<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.08013"
                        y3="1.40535"
                        z3="0.33096"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.05214"
                        y3="1.56157"
                        z3="1.37204"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.27277"
                        y3="-1.07649"
                        z3="0.14353"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.95317"
                        y3="0.33051"
                        z3="-0.33394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45036"
                        y3="0.62875"
                        z3="-0.76819"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50817"
                        y3="-2.11065"
                        z3="-0.72203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43775"
                        y3="-0.53009"
                        z3="-1.09303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.79037"
                        y3="-1.3661"
                        z3="-0.0070"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.00316"
                        y3="-1.92337"
                        z3="-0.61621"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87701"
                        y3="1.31613"
                        z3="-0.33034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.62711"
                        y3="-0.26297"
                        z3="0.64374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8634"
                        y3="-1.19563"
                        z3="1.62387"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3272"
                        y3="1.10053"
                        z3="0.01169"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.71657"
                        y3="-0.11423"
                        z3="-0.40477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3893"
                        y3="1.00606"
                        z3="0.53632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.54679"
                        y3="2.72827"
                        z3="-0.7109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.93577"
                        y3="-0.61612"
                        z3="-0.56657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45582"
                        y3="1.34945"
                        z3="-1.62167"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.82999"
                        y3="-2.02091"
                        z3="-1.77693"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.77857"
                        y3="-3.13567"
                        z3="-0.4067"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58023"
                        y3="-0.56205"
                        z3="-2.20006"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.03325"
                        y3="-2.34399"
                        z3="0.44589"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.05175"
                        y3="-1.44839"
                        z3="-1.07863"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.32647"
                        y3="-2.08634"
                        z3="0.43324"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.52796"
                        y3="-2.69553"
                        z3="-1.2105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.41401"
                        y3="-0.2249"
                        z3="1.73184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.70444"
                        y3="-0.49423"
                        z3="0.55162"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.49113"
                        y3="-0.55713"
                        z3="2.25762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.94785"
                        y3="-2.22134"
                        z3="1.98963"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.1695"
                        y3="-0.85914"
                        z3="1.77843"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.67563"
