.89611"
                        z3="0.28107"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.86052"
                        y3="1.09186"
                        z3="-1.24724"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.28166"
                        y3="0.14848"
                        z3="-1.28383"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.62857"
                        y3="0.92279"
                        z3="0.27476"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.30796"
                        y3="0.69347"
                        z3="1.4357"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.71121"
                        y3="1.46562"
                        z3="-0.21956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.11274"
                        y3="0.53089"
                        z3="1.15691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.16211"
                        y3="-1.35223"
                        z3="1.29185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-6.20308"
                        y3="-1.01744"
                        z3="-0.12174"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.81378"
                        y3="-2.1308"
                        z3="-0.27677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.54982"
                        y3="0.86435"
                        z3="-1.53423"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.22097"
                        y3="-1.59413"
                        z3="-0.22745"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.71012"
                        y3="-0.67558"
                        z3="-1.64651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.70547"
                        y3="-1.77815"
                        z3="-0.56885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/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-21517.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=000016777-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">000016777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000198 0.000048 0.028249 0.008295</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.368375e-07</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">476.9680067728</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="4.883756"
                                 y3="-0.057234"
                                 z3="0.555737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.775384"
                                 y3="-0.220705"
                                 z3="0.245944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.854357"
                                 y3="0.966625"
                                 z3="-0.146269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.244032"
                                 y3="-0.009847"
                                 z3="-0.186677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.432393"
                                 y3="0.798108"
                                 z3="0.345013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.093865"
                                 y3="0.586483"
                                 z3="0.053109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.159096"
                                 y3="-1.192573"
                                 z3="0.196993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.673908"
                                 y3="0.75933"
                                 z3="-0.443353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7652"
                                 y3="-0.675567"
                                 z3="-0.535415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.224212"
                                 y3="-0.851787"
                                 z3="-0.156515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.381751"
                                 y3="-1.151827"
                                 z3="-0.209317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.734354"
                                 y3="-0.368563"
                                 z3="1.345154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.288114"
                                 y3="1.896113"
                                 z3="0.281071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.860515"
                                 y3="1.091855"
                                 z3="-1.247244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.281662"
                                 y3="0.148481"
                                 z3="-1.283831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.628572"
                                 y3="0.922793"
                                 z3="0.274755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.307964"
                                 y3="0.693471"
                                 z3="1.435697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.711206"
                                 y3="1.465618"
                                 z3="-0.219561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.112736"
                                 y3="0.53089"
                                 z3="1.156911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.162109"
                                 y3="-1.352229"
                                 z3="1.291847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.203082"
                                 y3="-1.017436"
                                 z3="-0.121743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.813777"
                                 y3="-2.130798"
                                 z3="-0.276767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.54982"
                                 y3="0.864353"
