<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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="0.9390"
                        y3="-0.1687"
                        z3="0.8107"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8523"
                        y3="-2.4715"
                        z3="0.5444"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.2145"
                        y3="0.2721"
                        z3="-0.3688"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7415"
                        y3="1.4660"
                        z3="0.0451"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6057"
                        y3="-0.9546"
                        z3="-0.8895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2999"
                        y3="0.6947"
                        z3="-1.3853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8200"
                        y3="0.9593"
                        z3="1.0433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5807"
                        y3="0.0933"
                        z3="-0.8524"/>
                  <atom elementType="C" id="a9" x3="2.3379" y3="0.0972" z3="0.6401"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6258"
                        y3="-0.2198"
                        z3="0.5280"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6904"
                        y3="-1.3272"
                        z3="0.1219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0181"
                        y3="2.5991"
                        z3="0.7808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4317"
                        y3="2.0977"
                        z3="-1.1856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2260"
                        y3="-2.1979"
                        z3="-1.2230"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1514"
                        y3="-0.9398"
                        z3="1.3902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1326"
                        y3="-0.6765"
                        z3="-1.8108"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4254"
                        y3="1.7804"
                        z3="-1.4270"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0801"
                        y3="0.3776"
                        z3="-2.4098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5109"
                        y3="1.7728"
                        z3="1.2994"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3341"
                        y3="0.6641"
                        z3="1.9834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7128"
                        y3="-0.9250"
                        z3="-1.2311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4694"
                        y3="0.6658"
                        z3="-1.1348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5439"
                        y3="1.0906"
                        z3="1.0552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2491"
                        y3="0.0485"
                        z3="-0.3301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2907"
                        y3="-0.5861"
                        z3="1.3178"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.4916"
                        y3="2.2390"
                        z3="1.7001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7933"
                        y3="3.0546"
                        z3="0.1587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6692"
                        y3="3.4034"
                        z3="1.0703"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.7064"
                        y3="2.5679"
                        z3="-1.8576"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.9961"
                        y3="1.3685"
                        z3="-1.7726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1368"
                        y3="2.8791"
                        z3="-0.8784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8066"
                        y3="-2.5429"
                        z3="-0.3617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4217"
                        y3="-3.0275"
                        z3="-1.5301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9081"
                        y3="-2.0110"
                        z3="-2.0568"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9124"
                        y3="-0.9103"
                        z3="2.4586"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9152"
                        y3="-1.9522"
                        z3="1.0455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2245"
                        y3="-0.7673"
                        z3="1.2657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-10067.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=000103388.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 9 11 4 5 6 7 12 13 11 14 16 8 17 18 10 19 20 9 21 22 15 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4527 1.4341 1.2305 1.5845 1.5648 1.5459 1.5544 1.5499 1.546 1.5292 1.5326 1.0972 1.512 1.0937 1.0947 1.5183 1.0976 1.0986 1.5121 1.0944 1.0942 1.5165 1.0962 1.5054 1.094 1.0955 1.095 1.0934 1.0969 1.0949 1.0931 1.0964 1.0945 1.0964 1.0934 1.0952 1.0952 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 1 1 1 4 4 5 3 3 3 7 7 12 3 3 3 11 11 14 3 3 3 8 8 17 4 4 4 10 10 19 6 6 6 9 9 21 1 1 1 8 8 15 7 7 7 11 11 24 2 2 5 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 4 5 6 5 6 6 7 12 13 12 13 13 11 14 16 14 16 16 8 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 15 23 15 23 23 11 24 25 24 25 25 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">109.4888 108.5081 107.08 105.4655 111.1834 112.9165 111.3154 109.922 112.2815 111.6723 105.8744 109.5506 107.3347 110.0433 115.0827 109.4165 109.342 106.0515 106.4705 104.7301 112.1471 113.2778 108.1239 112.6251 105.9554 113.7931 110.1801 109.2819 108.7057 108.4502 106.134 102.1711 110.5101 112.8878 111.3037 112.5692 107.426 105.8762 109.7325 107.8358 113.5973 110.2386 109.3649 109.455 112.2186 109.7013 108.8344 109.0053 107.56 123.1629 120.6443 116.1 111.7171 112.4562 110.7488 107.9451 106.8892 106.7956 111.6128 112.6704 110.8102 107.3938 106.9732 107.0882 111.8605 110.7449 111.459 107.1748 108.8483 106.5164 110.3062 111.1449 111.2277 106.5503 108.7132 108.7524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">9 9 9 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 3 3 14 14 16 16 3 3 3 11 11 11 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 8 8 8 23 23 23 7 7 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">4 5 6 8 15 23 7 12 13 7 12 13 7 12 13 11 14 16 11 14 16 11 14 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 10 2 10 2 10 32 33 34 32 33 34 32 33 34 9 21 22 9 21 22 9 21 22 11 24 25 11 24 25 11 24 25 1 15 23 1 15 23 1 15 23 35 36 37 35 36 37 35 36 37 2 5 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-114.7308 125.1697 6.5123 -26.4564 -149.4236 91.5335 -64.5982 52.9777 173.5962 52.9118 170.4877 -68.8938 178.8623 -63.5618 57.0566 66.5161 -57.5419 -177.3373 -51.858 -175.916 64.2886 -178.6913 57.2507 -62.5447 15.7516 -101.2666 138.8532 134.0819 17.0637 -102.8165 -100.0385 142.9433 23.0631 -55.1907 -177.5664 66.1872 -176.6805 60.9438 -55.3026 67.8708 -54.5049 -170.7513 -60.0108 61.5551 -179.0428 59.9468 -178.4873 -59.0852 176.8975 -61.5367 57.8654 -64.4633 56.4643 176.4264 173.5171 -65.5552 54.4068 59.003 179.9307 -60.1072 -129.1247 54.3643 -1.8014 -178.3125 112.6339 -63.8771 57.5803 177.0645 -64.5418 -66.8464 52.6378 171.0315 178.989 -61.5269 56.8669 -30.4943 88.0281 -151.6409 89.2545 -152.2231 -31.8922 -154.0166 -35.4941 84.8368 54.67 -66.2695 174.23 177.8539 56.9145 -62.5861 -67.1698 171.8908 52.3903 35.2021 155.6854 -81.1732 -82.7559 37.7274 160.8688 156.5686 -82.9481 40.1933 -60.0228 57.9322 179.265 -178.3062 -60.3512 60.9817 58.075 176.03 -62.6371 128.5663 -54.8284 -108.4627 68.1427 8.5789 -174.8158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8698 LenP2D= 29461.</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= 194 RedAO= T EigKep= 1.43D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 222</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="105">0.00171 0.00235 0.00333 0.00428 0.00518 0.00560 0.00689 0.00888 0.01015 0.01813 0.02231 0.03036 0.03351 0.03619 0.03955 0.04206 0.04274 0.04510 0.04689 0.04800 0.04926 0.04986 0.05186 0.05251 0.05280 0.05384 0.05528 0.05613 0.05652 0.05665 0.05715 0.05747 0.05800 0.05998 0.06306 0.06394 0.07044 0.07278 0.07881 0.08143 0.08483 0.08593 0.09265 0.09964 0.10398 0.10603 0.11828 0.13553 0.14908 0.15598 0.15780 0.15956 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16035 0.16076 0.16199 0.16418 0.17952 0.20353 0.21306 0.24309 0.25098 0.25767 0.26039 0.26374 0.27719 0.28009 0.28224 0.29015 0.29151 0.29552 0.30131 0.30637 0.31159 0.33037 0.33859 0.33961 0.34043 0.34067 0.34082 0.34098 0.34146 0.34200 0.34229 0.34256 0.34267 0.34283 0.34304 0.34319 0.34336 0.34355 0.34388 0.34424 0.34548 0.34665 0.34776 0.36627 0.37995 0.89132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05127447D-06.</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">0.00182570 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000158 0.00000101 0.00000101</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.82698 2.81333 2.37939 2.99088 2.98094 2.95693 2.94451 2.93550 2.93597 2.91034 2.90865 2.10209 2.92804 2.08512 2.08426 2.92570 2.09260 2.08957 2.91819 2.08635 2.08646 2.88907 2.10257 2.87804 2.09746 2.08515 2.08534 2.08835 2.09036 2.08879 2.08745 2.09009 2.08331 2.08409 2.08592 2.08565 2.08675 2.08949 1.92269 1.88331 1.85266 1.83842 1.94633 1.98322 1.95040 1.89681 1.93519 1.94014 1.86294 1.93396 1.89350 1.93282 1.99879 1.84342 1.93531 1.84463 1.89979 1.83812 1.92817 1.95011 1.91883 1.95803 1.87140 1.99177 1.90226 1.88313 1.90919 1.89658 1.87753 1.80820 1.93521 1.96175 1.91302 1.95479 1.89031 1.82468 1.88812 1.88970 2.02407 1.91276 1.91827 1.94040 1.91607 1.94191 1.88918 1.89903 1.87533 2.13319 2.13092 2.01883 1.93024 1.96900 1.91154 1.89791 1.88314 1.86916 1.94409 1.97410 1.91367 1.87893 1.87580 1.87332 1.92376 1.91717 1.95172 1.87055 1.90811 1.89045 1.93192 1.92684 1.92858 1.88770 1.89058 1.89711 -2.00849 2.18625 0.11547 -0.43957 -2.60645 1.59856 -1.05204 0.99039 3.09824 0.97612 3.01855 -1.15679 -3.08368 -1.04125 1.06661 1.10650 -1.09754 3.09553 -0.94029 3.13885 1.04873 3.10187 0.89782 -1.19229 0.25377 -1.81738 2.38396 2.31153 0.24039 -1.84146 -1.75038 2.46167 0.37982 -0.97216 -3.11193 1.13739 -3.06025 1.08317 -0.95069 1.16449 -0.97528 -3.00914 -0.95931 1.17063 -3.03252 1.10379 -3.04946 -0.96941 -3.09455 -0.96461 1.11543 -1.00284 1.11626 -3.07686 -3.11406 -0.99496 1.09511 1.12938 -3.03470 -0.94463 -2.27011 0.89443 -0.03117 3.13337 2.02481 -1.09383 1.03495 3.09222 -1.09146 -1.16781 0.88946 2.98897 3.09331 -1.13261 0.96690 -0.51132 1.53954 -2.62503 1.56606 -2.66626 -0.54764 -2.63639 -0.58553 1.53310 0.91282 -1.17708 3.03249 3.04880 0.95890 -1.11472 -1.18924 