                        y3="1.9037"
                        z3="0.69404"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.92019"
                        y3="1.22096"
                        z3="-0.92079"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.66627"
                        y3="3.08814"
                        z3="-0.14923"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.35917"
                        y3="3.43365"
                        z3="-0.50099"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.31202"
                        y3="2.81693"
                        z3="-1.77972"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.16379"
                        y3="-1.42249"
                        z3="-1.25115"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.79731"
                        y3="-0.24998"
                        z3="-0.0153"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/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-10200.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=000187809.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187809</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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="39">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 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 15 15 4 6 8 12 5 10 7 18 9 19 20 9 14 21 11 22 23 24 25 13 16 13 26 27 28 29 30 31 32 15 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4859 1.384 1.2026 1.5198 1.5503 1.5523 1.5405 1.4991 1.3509 1.5567 1.1171 1.5266 1.1065 1.106 1.5354 1.5106 1.1166 1.5299 1.1047 1.1061 1.1101 1.1067 1.5055 1.4993 1.5325 1.1094 1.1057 1.097 1.0922 1.0973 1.11 1.1116 1.4993 1.3284 1.1047 1.0962 1.0979 1.0821 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">5 4 4 4 6 6 8 3 3 5 1 1 1 4 4 7 3 3 3 9 9 19 5 5 5 9 9 14 3 3 3 11 11 22 6 6 6 7 7 24 4 4 13 8 8 8 13 13 26 3 3 3 28 28 29 10 10 10 11 11 31 7 7 15 1 1 2 10 10 10 33 33 34 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 6 8 12 8 12 12 5 10 10 4 7 18 7 18 18 9 19 20 19 20 20 9 14 21 14 21 21 11 22 23 22 23 23 7 24 25 24 25 25 13 16 16 13 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 15 17 17 2 14 14 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">111.0933 109.7828 110.3554 108.5186 107.673 110.7244 109.7883 118.168 122.0599 119.7277 106.6489 105.9383 103.0565 120.4093 110.7469 108.526 111.5765 109.5561 109.7842 110.1255 109.6324 106.0132 115.5421 103.706 108.0061 110.3604 108.5437 110.5831 111.0349 109.8974 109.8072 110.0998 109.6639 106.2227 111.7167 109.624 110.2821 110.1425 109.3983 105.4921 123.7015 122.403 113.8724 111.0437 109.687 110.2825 109.6563 110.023 106.0235 110.9825 111.9547 111.2099 107.9924 106.1883 108.2758 114.1811 109.7799 107.9244 109.1975 109.7533 105.6539 107.8727 128.1318 123.9954 119.419 109.2027 131.3779 110.6909 113.2187 111.7319 106.4828 107.3513 107.0337 123.5064 122.597 113.8964</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="119">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 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">15 15 15 5 5 6 6 8 8 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 8 8 8 3 3 3 10 10 10 3 3 5 5 1 1 1 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 14 14 14 21 21 21 5 5 9 9 21 21 3 3 3 22 22 22 23 23 23 4 4 4 16 16 16 4 4 4 13 13 13 8 8 8 26 26 26 27 27 27 7 7 17 17 7 7 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">5 5 5 15 15 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 7 18 2 14 5 10 5 10 5 10 9 19 20 9 19 20 9 19 20 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 1 7 18 1 7 18 13 16 13 16 9 14 21 9 14 21 9 14 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 15 17 15 17 15 17 13 26 27 13 26 27 13 26 27 11 31 32 11 31 32 33 34 35 33 34 35 10 31 32 10 31 32 10 31 32 1 2 1 2 36 37 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">139.7364 10.328 -103.5903 178.1665 -1.6437 -38.3513 144.0811 -156.8774 25.5549 82.7855 -94.7822 60.9835 -61.2336 -177.2665 -178.8462 58.9367 -57.0962 -58.8165 178.9665 62.9336 -51.5834 -173.64 69.8631 -171.3912 66.5522 -49.9447 67.9885 -54.0682 -170.565 66.6608 -172.5893 -51.3165 -172.7842 -52.0343 69.2384 -54.0279 66.722 -172.0052 -104.0709 16.4497 144.4953 73.5553 -165.9241 -37.8784 -6.1203 175.7353 176.3489 -1.7954 106.4796 -14.415 -131.7878 -14.3909 -135.2855 107.3417 -143.4314 95.674 -21.6987 -60.271 62.1091 177.8365 61.618 -176.0019 -60.2745 177.8912 -59.7287 55.9987 35.5843 -86.4984 157.9843 152.807 30.7244 -84.793 -85.8597 152.0577 36.5403 13.683 -166.3247 -110.6427 69.3497 129.2434 -50.7642 59.1879 -62.1743 -178.5833 -178.8733 59.7644 -56.6446 -62.3425 176.2953 59.8862 12.3085 135.3013 -110.0095 -169.4048 -46.412 68.2772 -51.1552 -170.6301 68.4306 130.533 11.0581 -109.8812 -38.3939 -161.7022 82.9183 82.9863 -40.322 -155.7015 -160.7733 75.9183 -39.4612 -8.0706 172.1498 171.9366 -7.843 0.2567 -179.5761 -179.752 0.4151</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10153 NPrTT= 51138 LenC2= 9554 LenP2D= 32053.</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= 210 RedAO= T EigKep= 7.93D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 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">0.00041 0.00245 0.00267 0.00383 0.00631 0.00680 0.00883 0.01021 0.01144 0.01474 0.01523 0.02551 0.02793 0.02943 0.03022 0.03108 0.03230 0.03968 0.04111 0.04223 0.04419 0.04466 0.04802 0.04827 0.05143 0.05208 0.05223 0.05400 0.05509 0.05758 0.05860 0.06119 0.06531 0.06967 0.07019 0.07216 0.07443 0.07967 0.08117 0.08150 0.08333 0.08393 0.09043 0.09780 0.09897 0.10177 0.12190 0.12232 0.13785 0.14805 0.15275 0.15773 0.15902 0.15984 0.16024 0.16047 0.16077 0.16231 0.16798 0.18651 0.19301 0.22829 0.23161 0.23890 0.25000 0.25317 0.26255 0.26702 0.27559 0.28027 0.28402 0.28584 0.28798 0.29381 0.29898 0.30109 0.30986 0.31414 0.31887 0.32026 0.32171 0.32417 0.32494 0.32605 0.32685 0.32808 0.32980 0.32991 0.33035 0.33037 0.33060 0.33143 0.33175 0.33958 0.34073 0.34126 0.34203 0.34588 0.34804 0.35292 0.35862 0.46346 0.54152 0.59512 0.96361</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.10162836D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086110 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">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 R39 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 D118 D119</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">2.91329 2.67405 2.35469 2.91200 2.95186 2.93946 2.94889 2.85279 2.59399 2.94312 2.08591 2.90814 2.09782 2.09399 2.93823 2.86854 2.08861 2.91017 2.09384 2.09739 2.08947 2.09082 2.87894 2.88873 2.91414 2.09052 2.09090 2.08576 2.09294 2.08291 2.09592 2.10248 2.84607 2.56045 2.08892 2.08579 2.09165 2.07061 2.07128 1.89202 1.90233 1.92749 1.92264 1.88354 1.91418 1.91319 2.05499 2.14827 2.07989 1.93393 1.80493 1.81264 2.06638 1.92881 1.89720 1.97147 1.89870 1.89858 1.90823 1.91711 1.86674 1.96609 1.78021 1.90897 1.93827 1.90436 1.96429 1.96104 1.90075 1.90297 1.92822 1.90152 1.86682 1.93876 1.92032 1.93361 1.91649 1.89556 1.85721 2.13937 2.15104 1.99276 1.92601 1.91649 1.92854 1.91153 1.92027 1.85988 1.93410 1.92443 1.95674 1.89023 1.85802 1.89790 1.99768 1.89605 1.88322 1.92107 1.92274 1.83566 1.88009 2.26736 2.13541 2.13579 1.89210 2.25518 1.94938 1.92734 1.96452 1.87690 1.87455 1.86687 2.13234 2.09283 2.05802 2.68606 0.45463 -1.52587 2.98728 -0.16892 -0.74955 2.38320 -2.81591 0.31684 1.35141 -1.79902 0.98933 -1.13286 3.12275 3.08306 0.96087 -1.06670 -1.11683 3.04416 1.01658 -0.83765 -2.97978 1.27220 -2.91545 1.22560 -0.80561 1.28381 -0.85832 -2.88953 1.18364 -3.00693 -0.88965 -3.00573 -0.91311 1.20416 -0.94074 1.15188 -3.01403 -1.48389 0.59617 2.79977 1.66618 -2.53694 -0.33334 0.00052 -3.13602 3.13316 -0.00339 1.53601 -0.54304 -2.62622 -0.61002 -2.68907 1.51093 -2.82874 1.37539 -0.70779 -1.05653 1.06939 3.11818 1.06027 -3.09699 -1.04820 3.10366 -1.05361 0.99518 0.82199 -1.30616 2.95274 2.80648 0.67833 -1.34595 -1.30158 2.85346 0.82917 0.46186 -2.70731 -1.63677 1.47725 2.50556 -0.66361 1.04938 -1.05944 -3.10611 -3.10723 1.06713 -0.97954 -1.06130 3.11307 1.06640 0.19748 2.35213 -1.94956 -2.94874 -0.79409 