                                 z3="-1.534229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.220974"
                                 y3="-1.594128"
                                 z3="-0.227451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.710116"
                                 y3="-0.675581"
                                 z3="-1.646511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.705471"
                                 y3="-1.778145"
                                 z3="-0.568847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 7.667145 0.000000 6.851516 1.553021 0.000000 9.158053 1.545493 2.581797 0.000000 5.388641 2.556834 1.513849 3.932439 0.000000 2.906974 4.939466 3.971488 6.370404 2.551857 0.000000 10.113188 2.574686 3.962482 1.543822 5.130930 7.469350 0.000000 4.403155 3.651467 2.554086 4.984340 1.359017 1.514143 6.184166 0.000000 2.461956 5.613866 4.918184 7.049407 3.629252 1.545905 7.974847 2.537894 0.000000 1.254438 7.039502 6.344740 8.510049 4.965647 2.578942 9.396147 3.909301 1.517674 0.000000 7.387221 1.108692 2.184023 2.184656 2.812388 4.808506 2.807204 3.611696 5.179215 6.612984 0.000000 7.665227 1.109868 2.186656 2.180438 2.767748 5.088535 2.806535 4.010879 5.820299 7.135135 1.776010 0.000000 7.438194 2.172460 1.111176 2.770756 2.157175 4.579174 4.217770 3.254326 5.728540 7.081866 3.088557 2.541685 0.000000 7.075050 2.188472 1.108091 2.831908 2.158959 4.193261 4.264395 2.679573 5.002771 6.480072 2.526477 3.101120 1.779162 0.000000 9.350466 2.178390 2.802716 1.109158 4.229896 6.528905 2.182007 5.063320 7.134245 8.638360 2.540678 3.094036 3.078534 2.598701 0.000000 9.566807 2.177779 2.806323 1.109328 4.198619 6.734493 2.182264 5.353381 7.607825 9.039188 3.096220 2.530102 2.534785 3.163416 1.774569 0.000000 5.319008 2.887800 2.229027 4.315019 1.102734 2.773406 5.350237 2.121141 3.899216 5.046145 3.226730 2.650185 2.588533 3.125267 4.845939 4.479735 0.000000 2.764080 5.758737 4.593336 7.110092 3.262902 1.108304 8.317521 2.167835 2.165029 2.768308 5.726197 5.955391 5.042733 4.700688 7.194979 7.376405 3.528665 0.000000 2.895834 5.028765 4.198329 6.519672 2.684821 1.105362 7.534674 2.164083 2.178351 2.845209 4.989843 4.933430 4.690246 4.677752 6.855055 6.810068 2.442118 1.768208 0.000000 10.155702 2.840901 4.287946 2.197928 5.281161 7.611980 1.106438 6.444276 8.163271 9.510584 3.166077 2.620007 4.453453 4.829188 3.108285 2.548502 5.269564 8.497865 7.515831 0.000000 11.148944 3.538232 4.780011 2.203935 6.067529 8.452364 1.105519 7.110086 8.984324 10.428668 3.824696 3.821635 4.896734 4.957192 2.530151 2.529976 6.332870 9.254170 8.554829 1.787162 0.000000 9.951627 2.841958 4.285933 2.197990 5.306753 7.430205 1.106327 6.204456 7.721754 9.128832 2.622534 3.171766 4.786039 4.477619 2.548026 3.108520 5.586715 8.340435 7.557552 1.785512 1.787114 0.000000 4.899008 3.924710 2.777942 5.055803 2.121481 2.231799 6.310293 1.102923 2.876959 4.283035 3.796641 4.538362 3.523310 2.437998 4.890643 5.485579 3.096039 2.600281 3.129878 6.747301 7.151079 6.270591 0.000000 3.172670 5.203267 4.813769 6.656419 3.618130 2.202257 7.403164 2.824675 1.111206 2.137537 4.623963 5.341383 5.724705 4.991296 6.814463 7.314601 3.794035 3.098780 2.538479 7.541664 8.444434 7.055365 3.247238 0.000000 3.155465 5.820568 5.077596 7.136840 4.001661 2.204831 8.098783 2.766352 1.112461 2.131578 5.312198 6.219853 5.942347 4.916697 7.049509 7.752574 4.525828 2.573115 3.109921 8.429930 9.049137 7.784781 2.655350 1.759750 0.000000 2.063494 7.684575 7.123460 9.130528 5.819782 3.577538 9.911563 4.765294 2.231916 1.122393 7.123921 7.810334 7.945613 7.197867 9.219092 9.753517 5.938149 3.823754 3.877133 10.050509 10.944182 9.530255 5.018386 2.514585 2.521596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16O</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="4.992166"
                                 y3="0.088266"
                                 z3="-0.602057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.666149"
                                 y3="0.158591"
                                 z3="-0.240962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.72739"
                                 y3="-1.011835"
                                 z3="0.159923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.129005"
                                 y3="-0.065298"
                                 z3="0.204545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.311073"
                                 y3="-0.831625"
                                 z3="-0.343373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.214208"
                                 y3="-0.584262"
                                 z3="-0.071818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.061684"
                                 y3="1.100711"
                                 z3="-0.18778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.799988"
                                 y3="-0.768709"
                                 z3="0.436699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.873371"
                                 y3="0.693648"
                                 z3="0.495873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3274"
                                 y3="0.883471"
                                 z3="0.10459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.281342"
                                 y3="1.100396"
                                 z3="0.199636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.634499"
                                 y3="0.292836"
                                 z3="-1.342227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.152148"
                                 y3="-1.952156"