3.00405 0.93043 0.58009 2.65720 -1.44205 -1.48619 0.59093 2.77485 2.69847 -1.50760 0.67633 -1.02299 1.06664 -3.11734 -3.06507 -0.97544 1.12376 1.03701 3.12663 -1.05735 2.29565 -0.86886 -1.88172 1.23696 0.15111 -3.01339</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">2.82656 2.81316 2.37936 2.99074 2.98084 2.95677 2.94420 2.93542 2.93603 2.91078 2.90889 2.10209 2.92842 2.08550 2.08444 2.92530 2.09283 2.08980 2.91825 2.08657 2.08670 2.88908 2.10301 2.87865 2.09775 2.08547 2.08544 2.08853 2.09058 2.08898 2.08767 2.09024 2.08343 2.08435 2.08617 2.08587 2.08709 2.08952 1.92284 1.88335 1.85255 1.83857 1.94662 1.98252 1.95075 1.89711 1.93502 1.94015 1.86350 1.93321 1.89355 1.93327 1.99911 1.84368 1.93438 1.84471 1.89965 1.83783 1.92788 1.95066 1.91866 1.95845 1.87117 1.99152 1.90151 1.88401 1.90926 1.89672 1.87746 1.80794 1.93539 1.96182 1.91317 1.95521 1.88979 1.82492 1.88808 1.88972 2.02419 1.91278 1.91792 1.94123 1.91597 1.94197 1.88878 1.89871 1.87520 2.13280 2.13104 2.01912 1.92993 1.96903 1.91163 1.89786 1.88329 1.86927 1.94430 1.97369 1.91356 1.87912 1.87592 1.87333 1.92415 1.91699 1.95167 1.87053 1.90818 1.89023 1.93172 1.92737 1.92813 1.88751 1.89072 1.89729 -2.01006 2.18438 0.11318 -0.43801 -2.60516 1.60027 -1.05190 0.99128 3.09910 0.97630 3.01949 -1.15588 -3.08335 -1.04016 1.06766 1.10790 -1.09551 3.09736 -0.93903 3.14075 1.05044 3.10355 0.90014 -1.19016 0.25581 -1.81482 2.38664 2.31334 0.24271 -1.83902 -1.74846 2.46410 0.38237 -0.97238 -3.11150 1.13782 -3.06074 1.08333 -0.95054 1.16400 -0.97512 -3.00898 -0.96041 1.16926 -3.03366 1.10329 -3.05022 -0.96996 -3.09559 -0.96592 1.11434 -1.00214 1.11707 -3.07637 -3.11323 -0.99403 1.09572 1.12993 -3.03405 -0.94430 -2.27205 0.89187 -0.03306 3.13085 2.02232 -1.09695 1.03607 3.09345 -1.09066 -1.16676 0.89062 2.98969 3.09487 -1.13094 0.96813 -0.51236 1.53862 -2.62643 1.56443 -2.66778 -0.54964 -2.63814 -0.58717 1.53097 0.91210 -1.17777 3.03199 3.04698 0.95711 -1.11632 -1.19102 3.00230 0.92887 0.57982 2.65713 -1.44248 -1.48659 0.59072 2.77429 2.69835 -1.50753 0.67604 -1.02056 1.06904 -3.11466 -3.06300 -0.97340 1.12609 1.03925 3.12885 -1.05485 2.29707 -0.86682 -1.88017 1.23913 0.15212 -3.01177</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">0.000189 0.000045 0.009018 0.001826</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.795497e-06</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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 9 11 4 5 6 7 12 13 11 14 16 8 17 18 10 19 20 9 21 22 15 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.496 1.4887 1.2591 1.5827 1.5774 1.5647 1.5582 1.5534 1.5536 1.5401 1.5392 1.1124 1.5495 1.1034 1.1029 1.5482 1.1074 1.1058 1.5442 1.1041 1.1041 1.5288 1.1126 1.523 1.1099 1.1034 1.1035 1.1051 1.1062 1.1053 1.1046 1.106 1.1024 1.1029 1.1038 1.1037 1.1043 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 1 1 1 4 4 5 3 3 3 7 7 12 3 3 3 11 11 14 3 3 3 8 8 17 4 4 4 10 10 19 6 6 6 9 9 21 1 1 1 8 8 15 7 7 7 11 11 24 2 2 5 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 4 5 6 5 6 6 7 12 13 12 13 13 11 14 16 14 16 16 8 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 8 15 23 15 23 23 11 24 25 24 25 25 5 10 10 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">110.1622 107.9059 106.1497 105.3336 111.5166 113.6303 111.7495 108.6794 110.8782 111.1618 106.7388 110.8075 108.4893 110.7425 114.5224 105.6203 110.8852 105.6896 108.8498 105.3166 110.4761 111.7333 109.9409 112.187 107.2231 114.12 108.9915 107.8955 109.3886 108.6659 107.5744 103.6024 110.8791 112.3997 109.6082 112.0012 108.3068 104.5465 108.1812 108.2718 115.9706 109.5931 109.9086 111.1767 109.783 111.263 108.2419 108.8064 107.4486 122.223 122.0928 115.6707 110.5948 112.8151 109.5233 108.7423 107.896 107.0949 111.3881 113.1074 109.645 107.6548 107.4754 107.3332 110.2236 109.8459 111.825 107.1744 109.3267 108.3148 110.691 110.3996 110.4996 108.1573 108.3223 108.6962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">9 9 9 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 3 3 14 14 16 16 3 3 3 11 11 11 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 8 8 8 23 23 23 7 7 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">4 5 6 8 15 23 7 12 13 7 12 13 7 12 13 11 14 16 11 14 16 11 14 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 10 2 10 2 10 32 33 34 32 33 34 32 33 34 9 21 22 9 21 22 9 21 22 11 24 25 11 24 25 11 24 25 1 15 23 1 15 23 1 15 23 35 36 37 35 36 37 35 36 37 2 5 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-115.0779 125.263 6.616 -25.1856 -149.3388 91.591 -60.2776 56.7449 177.516 55.9274 172.9499 -66.2789 -176.6816 -59.6591 61.112 63.398 -62.8847 177.3607 -53.8747 179.8426 60.088 177.7239 51.4413 -68.3133 14.5397 -104.128 136.5907 132.4409 13.7732 -105.5081 -100.2892 141.0431 21.7618 -55.7008 -178.3005 65.1679 -175.3391 62.0612 -54.4704 66.7204 -55.8793 -172.4109 -54.9647 67.0719 -173.7504 63.2425 -174.7209 -55.5432 -177.3049 -55.2683 63.9095 -57.4586 63.9569 -176.291 -178.4227 -57.0072 62.745 64.7089 -173.8756 -54.1235 -130.0678 51.2469 -1.7858 179.5289 116.0132 -62.6721 59.2981 177.1711 -62.5362 -66.9105 50.9625 171.2552 177.2334 -64.8936 55.3991 -29.2968 88.2089 -150.4029 89.7287 -152.7657 -31.3775 -151.0539 -33.5483 87.84 52.3007 -67.4415 173.7488 174.6833 54.9411 -63.8686 -68.1386 172.1192 53.3095 33.2368 152.2466 -82.6236 -85.1523 33.8575 158.9873 154.611 -86.3792 38.7506 -58.6127 61.1138 -178.6105 -175.6154 -55.8888 64.3869 59.4163 179.1429 -60.5814 131.531 -49.7818 -107.8143 70.8729 8.658</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9390"
                                 y3="-0.1687"
                                 z3="0.8107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8523"
                                 y3="-2.4715"
                                 z3="0.5444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.2145"
                                 y3="0.2721"
                                 z3="-0.3688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.7415"
                                 y3="1.4660"
                                 z3="0.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6057"
                                 y3="-0.9546"
                                 z3="-0.8895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2999"
                                 y3="0.6947"
                                 z3="-1.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8200"
                                 y3="0.9593"
                                 z3="1.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5807"
                                 y3="0.0933"
                                 z3="-0.8524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.3379" y3="0.0972" z3="0.6401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6258"
                                 y3="-0.2198"
                                 z3="0.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6904"
                                 y3="-1.3272"
                                 z3="0.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0181"
                                 y3="2.5991"
                                 z3="0.7808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4317"
                                 y3="2.0977"
                                 z3="-1.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2260"
                                 y3="-2.1979"
                                 z3="-1.2230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1514"
                                 y3="-0.9398"
                                 z3="1.3902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1326"
                                 y3="-0.6765"
                                 z3="-1.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4254"
                                 y3="1.7804"
                                 z3="-1.4270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.0801"
                                 y3="0.3776"
                                 z3="-2.4098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.5109"
                                 y3="1.7728"
                                 z3="1.2994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3341"
                                 y3="0.6641"
                                 z3="1.9834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7128"
                                 y3="-0.9250"
                                 z3="-1.2311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4694"
                                 y3="0.6658"
                                 z3="-1.1348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.5439"
                                 y3="1.0906"
                                 z3="1.0552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2491"
                                 y3="0.0485"
                                 z3="-0.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.2907"
                                 y3="-0.5861"
                                 z3="1.3178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.4916"
                                 y3="2.2390"
                                 z3="1.7001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.7933"
                                 y3="3.0546"
                                 z3="0.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6692"
                                 y3="3.4034"
                                 z3="1.0703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.7064"
                                 y3="2.5679"
                                 z3="-1.8576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.9961"
                                 y3="1.3685"
                                 z3="-1.7726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1368"
                                 y3="2.8791"
                                 z3="-0.8784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8066"
                                 y3="-2.5429"
                                 z3="-0.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.4217"
                                 y3="-3.0275"
                                 z3="-1.5301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.9081"
                                 y3="-2.0110"
                                 z3="-2.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.9124"
                                 y3="-0.9103"
                                 z3="2.4586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9152"
                                 y3="-1.9522"
                                 z3="1.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.2245"
                                 y3="-0.7673"