1.18740 -1.03663 -3.12437 1.07379 2.10962 0.02188 -2.06314 -0.70358 -2.84473 1.42199 1.40820 -0.73295 -2.74942 -2.83615 1.30589 -0.71059 -0.19487 2.93080 2.97177 -0.18575 0.03336 -3.10850 -3.13933 0.00199</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000009 0.004897 0.000861</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">-9.902411e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 15 15 4 6 8 12 5 10 7 18 9 19 20 9 14 21 11 22 23 24 25 13 16 13 26 27 28 29 30 31 32 15 17 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5416 1.415 1.246 1.541 1.5621 1.5555 1.5605 1.5096 1.3727 1.5574 1.1038 1.5389 1.1101 1.1081 1.5548 1.518 1.1052 1.54 1.108 1.1099 1.1057 1.1064 1.5235 1.5286 1.5421 1.1063 1.1065 1.1037 1.1075 1.1022 1.1091 1.1126 1.5061 1.3549 1.1054 1.1038 1.1069 1.0957 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">5 4 4 4 6 6 8 3 3 5 1 1 1 4 4 7 3 3 3 9 9 19 5 5 5 9 9 14 3 3 3 11 11 22 6 6 6 7 7 24 4 4 13 8 8 8 13 13 26 3 3 3 28 28 29 10 10 10 11 11 31 7 7 15 1 1 2 10 10 10 33 33 34 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">15 6 8 12 8 12 12 5 10 10 4 7 18 7 18 18 9 19 20 19 20 20 9 14 21 14 21 21 11 22 23 22 23 23 7 24 25 24 25 25 13 16 16 13 26 27 26 27 27 28 29 30 29 30 30 11 31 32 31 32 32 15 17 17 2 14 14 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">108.405 108.9957 110.4371 110.159 107.919 109.6746 109.6176 117.7424 123.0867 119.1689 110.8058 103.4149 103.8567 118.3947 110.5127 108.7014 112.9568 108.7875 108.7807 109.3335 109.8425 106.9565 112.6489 101.9984 109.376 111.0547 109.1119 112.5455 112.3594 108.9052 109.0319 110.479 108.949 106.9608 111.0829 110.026 110.788 109.8068 108.6074 106.4105 122.5769 123.2455 114.177 110.3524 109.8065 110.497 109.5225 110.0235 106.5634 110.816 110.2618 112.1128 108.3019 106.4569 108.7417 114.4584 108.6359 107.9005 110.0694 110.1646 105.1758 107.721 129.9101 122.35 122.372 108.4093 129.2124 111.6914 110.4283 112.5587 107.5383 107.4039 106.9636 122.174 119.9102 117.9159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">15 15 15 5 5 6 6 8 8 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 8 8 8 3 3 3 10 10 10 3 3 5 5 1 1 1 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 14 14 14 21 21 21 5 5 9 9 21 21 3 3 3 22 22 22 23 23 23 4 4 4 16 16 16 4 4 4 13 13 13 8 8 8 26 26 26 27 27 27 7 7 17 17 7 7 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">5 5 5 15 15 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">4 7 18 2 14 5 10 5 10 5 10 9 19 20 9 19 20 9 19 20 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 1 7 18 1 7 18 13 16 13 16 9 14 21 9 14 21 9 14 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 15 17 15 17 15 17 13 26 27 13 26 27 13 26 27 11 31 32 11 31 32 33 34 35 33 34 35 10 31 32 10 31 32 10 31 32 1 2 1 2 36 37 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">153.8997 26.0485 -87.4261 171.1585 -9.6784 -42.9463 136.5472 -161.3398 18.1536 77.4303 -103.0763 56.6843 -64.9081 178.9201 176.6466 55.0541 -61.1177 -63.9898 174.4177 58.2459 -47.9939 -170.7288 72.8915 -167.0432 70.2218 -46.1579 73.5571 -49.1779 -165.5576 67.8175 -172.2843 -50.9734 -172.2157 -52.3175 68.9934 -53.9004 65.9978 -172.6913 -85.0208 34.1578 160.4151 95.4652 -145.3561 -19.0989 0.0301 -179.6808 179.5166 -0.1943 88.0071 -31.1138 -150.4713 -34.9517 -154.0726 86.5699 -162.0749 78.8041 -40.5534 -60.5348 61.2714 178.6587 60.7491 -177.4447 -60.0574 177.8264 -60.3674 57.0199 47.0963 -74.8376 169.1796 160.7996 38.8657 -77.1172 -74.5751 163.491 47.5081 26.4628 -155.1174 -93.7798 84.64 143.5582 -38.0221 60.1251 -60.7013 -177.9668 -178.0314 61.1423 -56.1232 -60.8078 178.3658 61.1003 11.3149 134.767 -111.7018 -168.9501 -45.498 68.0332 -59.3944 -179.0132 61.5236 120.8726 1.2539 -118.2093 -40.3122 -162.9909 81.4738 80.6837 -41.995 -157.5303 -162.4996 74.8218 -40.7136 -11.1651 167.9226 170.2697 -10.6426 1.9115 -178.1041 -179.8704</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.080125"
                                 y3="1.40535"
                                 z3="0.330957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.052137"