                                 z3="-0.252497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.724449"
                                 y3="-1.12299"
                                 z3="1.262421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.157136"
                                 y3="-0.209994"
                                 z3="1.303864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.504742"
                                 y3="-1.008584"
                                 z3="-0.242266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.195422"
                                 y3="-0.739428"
                                 z3="-1.436144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.844564"
                                 y3="-1.451928"
                                 z3="0.207726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.224848"
                                 y3="-0.542607"
                                 z3="-1.176343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.074193"
                                 y3="1.246249"
                                 z3="-1.284533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-6.101154"
                                 y3="0.916459"
                                 z3="0.140436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.725151"
                                 y3="2.049242"
                                 z3="0.27156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.684684"
                                 y3="-0.861285"
                                 z3="1.529664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.315378"
                                 y3="1.601207"
                                 z3="0.180027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.825861"
                                 y3="0.707226"
                                 z3="1.607236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.799592"
                                 y3="1.821072"
                                 z3="0.501713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,2,3,5,8,6,9,10,1/CRV:5.3,6.3,9.3,10.1/rA:26O1CCCC3CCC3CC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s6;s6;s1s9;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3375901 0.3071382 0.2970578</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= 4278 NPrTT= 21168 LenC2= 3842 LenP2D= 12976.</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= 132 RedAO= T EigKep= 2.36D-03 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26.</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">-426.887381627515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-426.981168333209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093786705694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.068386115187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087217781978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-426.542065300261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.526320814926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.112735475194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.570670174933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.160108653255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047373178060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161703333215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001594679960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161821068302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117735088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161827441500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006373198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847093747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019652247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161846225882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000867865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847249631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001023750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847259936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847265679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847267189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847267200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-427.161847267203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-427.161847267</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">4.248441334285e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.946998487879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.180245004103e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=39779965.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72682 IEndB=       72682 NGot=   939524096 MDV=   900920384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920384 LenY=   900902519</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=   8778 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523700 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=39714905.</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= 8778 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 4.48D-15 1.23D-09 XBig12= 1.52D+02 7.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 4.85D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 1.23D-01 3.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 4.02D-05 6.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 1.58D-09 3.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 3.96D-14 2.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 346 with 81 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 102.48 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">140.803 0.453 83.156 2.953 3.635 83.487</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.747 -3.949 134.425 7.880 13.448 152.284</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">PT678.