                                 z3="1.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7775351 0.5947646 0.4551679</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13229 0.85937 0.93342 0.94569 0.99069 1.31289 1.14250 0.19294 0.44017 0.34289 1.13249 0.85919 0.97610 0.84633 1.20222 1.10963 1.07781 0.39605 0.22937 0.34876 1.17451 0.81375 0.73881 0.53738 0.86377 0.87024 0.76370 -0.06152 -0.03153 -0.08377 1.17440 0.81392 0.72431 0.50917 0.85769 0.84950 0.85493 -0.00924 -0.04070 -0.02849 1.17427 0.81390 0.72566 0.59493 0.87685 0.88032 0.89418 0.11073 0.05777 0.13543 1.17421 0.81410 0.72176 0.65749 0.86136 0.92791 0.91242 0.07777 0.22143 0.22956 1.17426 0.81411 0.72259 0.64165 0.88760 0.88825 0.90038 0.13244 0.12952 0.17375 1.17422 0.81414 0.72655 0.61651 0.89700 0.93271 0.87305 0.17493 0.23907 0.06927 1.17439 0.81404 0.74909 0.50333 0.72547 0.93978 0.91119 -0.00021 0.10200 0.05388 1.17419 0.81409 0.72545 0.64414 0.89800 0.89383 0.92507 0.15256 0.10140 0.23537 1.17463 0.81372 0.79395 0.33665 0.83231 0.87093 0.75614 0.09388 0.03038 0.11707 1.17422 0.81420 0.72340 0.71315 0.91311 0.89180 0.91578 0.21419 0.19587 0.22965 1.17421 0.81423 0.72331 0.71100 0.91409 0.91485 0.89590 0.21519 0.23514 0.17755 1.17419 0.81426 0.72278 0.71183 0.91352 0.88659 0.93081 0.21293 0.16068 0.25016 1.17420 0.81426 0.72783 0.68602 0.91179 0.90015 0.92334 0.19765 0.18441 0.21802 0.51619 0.24204 0.52076 0.24995 0.51898 0.24086 0.51861 0.27107 0.51504 0.24120 0.51907 0.24459 0.51791 0.24276 0.52665 0.27231 0.51548 0.25416 0.51343 0.23887 0.51411 0.23939 0.51833 0.27126 0.51405 0.26469 0.51687 0.25830 0.51929 0.25994 0.51395 0.26392 0.51139 0.23771 0.51111 0.24685 0.51894 0.27335 0.51335 0.25292 0.51259 0.26170 0.51354 0.27383</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5813 3.6786 -2.1734</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5559</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.6430 -100.9153 -91.7710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0209 1.2749 3.8238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8001 -7.4722 1.6721 -6.0209 1.2749 3.8238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.6330 13.5037 6.3176 14.5298 9.3380 1.2827 -4.4761 -4.9472 -6.4531 -7.9655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1850.5248 -1424.7349 -661.0033 23.0208 -5.1299 -21.0039 15.3251 -9.7722 -5.7231 -574.1584 -423.7372 -343.8347 8.5620 6.4194 15.4339</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.906373"
                                 y3="-0.168283"
                                 z3="0.837404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.824166"
                                 y3="-2.561974"
                                 z3="0.499231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.190894"
                                 y3="0.293109"
                                 z3="-0.392697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.761588"
                                 y3="1.48857"
                                 z3="0.01792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.630749"
                                 y3="-0.948424"
                                 z3="-0.914071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.317929"
                                 y3="0.705569"
                                 z3="-1.396733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.780871"
                                 y3="0.973115"
                                 z3="1.07776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.623131"
                                 y3="0.105604"
                                 z3="-0.815966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.367491"
                                 y3="0.085606"
                                 z3="0.706836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.603823"
                                 y3="-0.255394"
                                 z3="0.61897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.69534"
                                 y3="-1.36951"
                                 z3="0.116072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.044777"
                                 y3="2.63244"
                                 z3="0.6920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.498936"
                                 y3="2.06896"
                                 z3="-1.220339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.230118"
                                 y3="-2.152284"
                                 z3="-1.336854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.111299"
                                 y3="-0.991678"
                                 z3="1.49647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.196671"
                                 y3="-0.582763"
                                 z3="-1.799174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.401398"
                                 y3="1.804353"
                                 z3="-1.453197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.10974"
                                 y3="0.341027"
                                 z3="-2.41666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.469677"
                                 y3="1.797599"
                                 z3="1.346107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.215719"
                                 y3="0.700504"
                                 z3="1.98824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.777959"
                                 y3="-0.92541"
                                 z3="-1.179235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.513859"
                                 y3="0.703078"
                                 z3="-1.078041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.586894"
                                 y3="1.088759"
                                 z3="1.135203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.285657"
                                 y3="0.036322"
                                 z3="-0.206827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.22764"
                                 y3="-0.648381"
                                 z3="1.439907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.621886"
                                 y3="2.247117"
                                 z3="1.550029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.738678"
                                 y3="3.136079"
                                 z3="-0.005217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.652662"
                                 y3="3.403298"
                                 z3="1.070107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.784436"
                                 y3="2.411998"
                                 z3="-1.990787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.182905"
                                 y3="1.344097"
                                 z3="-1.696747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.104733"
                                 y3="2.943017"
                                 z3="-0.916467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.839035"
                                 y3="-2.502502"
                                 z3="-0.487181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.42039"
                                 y3="-2.990196"
                                 z3="-1.638568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.893073"
                                 y3="-1.905328"
                                 z3="-2.184162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.807069"
                                 y3="-0.977577"
                                 z3="2.557294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.887036"
                                 y3="-1.992576"
                                 z3="1.08744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.203125"
                                 y3="-0.824543"
                                 z3="1.445735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.646911 0.000000 1.495976 3.606592 0.000000 2.489741 4.215168 1.582705 0.000000 2.457444 2.454630 1.577445 2.612406 0.000000 2.434001 4.913682 1.564742 2.634145 2.601153 0.000000 2.929478 3.582377 2.551961 1.558169 2.997079 3.974575 0.000000 2.399147 5.350156 2.475903 3.750238 3.421745 1.549452 4.871756 0.000000 1.488748 4.962133 2.447367 3.497720 3.561741 2.431242 4.258422 1.544241 0.000000 3.518065 2.437728 3.022378 2.607010 2.592977 4.512942 1.548216 5.432349 4.983770 0.000000 2.955026 1.259118 2.565351 3.008346 1.540085 3.959081 2.533781 4.657666 4.355797 1.522991 0.000000 2.933861 5.523771 2.582709 1.553398 3.982259 3.113928 2.497030 3.912387 3.446967 3.919184 4.401739 0.000000 3.876220 4.950581 2.587308 1.553648 3.154704 3.134434 2.561567 4.583637 4.753626 3.163299 3.694272 2.521428 0.000000 3.020097 2.785522 2.621626 4.009329 1.539194 3.058471 4.431992 3.331051 3.708530 3.931242 2.535965 5.200403 4.563125 0.000000 2.444186 5.274384 3.707884 4.830838 4.451461 3.803610 5.288578 2.605705 1.528828 5.828786 5.015181 4.815077 6.164644 4.204277 0.000000 3.397961 3.097368 2.161173 2.789543 1.112377 2.853940 3.322468 4.003928 4.407954 2.816855 2.129744 4.252608 2.730944 2.170913 5.439402 0.000000 3.063201 5.768973 2.207677 2.634846 3.463822 1.103396 4.150125 2.187337 2.924580 4.957644 4.703807 2.669835 2.921674 4.128004 4.409319 3.545136 0.000000 3.299953 5.053477 2.223286 3.278094 2.636239 1.102944 4.578879 2.215400 3.376893 4.833355 4.148390 4.006056 3.349944 2.855926 4.592922 2.560119 1.776133 0.000000 3.939694 4.487735 3.516471 2.185669 4.003836 4.802255 1.107357 5.785681 5.170859 2.182087 3.484704 2.728974 2.757285 5.485322 6.240992 4.144812 4.777172 5.393722 0.000000 2.565636 3.637461 2.795244 2.170124 3.388888 4.228171 1.105752 4.791059 3.854801 2.171514 2.831961 2.646028 3.499695 4.613577 4.672088 3.998955 4.462205 4.994009 1.785599 0.000000 2.853578 5.164798 2.965862 4.448469 3.419084 2.199793 5.429673 1.104050 2.178968 5.713672 4.678189 4.861080 5.221090 2.832236 2.697203 4.037254 3.069460 2.432702 6.428827 5.350323 0.000000 3.350699 6.453128 3.417583 4.483032 4.464541 2.218937 5.723160 1.104108 2.209348 6.420636 5.732128 4.346264 5.197500 4.359248 3.108434 4.935841 2.411647 2.775387 6.548067 5.636577 1.789907 0.000000 2.119667 5.761056 2.950992 3.552535 4.324681 2.857937 4.369673 2.185170 1.112632 5.386724 5.041750 3.006949 4.816989 4.708484 2.175714 5.071481 2.935522 3.918778 5.110368 3.916412 3.074086 2.430321 0.000000 4.324974 3.063595 3.490973 2.920695 2.918639 4.801746 2.189092 5.940507 5.726717 1.109926 2.147028 4.317350 2.889844 4.292741 6.699183 2.698647 5.162156 4.929068 2.485865 3.089352 6.215943 6.887452 6.115188 0.000000 4.205184 2.552734 3.991393 3.559497 3.517823 5.526473 2.203076 6.315772 5.690485 1.103414 2.149536 4.693812 4.177233 4.682757 6.348480 3.823714 5.984476 5.887690 2.562446 2.483543 6.557734 7.322180 6.076126 1.784353 0.000000 2.534349 5.496790 2.788922 2.199262 4.225206 3.397683 2.760319 3.766828 2.903487 4.187438 4.528329 1.103514 3.493504 5.276581 4.085320 4.746845 3.134175 4.427844 3.130722 2.441481 4.707702 4.201704 2.318433 4.821105 4.818183 0.000000 3.414226 6.268209 2.921076 2.228367 4.402784 2.859935 3.492761 3.659543 3.530643 4.802501 5.122449 