                                 y3="1.56157"
                                 z3="1.372036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.272765"
                                 y3="-1.076488"
                                 z3="0.143528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.95317"
                                 y3="0.330511"
                                 z3="-0.33394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.450362"
                                 y3="0.628754"
                                 z3="-0.76819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.508165"
                                 y3="-2.110649"
                                 z3="-0.722033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.437754"
                                 y3="-0.530089"
                                 z3="-1.093032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.790369"
                                 y3="-1.366095"
                                 z3="-0.007002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.003164"
                                 y3="-1.923371"
                                 z3="-0.616206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.877011"
                                 y3="1.316132"
                                 z3="-0.330335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.627106"
                                 y3="-0.262973"
                                 z3="0.643742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.863403"
                                 y3="-1.195627"
                                 z3="1.623868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.327202"
                                 y3="1.10053"
                                 z3="0.011694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.716565"
                                 y3="-0.11423"
                                 z3="-0.404769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.389298"
                                 y3="1.006065"
                                 z3="0.536319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.546789"
                                 y3="2.728266"
                                 z3="-0.710901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.935772"
                                 y3="-0.616118"
                                 z3="-0.566572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.455822"
                                 y3="1.349445"
                                 z3="-1.621669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.829991"
                                 y3="-2.020909"
                                 z3="-1.776929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.778569"
                                 y3="-3.135667"
                                 z3="-0.406703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.58023"
                                 y3="-0.562051"
                                 z3="-2.200058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.033246"
                                 y3="-2.343986"
                                 z3="0.445887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.051754"
                                 y3="-1.448389"
                                 z3="-1.078634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.326469"
                                 y3="-2.086343"
                                 z3="0.433236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.527964"
                                 y3="-2.695527"
                                 z3="-1.210504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.414014"
                                 y3="-0.224896"
                                 z3="1.731841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.70444"
                                 y3="-0.494233"
                                 z3="0.551624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.491134"
                                 y3="-0.557127"