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T22:28:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.76988 -9.99203 -9.91528 -9.90082 -9.89827 -9.89734 -9.89410 -9.89019 -9.88975 -9.88086 -0.96064 -0.73888 -0.72004 -0.68857 -0.64737 -0.59974 -0.55398 -0.51514 -0.50204 -0.49277 -0.43426 -0.42512 -0.41257 -0.38768 -0.38276 -0.37436 -0.37176 -0.34456 -0.33793 -0.33403 -0.32362 -0.31211 -0.30227 -0.29596 -0.29004 -0.27857 -0.27613 -0.21744 -0.20231</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.07671 -0.01521 0.08114 0.08834 0.09376 0.10317 0.11696 0.11784 0.12551 0.13553 0.14713 0.15316 0.15788 0.16437 0.17180 0.17635 0.17716 0.18038 0.18680 0.20072 0.21078 0.21120 0.22463 0.23116 0.23880 0.26170 0.26941 0.27525 0.27871 0.28649 0.29037 0.30683 0.31764 0.33207 0.33545 0.34129 0.35471 0.36300 0.37782 0.38798 0.40502 0.42124 0.42610 0.43230 0.45782 0.47598 0.49331 0.50787 0.50924 0.53984 0.54567 0.58561 0.61755 0.64653 0.67984 0.70071 0.72884 0.80063 0.83376 0.86854 0.87808 0.90922 0.94694 0.95253 0.99335 1.00002 1.00381 1.01690 1.05200 1.06851 1.08306 1.10078 1.11740 1.13221 1.15472 1.17883 1.19423 1.23441 1.30653 1.36916 1.38691 1.44051 1.60814 22.38506 22.44940 22.52346 22.57365 22.61012 22.65189 22.66080 22.67197 22.73639 41.48910</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.195303 -0.346519 -0.448045 -0.347075 -0.191318 -0.450784 -0.693381 -0.197850 -0.433797 -0.059487 0.202735 0.190281 0.195945 0.202189 0.195777 0.193733 0.227281 0.223930 0.224091 0.210079 0.216330 0.210178 0.223519 0.245311 0.230919 0.171261</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.195303 0.046498 -0.049911 0.042435 0.035962 -0.002764 -0.056793 0.025669 0.042433 0.111774</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">-9.18105945e-01 5.90467486e-01 6.22579236e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40802878e+02 4.53469572e-01 8.31560371e+01 2.95257653e+00 3.63536398e+00 8.34868599e+01</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">-12.2615 -7.3682 0.0005 0.0008 0.0009 6.3727 29.8420 32.6691 59.9217</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">29.6572 32.6264 59.8616 81.0764 93.2323 120.9064 155.3996 174.7991 194.8789 234.1115 254.7016 315.6625 386.3209 424.7547 510.3162 661.4560 679.3833 726.8600 776.2455 799.3930 842.3351 889.1601 899.5042 915.2681 968.3755 987.0093 1009.0005 1041.6814 1065.3323 1070.9635 1097.5014 1106.6394 1131.0975 1175.8814 1208.0697 1237.6799 1253.9116 1259.6454 1268.0085 1284.0300 1298.8316 1301.5575 1326.4560 1346.1503 1350.5041 1376.2498 1388.6337 1423.3044 1457.5411 1461.0585 1465.6299 1476.2681 1477.8610 1486.7414 1644.1690 1686.8832 2852.4122 2951.6691 2954.5896 2961.2834 2970.2481 2972.7256 2985.9347 2996.3131 2999.4513 3013.8955 3039.0253 3048.0944 3062.4857 3069.5991 3071.8997 3072.7565</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.1479 3.9248 1.7413 2.9555 2.7660 2.4096 1.9728 2.2852 2.7659 1.1643 2.5143 3.9492 2.7858 2.7505 2.7842 1.2139 3.6093 1.0850 1.3023 1.5421 1.4924 1.8319 2.2978 1.4172 1.2346 1.4929 3.5173 1.4313 2.8839 2.5271 2.6587 2.0851 1.6900 1.6618 1.4418 1.3147 1.3551 1.1442 1.2061 1.0878 1.2323 1.2932 1.4477 1.5815 1.6147 1.2131 1.2146 1.0895 1.0846 1.0899 1.0729 1.0713 1.0425 1.0797 7.5800 6.5953 1.0840 1.0613 1.0625 1.0589 1.0603 1.0362 1.0667 1.0905 1.0964 1.0995 1.1032 1.0952 1.0961 1.1001 1.0993 1.0896</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0021 0.0025 0.0037 0.0114 0.0142 0.0208 0.0281 0.0411 0.0619 0.0376 0.0961 0.2318 0.2450 0.2924 0.4272 0.3129 0.9815 0.3377 0.4623 0.5806 0.6239 0.8533 1.0954 0.6995 0.6821 0.8569 2.1098 0.9151 1.9284 1.7077 1.8869 1.5045 1.2739 1.3538 1.2397 1.1866 1.2553 1.0697 1.1426 1.0567 1.2248 1.2908 1.5008 1.6885 1.7352 1.3538 1.3799 1.3004 1.3576 1.3708 1.3578 1.3756 1.3415 1.4061 12.0729 11.0574 5.1966 5.4478 5.4648 5.4709 5.5117 5.3953 5.6034 5.7685 5.8117 5.8843 6.0031 5.9952 6.0570 6.1073 6.1119 6.0614</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3251 7.3200 0.4876 1.5337 0.2157 1.8588 2.7706 2.6584 2.5610 0.0525 1.6605 7.2235 0.4322 3.4377 0.8601 9.5823 5.3465 8.9409 0.4174 1.1401 3.7515 7.2214 7.9810 3.9702 28.7274 27.9146 1.3441 11.1249 3.1128 1.3395 8.9548 4.1152 1.5337 0.3886 0.9399 4.6279 12.6365 0.7756 2.2286 0.5459 0.2720 10.1652 9.9182 0.3965 6.8820 5.2524 11.4607 36.9355 2.6837 17.3725 0.5808 5.2302 12.5161 17.1430 138.1065 0.0673 165.5900 23.9725 30.6055 0.4127 87.7681 42.1915 15.1293 12.1213 4.6971 1.1652 49.0728 4.9668 2.7097 57.0593 57.8108 112.7611</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.11 0.17 -0.11 0.09 -0.01 0.02 0.00 -0.10 -0.01 0.05 0.06 -0.07 0.02 -0.15 0.04 0.01 -0.12 0.12 0.17 0.17 -0.01 -0.01 -0.14 0.08 -0.09 -0.03 0.03 -0.14 0.11 -0.06 0.14 -0.07 0.11 0.16 0.06 0.03 -0.05 -0.05 -0.08 -0.04 -0.17 -0.02 -0.01 -0.03 -0.08 0.00 0.13 -0.17 0.07 -0.17 0.04 0.04 -0.06 0.22 0.05 -0.21 0.11 0.24 0.27 0.00 0.14 0.23 -0.08 0.23 0.10 0.09 -0.04 -0.12 0.08 -0.20 -0.10 0.01 -0.05 0.02 0.03 -0.20 0.15 -0.09 0.08 -0.09 0.28 0.02 -0.03 -0.01 0.00 -0.07 -0.07 0.03 0.01 0.04 -0.01 -0.08 -0.08 -0.01 0.00 -0.05 0.06 0.07 0.14 -0.02 -0.01 -0.07 -0.11 0.12 -0.20 -0.06 0.07 -0.03 0.07 -0.05 0.01 -0.01 0.00 -0.01 -0.03 -0.04 -0.09 0.01 -0.10 -0.07 0.07 -0.05 0.03 -0.03 0.05 0.01 0.00 -0.14 -0.08 0.03 0.08 0.09 0.02 -0.15 -0.05 0.02 0.13 0.15 0.07 0.09 0.18 0.12 0.03 0.18 -0.03 0.06 -0.06 -0.09 0.05 -0.44 -0.25 0.32 -0.21 -0.15 0.19 -0.20 0.00 0.07 0.01 -0.01 -0.05 -0.09 0.00 -0.02 -0.02 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               <property>
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