1.105107 2.760830 5.477105 4.992272 4.560005 2.075895 3.710129 3.729765 3.704803 4.693899 3.843446 2.984625 5.083740 5.669409 1.795185 0.000000 3.903964 6.105964 3.539019 2.187498 4.782774 4.152863 2.679310 5.016262 4.501152 4.170921 4.977656 1.106169 2.782585 6.118600 5.802156 4.941398 3.625308 4.963982 2.440490 2.909484 5.963759 5.409772 3.981967 4.460914 4.814911 1.786493 1.778639 0.000000 4.185135 5.658766 2.827516 2.210915 3.532049 2.772136 3.532597 4.279156 4.756460 4.151624 4.423619 2.816653 1.105339 4.721189 6.238808 3.029067 2.331546 2.838696 3.788454 4.352915 4.948492 4.714749 4.784208 3.883613 5.206230 3.813438 2.605121 3.220111 0.000000 4.272336 4.495376 2.905174 2.231837 2.877051 3.571213 2.827922 5.040597 5.297840 2.845714 3.299650 3.511197 1.104628 4.263435 6.609166 2.167012 3.621930 3.516523 3.089799 3.863778 5.479841 5.766006 5.553028 2.268523 3.860057 4.384501 3.822056 3.773252 1.783980 0.000000 4.671511 5.691033 3.544890 2.189186 4.161243 4.117213 2.821762 5.514863 5.549837 3.582805 4.453272 2.702594 1.106030 5.620530 6.964990 3.746315 3.725264 4.399291 2.562110 3.775782 6.234939 6.050786 5.446007 3.216683 4.439771 3.741969 2.992095 2.503366 1.783067 1.780869 0.000000 2.684704 2.840630 2.871316 4.329639 2.181206 3.368730 4.625241 3.176998 3.234217 4.257504 2.840888 5.328127 5.186704 1.102442 3.373521 3.090441 4.449544 3.447003 5.727075 4.539710 2.593374 4.216581 4.310950 4.851526 4.867163 5.172645 5.660032 6.287192 5.389694 5.038997 6.205138 0.000000 3.981700 2.593096 3.564542 4.787454 2.176691 4.091322 4.993714 4.418560 4.767994 4.164494 2.707561 6.104258 5.189725 1.102854 5.127901 2.534589 5.132346 3.747502 6.002570 5.235223 3.834549 5.425199 5.777148 4.406750 4.779305 6.219561 6.445349 6.947492 5.425891 4.679310 6.209788 1.774736 0.000000 3.485307 3.874941 2.921563 4.370997 2.202460 2.759951 5.106422 2.984780 3.807309 4.775785 3.504007 5.439049 4.737682 1.103824 4.393443 2.502883 3.815028 2.268725 6.122300 5.352224 2.350088 3.859509 4.780352 5.014144 5.629748 5.591112 5.494309 6.415690 4.635811 4.500886 5.839550 1.799801 1.788797 0.000000 2.688051 5.309828 4.142639 5.026491 4.885674 4.548059 5.200328 3.547675 2.178940 5.792789 5.136620 4.913430 6.487957 4.815081 1.103676 5.929977 5.079280 5.418474 6.083801 4.395748 3.737006 4.066917 2.518047 6.766806 6.146107 4.023463 5.269428 5.776983 6.713655 6.956067 7.180798 3.932859 5.663249 5.196682 0.000000 2.704364 4.781801 3.832016 5.155065 4.179845 3.989135 5.530349 2.845164 2.175690 5.778131 4.725456 5.442938 6.407704 3.600267 1.104262 5.195842 4.804022 4.569814 6.567093 4.989661 2.507699 3.514081 3.096286 6.625231 6.270594 4.829066 5.666784 6.453311 6.508107 6.677528 7.300238 2.633204 4.400617 3.832346 1.788040 0.000000 3.416038 6.343719 4.552689 5.660169 5.380554 4.329575 6.259008 2.911502 2.178048 6.880553 6.070987 5.459918 6.927757 5.028965 1.105709 6.304418 4.812959 5.083865 7.170205 5.655435 2.988601 3.029547 2.523758 7.717117 7.432855 4.719241 5.458405 6.449373 6.867361 7.440401 7.717744 4.227152 5.964886 5.029979 1.791076 1.795763 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7524935 0.5865100 0.4513487</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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8688 LenP2D= 29357.</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= 194 RedAO= T EigKep= 1.51D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37.</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">-657.736389830562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.885386313760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148996483197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.059187134493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173800820734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.335973339205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.723213795288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.057994759588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.722021420383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.141975006761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083980247173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142237389636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262382874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142284046605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046656969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142286770709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002724104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142608988030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322217321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609819581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000831552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609727228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609865404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609875615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609876262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609876378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.142609876399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-658.142609876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.555889021048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.839172843151e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372330354447e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   402653184 MDV=   223621255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621255 LenY=   223583178</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=  18915 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">6.22121609e-01 1.44728201e+00 -8.55088821e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017014427 -0.011584337 0.014836012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395648 -0.041019778 0.013846758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018009802 0.011559168 -0.012685300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005187093 0.007165844 0.005297838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200969 -0.010155697 0.006989089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003386 0.008243834 -0.012325442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509606 0.006410928 -0.000245304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010293371 -0.002746018 -0.009429952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025682835 -0.005097814 0.009776089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001760620 -0.003683177 0.005135454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005615471 0.024137314 -0.013522229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003503374 -0.003920486 -0.000692961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001748876 -0.003154998 -0.001152989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003696192 -0.000784280 -0.002874977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002887489 -0.002654559 0.007857009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004319848 0.008267880 -0.005186712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003580235 0.008045246 0.001212170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003331053 -0.003127868 -0.004174906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001762310 0.007535613 -0.000023623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489972 -0.001719441 0.003432405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001755810 -0.006962949 0.001166278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005008796 0.003737223 -0.000871641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004880510 0.010532250 0.002623459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004396891 0.004603202 -0.007364764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004241835 -0.003952178 0.002331995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002628776 -0.004097830 0.004550598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005734915 0.003378105 -0.004928058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005674478 0.003054632 -0.000015032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005118128 0.002442838 -0.004142555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004136535 -0.005243751 -0.004527174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003437356 0.003940130 0.003622830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001685416 -0.000504260 0.004662437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608064 -0.002558091 0.000634384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005756275 0.002399175 -0.005434137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000424983 0.000705904 0.006759827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327206 -0.005012439 -0.004364787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006570948 0.001820665 -0.000772087</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041019778</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007900255</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">-658.153321330993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153376202354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054871361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153373242803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002959551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153376681664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003438861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153641824187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265142523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642469265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000645078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642419618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642495753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642497998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642498469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642498552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153642498574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-658.153642499</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">6.547266089127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.815438166725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361056008952e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   402653184 MDV=   223621255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621255 LenY=   223583178</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=  18915 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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.547266089127D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2047.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T22:00:50.