                                 z3="2.25762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.947851"
                                 y3="-2.221338"
                                 z3="1.98963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.169497"
                                 y3="-0.859138"
                                 z3="1.77843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.675634"
                                 y3="1.903699"
                                 z3="0.694038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.920189"
                                 y3="1.220964"
                                 z3="-0.920787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.666268"
                                 y3="3.088139"
                                 z3="-0.14923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.359172"
                                 y3="3.433653"
                                 z3="-0.50099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.312017"
                                 y3="2.816932"
                                 z3="-1.779718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.163789"
                                 y3="-1.422491"
                                 z3="-1.251148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.797311"
                                 y3="-0.249976"
                                 z3="-0.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.235415 0.000000 3.425017 5.212807 0.000000 2.394088 4.524195 1.519790 0.000000 1.485876 3.495704 2.590028 1.499141 0.000000 3.999213 5.526850 1.550257 2.511555 2.902625 0.000000 2.429314 3.613562 3.028951 2.652050 1.556722 2.534248 0.000000 4.772405 6.678910 1.552306 2.522035 3.880872 2.504812 4.444704 0.000000 3.461708 4.505132 2.544457 2.997816 2.615728 1.526561 1.535404 3.882342 0.000000 3.031488 5.220614 2.512825 1.350905 2.465942 3.710794 3.870130 2.851861 4.344135 0.000000 5.003914 6.962159 2.540658 2.908267 4.406186 3.873892 5.361021 1.529861 5.077774 2.550535 0.000000 3.494854 4.795520 1.540512 2.483982 3.282725 2.542973 3.622128 2.530216 3.005265 3.339947 3.077100 0.000000 4.429376 6.539041 2.996247 2.519607 3.885972 4.335550 5.155981 2.524436 5.318863 1.505497 1.532504 3.733865 0.000000 2.351245 2.465350 4.140208 3.697265 2.412421 3.805947 1.510630 5.661423 2.500688 4.811696 6.431459 4.254522 6.178689 0.000000 1.384029 1.202649 4.231078 3.519349 2.367188 4.437640 2.433103 5.722874 3.439662 4.364473 6.149725 4.075570 5.741300 1.499270 0.000000 3.120297 5.181691 3.909129 2.498742 2.898249 4.949138 4.435132 4.336561 5.305559 1.499333 3.887195 4.616828 2.518241 5.133195 4.473736 0.000000 3.612009 3.046529 5.276840 4.985176 3.706540 4.691094 2.554340 6.790917 3.211162 6.130077 7.667248 5.307159 7.485457 1.328359 2.497885 6.423722 0.000000 2.050763 3.968390 3.462526 2.163731 1.117073 3.702819 2.185474 4.529797 3.467256 2.666601 4.939866 4.330272 4.128087 2.955359 2.917731 2.596362 4.133609 0.000000 4.453199 6.149882 2.185437 2.761624 3.110880 1.106540 2.798737 2.721122 2.171923 3.784802 4.095588 3.499661 4.379340 4.253975 4.987736 4.919845 5.113795 3.610638 0.000000 4.961826 6.316823 2.187968 3.471335 3.976407 1.105990 3.488864 2.708964 2.165208 4.585948 4.179709 2.809657 4.961446 4.620070 5.298926 5.921859 5.347775 4.807920 1.767158 0.000000 3.244504 4.408643 3.727817 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0.000000 4.981713 6.718038 2.798731 3.260626 4.681055 4.245176 5.622517 2.171369 5.282954 2.998285 1.109422 2.731226 2.173292 6.493177 6.051691 4.263178 7.710714 5.357258 4.713205 4.471189 6.365216 2.507829 3.086574 5.255810 6.259757 0.000000 6.092479 8.066219 3.504562 3.941631 5.438289 4.673727 6.358673 2.176206 5.998584 3.471257 1.105719 4.049102 2.175219 7.492023 7.250672 4.685000 8.713121 5.894969 4.771190 4.827839 6.861008 2.495126 2.509886 6.238645 6.840588 1.769365 0.000000 3.764933 5.090623 2.187877 2.791682 3.785663 3.501141 4.450392 2.733305 4.043145 3.217998 2.693233 1.096982 3.341131 4.998920 4.523737 