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.292863 -0.177939 0.414669 0.294517 -0.264055 -0.598023 -0.464547 -0.517462 0.027050 -0.564100 0.180327 -0.785375 -0.775482 -0.777757 -0.737649 0.241773 0.229285 0.240164 0.210318 0.243761 0.236341 0.239325 0.201041 0.230364 0.247700 0.246496 0.210412 0.221256 0.224830 0.220770 0.222129 0.250895 0.242042 0.207713 0.233737 0.225704 0.212631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">37  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="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13240 0.85930 0.93927 0.95898 0.97505 1.30347 1.12257 0.22292 0.45173 0.35281 1.13254 0.85914 0.97825 0.85893 1.18440 1.08622 1.09552 0.40259 0.23435 0.36737 1.17459 0.81373 0.73879 0.55401 0.85366 0.86385 0.74773 -0.05618 -0.02536 -0.06979 1.17441 0.81392 0.72398 0.51332 0.85482 0.84859 0.85274 -0.00630 -0.03049 -0.02481 1.17431 0.81391 0.72427 0.60958 0.86999 0.87637 0.88518 0.10813 0.05107 0.13208 1.17427 0.81413 0.72056 0.67799 0.84494 0.92173 0.90375 0.08885 0.21125 0.21095 1.17430 0.81413 0.72159 0.65502 0.88571 0.87548 0.89521 0.12782 0.12197 0.16756 1.17429 0.81418 0.72566 0.63623 0.88436 0.92539 0.85643 0.17059 0.23331 0.07684 1.17451 0.81405 0.74848 0.53066 0.69998 0.92867 0.89761 0.01562 0.09846 0.05489 1.17425 0.81412 0.72368 0.66273 0.89027 0.88025 0.91676 0.15723 0.10432 0.22522 1.17470 0.81376 0.79413 0.35428 0.81045 0.86232 0.75529 0.09905 0.02666 0.12020 1.17425 0.81421 0.72198 0.72258 0.90771 0.88699 0.91149 0.20897 0.19356 0.22585 1.17424 0.81425 0.72158 0.72095 0.90718 0.91103 0.88991 0.21656 0.23380 0.17819 1.17421 0.81428 0.72197 0.71952 0.90792 0.88633 0.92331 0.21030 0.16374 0.24039 1.17423 0.81429 0.72686 0.69490 0.90728 0.89256 0.91720 0.19692 0.17841 0.21586 0.51057 0.25887 0.51668 0.26208 0.51525 0.25267 0.51435 0.28571 0.51086 0.24673 0.51491 0.25336 0.51361 0.25849 0.51927 0.29123 0.50864 0.27275 0.50955 0.24505 0.51028 0.24358 0.51342 0.28179 0.51064 0.27339 0.51276 0.26032 0.51443 0.26822 0.51010 0.27190 0.50828 0.24719 0.50817 0.25182 0.51438 0.28260 0.50897 0.25694 0.50887 0.26799 0.50867 0.28392</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.318496 -0.199309 0.404976 0.279815 -0.244888 -0.568429 -0.438797 -0.497269 0.037079 -0.548822 0.189154 -0.767593 -0.767705 -0.761968 -0.718519 0.230561 0.221243 0.232078 0.199943 0.242410 0.231726 0.227892 0.189497 0.218617 0.245402 0.246145 0.204795 0.215973 0.226925 0.217356 0.218000 0.244534 0.240011 0.203021 0.234090 0.223143 0.207408</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">6.49827681e-01 1.52381450e+00 -7.95135257e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6517 3.8731 -2.0210</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6705</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.2575 -101.8809 -91.8782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3495 1.4618 3.3781</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4147 -8.2087 1.7940 -6.3495 1.4618 3.3781</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.6078 18.2422 7.5566 15.6991 9.1488 3.4983 -3.7252 -4.6344 -6.0230 -7.3602</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1852.3584 -1460.8344 -698.8978 21.4716 -10.6127 -29.0086 20.3313 -19.2895 -2.5244 -580.5288 -429.6089 -354.0708 9.0777 1.7777 14.9521</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-658.1536425</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.428E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.754E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7691709,-6.1029442,1.3337733,-4.720667,1.0868478,2.5115599</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6498277 1.5238145 -0.7951353</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.90637347"
                        y3="-0.168283"
                        z3="0.8374042">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008500 0.000047338 -0.000083242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061905 -0.000080493 0.000010345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032439 -0.000080942 0.000089891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001150 0.000038040 0.000103073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000192568 0.000134518 0.000027127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000135313 -0.000042548 -0.000052938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011843 -0.000134505 -0.000144701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036010 0.000031077 0.000066710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000114559 -0.000146562 0.000003474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000186053 0.000266018 0.000178634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000136927 -0.000191269 -0.000117057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018083 -0.000025631 -0.000072214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024050 -0.000022092 0.000022105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000807 -0.000047140 0.000112412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018932 0.000023806 -0.000015009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000034598 0.000004253 -0.000013087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027810 0.000157594 0.000035815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009705 0.000016088 -0.000069475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023665 0.000111382 -0.000030488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006388 -0.000032236 0.000095786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000040339 -0.000093658 -0.000025875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000069745 0.000017826 -0.000081942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000079656 0.000163434 0.000063262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000059977 0.000019674 -0.000093993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000055678 -0.000059823 0.000091288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011992 -0.000049848 -0.000000075</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103388</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.90637"
                        y3="-0.16828"
                        z3="0.8374"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82417"
                        y3="-2.56197"
                        z3="0.49923"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.19089"
                        y3="0.29311"
                        z3="-0.3927"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.76159"
                        y3="1.48857"
                        z3="0.01792"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63075"
                        y3="-0.94842"
                        z3="-0.91407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.31793"
                        y3="0.70557"
                        z3="-1.39673"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78087"
                        y3="0.97312"
                        z3="1.07776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.62313"
                        y3="0.1056"
                        z3="-0.81597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36749"
                        y3="0.08561"
                        z3="0.70684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60382"
                        y3="-0.25539"
                        z3="0.61897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69534"
                        y3="-1.36951"
                        z3="0.11607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.04478"
                        y3="2.63244"
                        z3="0.6920"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.49894"
                        y3="2.06896"
                        z3="-1.22034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.23012"
                        y3="-2.15228"
                        z3="-1.33685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1113"
                        y3="-0.99168"
                        z3="1.49647"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.19667"
                        y3="-0.58276"
                        z3="-1.79917"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4014"
                        y3="1.80435"
                        z3="-1.4532"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10974"
                        y3="0.34103"
                        z3="-2.41666"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.46968"
                        y3="1.7976"
                        z3="1.34611"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.21572"
                        y3="0.7005"
                        z3="1.98824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.77796"
                        y3="-0.92541"
                        z3="-1.17924"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.51386"
                        y3="0.70308"
                        z3="-1.07804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58689"
                        y3="1.08876"
                        z3="1.1352"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.28566"
                        y3="0.03632"
                        z3="-0.20683"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22764"
                        y3="-0.64838"
                        z3="1.43991"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.62189"
                        y3="2.24712"
                        z3="1.55003"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.73868"
                        y3="3.13608"
                        z3="-0.00522"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65266"
                        y3="3.4033"
                        z3="1.07011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.78444"
                        y3="2.4120"
                        z3="-1.99079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1829"
                        y3="1.3441"
                        z3="-1.69675"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.10473"
                        y3="2.94302"
                        z3="-0.91647"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.83904"
                        y3="-2.5025"
                        z3="-0.48718"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42039"
                        y3="-2.9902"
                        z3="-1.63857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.89307"
                        y3="-1.90533"
                        z3="-2.18416"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80707"
                        y3="-0.97758"
                        z3="2.55729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.88704"
                        y3="-1.99258"
                        z3="1.08744"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.20312"
                        y3="-0.82454"
                        z3="1.44574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-17531.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=000103388-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103388</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000678 0.000159 0.061488 0.019768</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.958808e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1141.5019494239</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.906373"
                                 y3="-0.168283"
                                 z3="0.837404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.824166"
                                 y3="-2.561974"
                                 z3="0.499231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.190894"
                                 y3="0.293109"
                                 z3="-0.392697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.761588"
                                 y3="1.48857"
                                 z3="0.01792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.630749"
                                 y3="-0.948424"
                                 z3="-0.914071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.317929"
                                 y3="0.705569"
                                 z3="-1.396733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.780871"
                                 y3="0.973115"
                                 z3="1.07776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.623131"
                                 y3="0.105604"
                                 z3="-0.815966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.367491"
                                 y3="0.085606"
                                 z3="0.706836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.603823"
                                 y3="-0.255394"
                                 z3="0.61897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.69534"
                                 y3="-1.36951"
                                 z3="0.116072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.044777"
                                 y3="2.63244"
                                 z3="0.6920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.498936"
                                 y3="2.06896"
                                 z3="-1.220339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.230118"
                                 y3="-2.152284"
                                 z3="-1.336854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.111299"
                                 y3="-0.991678"
                                 z3="1.49647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.196671"
                                 y3="-0.582763"
                                 z3="-1.799174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.401398"
                                 y3="1.804353"
                                 z3="-1.453197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.10974"
                                 y3="0.341027"
                                 z3="-2.41666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.469677"
                                 y3="1.797599"
                                 z3="1.346107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.215719"
                                 y3="0.700504"
                                 z3="1.98824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.777959"
                                 y3="-0.92541"
                                 z3="-1.179235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.513859"
                                 y3="0.703078"
                                 z3="-1.078041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.586894"
                                 y3="1.088759"
                                 z3="1.135203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.285657"
                                 y3="0.036322"
                                 z3="-0.206827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.22764"
                                 y3="-0.648381"
                                 z3="1.439907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.621886"
                                 y3="2.247117"
                                 z3="1.550029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.738678"
                                 y3="3.136079"
                                 z3="-0.005217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.652662"
                                 y3="3.403298"
                                 z3="1.070107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.784436"
                                 y3="2.411998"
                                 z3="-1.990787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.182905"
                                 y3="1.344097"
                                 z3="-1.696747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.104733"
                                 y3="2.943017"
                                 z3="-0.916467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.839035"
                                 y3="-2.502502"
                                 z3="-0.487181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.42039"
                                 y3="-2.990196"
                                 z3="-1.638568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.893073"
                                 y3="-1.905328"
                                 z3="-2.184162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.807069"
                                 y3="-0.977577"
                                 z3="2.557294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.887036"
                                 y3="-1.992576"
                                 z3="1.08744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.203125"
                                 y3="-0.824543"
                                 z3="1.445735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.646911 0.000000 1.495975 3.606591 0.000000 2.489741 4.215168 1.582705 0.000000 2.457444 2.454630 1.577445 2.612406 0.000000 2.434002 4.913683 1.564743 2.634146 2.601154 0.000000 2.929478 3.582377 2.551962 1.558170 2.997079 3.974576 0.000000 2.399147 5.350156 2.475902 3.750238 3.421744 1.549452 4.871756 0.000000 1.488749 4.962133 2.447367 3.497720 3.561741 2.431242 4.258423 1.544240 0.000000 3.518064 2.437727 3.022378 2.607010 2.592976 4.512942 1.548216 5.432348 4.983770 0.000000 2.955026 1.259118 2.565351 3.008346 1.540085 3.959081 2.533782 4.657666 4.355796 1.522991 0.000000 2.933861 5.523771 2.582709 1.553399 3.982259 3.113929 2.497030 3.912387 3.446967 3.919184 4.401739 0.000000 3.876219 4.950580 2.587308 1.553647 3.154704 3.134434 2.561566 4.583636 4.753625 3.163298 3.694272 2.521428 0.000000 3.020096 2.785523 2.621625 4.009328 1.539193 3.058471 4.431992 3.331050 3.708529 3.931242 2.535965 5.200402 4.563124 0.000000 2.444186 5.274384 3.707883 4.830838 4.451461 3.803610 5.288578 2.605705 1.528827 5.828785 5.015180 4.815076 6.164643 4.204276 0.000000 3.397960 3.097369 2.161172 2.789543 1.112377 2.853940 3.322468 4.003927 4.407953 2.816854 2.129744 4.252608 2.730943 2.170913 5.439401 0.000000 3.063200 5.768973 2.207677 2.634846 3.463822 1.103395 4.150125 2.187337 2.924580 4.957643 4.703807 2.669835 2.921674 4.128003 4.409318 3.545135 0.000000 3.299953 5.053478 2.223286 3.278094 2.636240 1.102944 4.578880 2.215400 3.376893 4.833355 4.148390 4.006056 3.349944 2.855926 4.592921 2.560119 1.776133 0.000000 3.939693 4.487734 3.516471 2.185669 4.003836 4.802256 1.107356 5.785681 5.170859 2.182087 3.484704 2.728973 2.757285 5.485321 6.240991 4.144811 4.777172 5.393723 0.000000 2.565636 3.637460 2.795245 2.170125 3.388888 4.228172 1.105752 4.791059 3.854801 2.171514 2.831962 2.646028 3.499695 4.613577 4.672088 3.998955 4.462205 4.994009 1.785599 0.000000 2.853578 5.164799 2.965862 4.448469 3.419083 2.199792 5.429674 1.104050 2.178968 5.713671 4.678189 4.861080 5.221089 2.832235 2.697203 4.037253 3.069459 2.432702 6.428827 5.350323 0.000000 3.350699 6.453128 3.417582 4.483032 4.464540 2.218937 5.723160 1.104108 2.209348 6.420635 5.732127 4.346264 5.197499 4.359247 3.108434 4.935840 2.411647 2.775386 6.548066 5.636576 1.789906 0.000000 2.119667 5.761056 2.950992 3.552535 4.324681 2.857937 4.369673 2.185170 1.112633 5.386723 5.041750 3.006948 4.816989 4.708484 2.175714 5.071481 2.935522 3.918778 5.110366 3.916412 3.074086 2.430322 0.000000 4.324974 3.063595 3.490973 2.920695 2.918639 4.801747 2.189092 5.940507 5.726717 1.109926 2.147029 4.317350 2.889844 4.292742 6.699183 2.698647 5.162156 4.929069 2.485865 3.089353 6.215943 6.887452 6.115188 0.000000 4.205183 2.552734 3.991393 3.559497 3.517823 5.526473 2.203075 6.315772 5.690485 1.103415 2.149537 4.693811 4.177232 4.682757 6.348480 3.823714 5.984476 5.887691 2.562445 2.483543 6.557734 7.322179 6.076126 1.784353 0.000000 2.534349 5.496790 2.788922 2.199262 4.225206 3.397683 2.760319 3.766828 2.903488 4.187437 4.528329 1.103514 3.493503 5.276581 4.085320 4.746844 3.134174 4.427844 3.130721 2.441482 4.707702 4.201704 2.318433 4.821105 4.818183 0.000000 3.414226 6.268209 2.921076 2.228367 4.402784 2.859935 3.492761 3.659543 3.530643 4.802501 5.122449 1.105107 2.760830 5.477104 4.992271 4.560005 2.075895 3.710129 3.729765 3.704803 4.693898 3.843446 2.984624 5.083740 5.669409 1.795184 0.000000 3.903964 6.105964 3.539019 2.187498 4.782774 4.152863 2.679310 5.016261 4.501152 4.170921 4.977656 1.106168 2.782585 6.118599 5.802155 4.941397 3.625307 4.963981 2.440489 2.909484 5.963758 5.409771 3.981966 4.460914 4.814911 1.786492 1.778638 0.000000 4.185134 5.658765 2.827517 2.210915 3.532049 2.772136 3.532598 4.279155 4.756460 4.151624 4.423619 2.816653 1.105340 4.721188 6.238808 3.029067 2.331546 2.838695 3.788454 4.352915 4.948491 4.714748 4.784207 3.883614 5.206230 3.813437 2.605121 3.220111 0.000000 4.272336 4.495376 2.905175 2.231837 2.877051 3.571213 2.827923 5.040597 5.297841 2.845714 3.299651 3.511197 1.104629 4.263436 6.609166 2.167011 3.621930 3.516523 3.089800 3.863779 5.479841 5.766006 5.553028 2.268524 3.860057 4.384501 3.822057 3.773252 1.783981 0.000000 4.671511 5.691032 3.544891 2.189186 4.161244 4.117213 2.821762 5.514863 5.549838 3.582805 4.453272 2.702595 1.106031 5.620529 6.964990 3.746315 3.725264 4.399292 2.562110 3.775782 6.234938 6.050786 5.446006 3.216682 4.439770 3.741969 2.992096 2.503367 1.783067 1.780869 0.000000 2.684704 2.840631 2.871316 4.329639 2.181206 3.368730 4.625242 3.176998 3.234217 4.257503 2.840887 5.328128 5.186704 1.102441 3.373521 3.090440 4.449544 3.447003 5.727075 4.539710 2.593373 4.216579 4.310951 4.851527 4.867163 5.172645 5.660031 6.287192 5.389694 5.038997 6.205138 0.000000 3.981699 2.593096 3.564541 4.787454 2.176690 4.091322 4.993714 4.418560 4.767993 4.164493 2.707560 6.104258 5.189724 1.102855 5.127901 2.534589 5.132346 3.747502 6.002570 5.235222 3.834549 5.425198 5.777148 4.406750 4.779305 6.219561 6.445349 6.947491 5.425891 4.679310 6.209787 1.774736 0.000000 3.485307 3.874941 2.921562 4.370997 2.202460 2.759951 5.106422 2.984779 3.807308 4.775784 3.504006 5.439049 4.737682 1.103824 4.393442 2.502883 3.815028 2.268724 6.122300 5.352224 2.350088 3.859508 4.780353 5.014144 5.629748 5.591111 5.494308 6.415690 4.635810 4.500886 5.839550 1.799800 1.788797 0.000000 2.688052 5.309828 4.142639 5.026491 4.885675 4.548060 5.200328 3.547675 2.178941 5.792789 5.136620 4.913431 6.487956 4.815081 1.103677 5.929977 5.079280 5.418474 6.083800 4.395748 3.737007 4.066917 2.518048 6.766806 6.146107 4.023464 5.269428 5.776983 6.713655 6.956068 7.180799 3.932859 5.663249 5.196682 0.000000 2.704365 4.781802 3.832016 5.155066 4.179846 3.989135 5.530350 2.845164 2.175690 5.778131 4.725456 5.442939 6.407704 3.600267 1.104263 5.195842 4.804022 4.569814 6.567093 4.989661 2.507699 3.514081 3.096287 6.625232 6.270595 4.829067 5.666784 6.453311 6.508107 6.677528 7.300238 2.633204 4.400617 3.832347 1.788040 0.000000 3.416038 6.343719 4.552689 5.660170 5.380555 4.329575 6.259009 2.911502 2.178048 6.880553 6.070987 5.459918 6.927756 5.028964 1.105709 6.304418 4.812959 5.083865 7.170205 5.655435 2.988602 3.029548 2.523759 7.717118 7.432855 4.719242 5.458405 6.449372 6.867361 7.440401 7.717744 4.227152 5.964886 5.029979 1.791077 1.795764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.906409"
                                 y3="0.099478"
                                 z3="-0.814729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.577783"
                                 y3="2.758145"
                                 z3="-0.569292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.106613"
                                 y3="-0.283188"
                                 z3="0.390192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.947475"
                                 y3="-1.377513"
                                 z3="-0.052873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.602386"
                                 y3="1.036766"
                                 z3="0.883522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.151426"
                                 y3="-0.804257"
                                 z3="1.431957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.872836"
                                 y3="-0.765057"
                                 z3="-1.146718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.529579"
                                 y3="-0.341265"
                                 z3="0.89611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.329064"
                                 y3="-0.30046"
                                 z3="-0.634513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.582332"
                                 y3="0.541869"
                                 z3="-0.715983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.583353"
                                 y3="1.560017"
                                 z3="-0.182205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.238605"
                                 y3="-2.599256"
                                 z3="-0.699321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.781333"
                                 y3="-1.876327"
                                 z3="1.159432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.361047"
                                 y3="2.148753"
                                 z3="1.335627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.204413"
                                 y3="0.693501"
                                 z3="-1.398134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.232093"
                                 y3="0.733094"
                                 z3="1.748759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.121316"
                                 y3="-1.905659"
                                 z3="1.491011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.946727"
                                 y3="-0.417217"
                                 z3="2.444272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.632038"
                                 y3="-1.516515"
                                 z3="-1.438539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.25245"
                                 y3="-0.553961"
                                 z3="-2.037362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.775533"
                                 y3="0.669978"
                                 z3="1.264649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.345874"
                                 y3="-1.024908"
                                 z3="1.188257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.46023"
                                 y3="-1.322046"
                                 z3="-1.055358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.317795"
                                 y3="0.323293"
                                 z3="0.086049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.13498"
                                 y3="0.993265"
                                 z3="-1.557616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.403296"
                                 y3="-2.277066"
                                 z3="-1.537115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.376725"
                                 y3="-3.168226"
                                 z3="0.021029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.997243"
                                 y3="-3.296847"
                                 z3="-1.101122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.131753"
                                 y3="-2.287366"
                                 z3="1.953704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.404202"
                                 y3="-1.084461"
                                 z3="1.612408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.461812"
                                 y3="-2.685615"
                                 z3="0.834924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.030739"
                                 y3="2.432828"
                                 z3="0.507261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.211188"
                                 y3="3.049136"
                                 z3="1.615174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.966493"
                                 y3="1.838766"
                                 z3="2.204978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.936468"
                                 y3="0.706797"
                                 z3="-2.468709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.068842"
                                 y3="1.713272"
                                 z3="-0.99678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.27137"
                                 y3="0.416963"
                                 z3="-1.310267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,8,10,7,6,9,5,11,4,3,2,1/E:(3,4)/CRV:11.3,14.1/rA:37OO1CCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s6;s1s8;s7;s2s5s10;s4;s4;s5;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7524936 0.5865101 0.4513488</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= 9045 NPrTT= 44932 LenC2= 8688 LenP2D= 29357.</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= 194 RedAO= T EigKep= 1.51D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 192 192 192 MxSgAt= 37 MxSgA2= 37.</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">-657.766686975388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.906041975932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139355000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.046631005326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140589029394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-657.107457112112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.939173893214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.042843077401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.935385965289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153285120637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110442043236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153319844174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034723537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153389791951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069947778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153396022397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006230446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685290889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289268492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685658121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685513566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685859287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685877197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685877646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685877737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-658.153685877733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-658.153685878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.547263735105e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.815438053848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361056045036e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134188 IEndB=      134188 NGot=   402653184 MDV=   223620927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620927 LenY=   223582850</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=  18915 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652616 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=182616126.</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= 18915 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 1.53D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 112 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 4.49D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 3.27D-02 1.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 7.51D-06 1.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 6.00D-10 2.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 3.31D-14 1.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 496 with 114 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 139.16 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">149.284 1.358 144.036 0.777 -1.339 124.163</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">224.154 -1.389 245.735 -0.010 -12.144 214.115</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">PT2713.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T22:12:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.75147 -18.74294 -9.97521 -9.95967 -9.94748 -9.91807 -9.90782 -9.90182 -9.90016 -9.89621 -9.89348 -9.88996 -9.88415 -9.88324 -9.87506 -0.93876 -0.92628 -0.76373 -0.71515 -0.70864 -0.69191 -0.66372 -0.62175 -0.60774 -0.58863 -0.56922 -0.52514 -0.51772 -0.48760 -0.45917 -0.43832 -0.43057 -0.41590 -0.40845 -0.40613 -0.38393 -0.37815 -0.37027 -0.36529 -0.35701 -0.34697 -0.34533 -0.33475 -0.33206 -0.32695 -0.32059 -0.31720 -0.31134 -0.30540 -0.29955 -0.29706 -0.29462 -0.28565 -0.27084 -0.26509 -0.25767 -0.19805 -0.18551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.05297 0.05638 0.06742 0.07835 0.07951 0.09212 0.09932 0.10465 0.10942 0.11401 0.11522 0.12396 0.12623 0.13184 0.13932 0.14421 0.15537 0.15627 0.15880 0.16509 0.16779 0.17552 0.17834 0.17984 0.18818 0.19028 0.19503 0.19984 0.20499 0.21031 0.21770 0.22504 0.22961 0.23961 0.24125 0.24754 0.25364 0.26226 0.27855 0.29323 0.30001 0.30494 0.31733 0.32404 0.32870 0.33472 0.34460 0.34613 0.35970 0.36249 0.36912 0.38406 0.38918 0.39846 0.40224 0.41004 0.42078 0.42164 0.44118 0.44454 0.45494 0.46708 0.48262 0.50133 0.50876 0.51541 0.52712 0.54641 0.55066 0.55895 0.57207 0.60528 0.61754 0.63301 0.65822 0.66470 0.68737 0.73509 0.76075 0.85727 0.86824 0.87661 0.89824 0.90970 0.91771 0.92475 0.93994 0.95445 0.96540 0.98383 1.00179 1.01100 1.02753 1.04216 1.06449 1.06940 1.08553 1.08790 1.09870 1.10557 1.12361 1.13797 1.15802 1.16354 1.18487 1.19271 1.21137 1.22004 1.24317 1.24885 1.26205 1.29864 1.30997 1.32904 1.34235 1.38760 1.42593 1.46697 1.52210 1.67773 1.85702 22.41596 22.50338 22.54163 22.60431 22.61156 22.63423 22.64365 22.65522 22.66272 22.67824 22.68890 22.71749 22.73289 41.54981 41.62090</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.318381 -0.199255 0.404315 0.280203 -0.245230 -0.568165 -0.439014 -0.497387 0.037206 -0.548946 0.189244 -0.767207 -0.767797 -0.761992 -0.718619 0.230640 0.221234 0.232051 0.199943 0.242484 0.231762 0.227920 0.189501 0.218670 0.245425 0.246110 0.204732 0.215887 0.226949 0.217353 0.218025 0.244557 0.240037 0.203071 0.234099 0.223157 0.207417</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.318381 -0.199255 0.404315 0.280203 -0.014590 -0.114880 0.003413 -0.037705 0.226707 -0.084851 0.189244 -0.100478 -0.105470 -0.074326 -0.053946</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.64744473e-01 -1.57885743e+00 8.16665946e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49284348e+02 1.35817943e+00 1.44035553e+02 7.77071653e-01 -1.33909301e+00 1.24162671e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.4697 -0.0010 -0.0005 -0.0003 12.7830 22.8796 55.7208 79.0568 90.2192</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">55.6104 79.0534 90.0258 134.3082 173.0420 189.7584 199.2577 207.8452 218.8948 244.2409 252.5007 279.6001 301.5182 308.0282 319.3990 337.2527 347.7768 367.1636 416.5012 434.0257 472.1896 490.0935 523.5110 541.8230 558.6362 572.1161 683.7921 725.2901 760.9187 776.5940 808.5927 841.8560 862.8328 872.3673 902.6457 914.0613 928.7093 946.4801 960.6066 979.3696 997.7253 1008.4055 1020.7473 1033.3069 1057.2398 1067.4619 1081.5962 1102.0072 1126.3429 1139.5186 1151.1838 1162.3087 1187.0149 1190.5439 1211.7453 1221.9446 1239.7658 1252.3758 1268.4011 1289.1474 1297.4505 1308.7385 1315.0436 1320.0322 1342.2293 1354.8039 1374.1249 1387.4661 1391.5454 1396.5336 1447.8816 1454.2925 1456.8879 1459.3718 1463.4212 1471.9838 1473.9759 1475.7303 1482.6669 1483.4098 1494.2023 1496.4465 1630.1220 2936.1379 2954.9861 2972.0135 2977.8550 2980.8764 2987.2535 2989.6266 3002.0724 3012.4643 3023.4311 3052.1220 3063.4238 3068.7673 3069.9071 3071.3886 3074.7453 3083.4630 3086.4183 3088.9371 3095.4888 3096.8861 3107.1028</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.5771 3.5828 3.1331 2.2927 2.1591 2.1467 1.1122 1.1361 1.2371 1.2736 2.8083 2.7030 2.6066 2.2929 3.1231 2.5780 2.7074 2.8184 2.9095 2.4885 3.5176 2.8719 2.6073 3.0751 2.8457 3.3087 3.1498 4.3034 2.2833 2.8239 2.0246 2.4614 2.2335 2.1448 1.9641 1.8265 1.4301 2.1259 1.5011 1.4623 1.9198 1.3345 1.9078 1.7258 2.5669 2.2048 2.2557 2.1062 1.7552 2.1830 2.0231 2.1224 1.5986 2.1004 1.8260 1.9372 2.1827 1.7785 1.8075 1.4003 1.3074 1.3218 1.3477 1.6314 1.4874 1.5492 1.1960 1.2504 1.2156 1.2087 1.0818 1.0796 1.0681 1.0638 1.0684 1.0510 1.0511 1.0496 1.0555 1.0589 1.0660 1.0663 9.6552 1.0842 1.0793 1.0653 1.0360 1.0373 1.0361 1.0597 1.0360 1.0586 1.0623 1.1003 1.0991 1.1024 1.0981 1.0965 1.0978 1.1009 1.1018 1.0995 1.0996 1.0997 1.0996</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0083 0.0132 0.0150 0.0244 0.0381 0.0455 0.0260 0.0289 0.0349 0.0448 0.1055 0.1245 0.1396 0.1282 0.1877 0.1728 0.1929 0.2239 0.2974 0.2762 0.4621 0.4064 0.4210 0.5319 0.5232 0.6381 0.8677 1.3338 0.7789 1.0034 0.7799 1.0278 0.9797 0.9617 0.9429 0.8991 0.7268 1.1221 0.8161 0.8264 1.1260 0.7995 1.1712 1.0857 1.6904 1.4802 1.5548 1.5070 1.3119 1.6701 1.5796 1.6893 1.3271 1.7541 1.5797 1.7042 1.9766 1.6436 1.7133 1.3711 1.2967 1.3339 1.3732 1.6749 1.5788 1.6753 1.3305 1.4182 1.3868 1.3889 1.3362 1.3453 1.3357 1.3349 1.3480 1.3417 1.3455 1.3467 1.3671 1.3728 1.4022 1.4069 15.1165 5.5069 5.5525 5.5440 5.4127 5.4304 5.4473 5.5806 5.5011 5.6599 5.7211 6.0389 6.0771 6.1168 6.0973 6.0943 6.1150 6.1669 6.1838 6.1809 6.2078 6.2139 6.2544</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.5575 1.8001 0.7364 0.8241 0.4041 0.4219 0.0784 0.0764 0.6728 0.2270 2.2095 1.3852 1.5560 1.0821 1.4675 1.0892 3.2078 3.0850 3.4678 0.3420 1.7520 3.3257 0.0299 1.2210 0.4668 6.6355 2.5420 3.8830 5.9713 3.1546 1.1711 3.7822 31.5998 5.4363 3.6497 3.8725 5.6072 60.7697 10.2833 9.8440 13.4059 4.6794 31.6531 6.8521 42.5105 23.2328 6.7740 8.8444 6.8445 10.3972 21.5637 5.8420 6.9558 7.7040 10.3145 0.8041 9.2863 4.1203 4.2363 12.6319 1.8208 8.3119 3.8658 24.8695 0.7842 8.0731 22.2525 17.3394 34.6881 19.2175 14.3372 8.0603 6.0213 12.7589 8.8427 5.0197 5.3500 1.2548 0.7055 22.3889 12.6359 32.1515 157.4563 55.9921 12.7787 13.7744 36.0809 24.8524 24.3708 48.2450 23.3565 37.2170 24.1103 15.7974 14.1963 7.3737 57.5418 41.9734 16.7841 4.9436 59.7772 46.4026 28.5648 29.4414 18.4221</array>
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                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">852104.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">80.01 113.74 129.53 193.24 248.97 273.02 286.69 299.04 314.94 351.41 363.29 402.28 433.82 443.18 459.54 485.23 500.37 528.27 599.25 624.47 679.37 705.13 753.21 779.56 803.75 823.15 983.82 1043.53 1094.79 1117.34 1163.38 1211.24 1241.42 1255.14 1298.70 1315.13 1336.20 1361.77 1382.10 1409.09 1435.50 1450.87 1468.63 1486.70 1521.13 1535.84 1556.17 1585.54 1620.55 1639.51 1656.29 1672.30 1707.85 1712.92 1743.43 1758.10 1783.74 1801.89 1824.94 1854.79 1866.74 1882.98 1892.05 1899.23 1931.17 1949.26 1977.06 1996.25 2002.12 2009.30 2083.18 2092.40 2096.13 2099.71 2105.53 2117.85 2120.72 2123.24 2133.22 2134.29 2149.82 2153.05 2345.38 4224.44 4251.56 4276.06 4284.46 4288.81 4297.99 4301.40 4319.31 4334.26 4350.04 4391.32 4407.58 4415.27 4416.91 4419.04 4423.87 4436.41 4440.66 4444.29 4453.71 4455.72 4470.42</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.324550</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.340328</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.341272</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.283532</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-657.829136</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-657.813358</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-657.812414</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-657.870154</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">213.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">121.525</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.932</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.757</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">211.782</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">57.418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">47.837</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.914</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.660</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.402</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.854</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.230</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.063</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.968</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.536</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.408</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.373</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.313</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.225</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.580</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.176</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.092</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.434</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.904</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.396</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.829</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.731</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.272</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.683</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.198</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.602</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.158</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.561</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.092</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.736050e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.866907</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.442659</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.316080e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.499797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.361166</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.119753e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.078286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.600942</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.194457e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.288824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.480551</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1813 -4.0131 2.0758</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6700</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.1527 -103.1984 -92.0069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8146 -1.0232 3.7937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6333 -9.4124 1.7791 4.8146 -1.0232 3.7937</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.9874 -31.0534 -5.5250 19.2183 -8.0547 -3.9044 0.4572 1.9761 9.1226 -6.8775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1859.4422 -1480.6063 -697.4057 -8.0776 -5.4114 56.5948 24.9556 -0.9776 -4.2403 -570.1681 -432.0630 -352.3317 8.6374 -9.7999 -6.3510</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="136">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="58">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-658.1536859</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.552E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.593E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3245496</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3403281</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6495953 1.5235615 -0.7953035</array>
                  <array dataType="xsd:double"
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</module>