4.428207 6.118076 4.740732 4.342505 3.775610 5.413335 2.975458 3.789522 3.688599 5.071054 2.020962 3.638642 0.000000 4.474008 5.540011 2.196439 3.451223 4.205187 2.749308 4.249028 2.848307 3.268887 4.331197 3.581203 1.092244 4.539642 4.858086 4.864649 5.670112 5.741139 5.268991 3.773729 2.570421 5.167002 2.597510 3.799750 2.759188 4.073742 3.183425 4.377524 1.771037 0.000000 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6.711070 6.104888 5.044807 8.735207 8.511621 6.699959 8.166633 6.945253 0.000000 4.083806 2.872635 6.128146 5.788482 4.498330 5.666538 3.539293 7.669334 4.190094 6.862836 8.450166 5.968652 8.236037 2.121230 2.771362 7.042825 1.086375 4.897662 6.156790 6.290536 3.901303 8.118817 8.010911 3.952236 4.254158 8.395177 9.521782 6.693657 6.396319 5.000521 8.771104 8.886978 6.404033 8.063515 7.059956 1.817543 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8352882 0.3765846 0.3077437</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.92518 -9.91122 -9.91045 -9.90413 -9.90197 -9.89486 -9.89408 -9.89295 -9.88901 -9.88780 -9.87956 -9.87531 -1.01663 -0.94595 -0.78871 -0.76421 -0.72635 -0.71203 -0.67806 -0.66424 -0.62403 -0.61369 -0.60002 -0.57613 -0.54814 -0.52345 -0.50540 -0.48648 -0.45451 -0.45043 -0.43659 -0.42463 -0.41114 -0.40569 -0.39197 -0.38573 -0.38179 -0.37743 -0.36937 -0.35907 -0.35545 -0.35354 -0.34537 -0.34155 -0.32882 -0.32213 -0.31897 -0.30945 -0.30252 -0.29380 -0.29001 -0.27602 -0.26864 -0.25814 -0.24700 -0.23574 -0.22289 -0.19808</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.08148 -0.02635 0.03494 0.07118 0.07880 0.08141 0.09486 0.09840 0.10363 0.10850 0.11376 0.12102 0.12707 0.12869 0.13596 0.14134 0.14318 0.14986 0.15345 0.15615 0.16333 0.16912 0.17123 0.17668 0.18291 0.18753 0.19141 0.19653 0.20757 0.21221 0.21877 0.22368 0.23035 0.23441 0.23748 0.24660 0.25120 0.25270 0.26130 0.26985 0.27771 0.28300 0.29284 0.29849 0.30489 0.31657 0.32384 0.33815 0.34140 0.34822 0.36309 0.36850 0.37047 0.38047 0.39244 0.39977 0.40740 0.40911 0.42006 0.43421 0.44207 0.44559 0.45552 0.46224 0.46893 0.47954 0.48817 0.49697 0.51523 0.52189 0.52890 0.53073 0.54616 0.55930 0.56306 0.56640 0.58125 0.61349 0.61974 0.63072 0.63402 0.65314 0.68114 0.70825 0.74826 0.77743 0.79408 0.80473 0.82172 0.83612 0.84358 0.86810 0.88497 0.89785 0.92932 0.93486 0.94638 0.95247 0.97696 0.99389 1.00459 1.01322 1.01925 1.02728 1.06672 1.07937 1.09181 1.10384 1.11724 1.13147 1.13671 1.15909 1.18279 1.19582 1.20088 1.21255 1.21385 1.22452 1.25327 1.26311 1.28851 1.31625 1.35586 1.38738 1.41356 1.47558 1.49956 1.56005 1.69232 1.82790 22.35909 22.43338 22.53076 22.57619 22.58477 22.61791 22.64084 22.66385 22.67089 22.68653 22.69732 22.70383 22.71955 22.75035 22.83299 41.53950 41.57351</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="210">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|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|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-18.79089 -18.74802 -10.01552 -9.96098 -9.92968 -9.92518 -9.91122 -9.91045 -9.90413 -9.90197 -9.89486 -9.89408 -9.89295 -9.88901 -9.88780 -9.87956 -9.87531 -1.01663 -0.94595 -0.78871 -0.76421 -0.72635 -0.71203 -0.67806 -0.66424 -0.62403 -0.61369 -0.60002 -0.57613 -0.54814 -0.52345 -0.50540 -0.48648 -0.45451 -0.45043 -0.43659 -0.42463 -0.41114 -0.40569 -0.39197 -0.38573 -0.38179 -0.37743 -0.36937 -0.35907 -0.35545 -0.35354 -0.34537 -0.34155 -0.32882 -0.32213 -0.31897 -0.30945 -0.30252 -0.29380 -0.29001 -0.27602 -0.26864 -0.25814 -0.24700 -0.23574 -0.22289 -0.19808 -0.08148 -0.02635 0.03494 0.07118 0.07880 0.08141 0.09486 0.09840 0.10363 0.10850 0.11376 0.12102 0.12707 0.12869 0.13596 0.14134 0.14318 0.14986 0.15345 0.15615 0.16333 0.16912 0.17123 0.17668 0.18291 0.18753 0.19141 0.19653 0.20757 0.21221 0.21877 0.22368 0.23035 0.23441 0.23748 0.24660 0.25120 0.25270 0.26130 0.26985 0.27771 0.28300 0.29284 0.29849 0.30489 0.31657 0.32384 0.33815 0.34140 0.34822 0.36309 0.36850 0.37047 0.38047 0.39244 0.39977 0.40740 0.40911 0.42006 0.43421 0.44207 0.44559 0.45552 0.46224 0.46893 0.47954 0.48817 0.49697 0.51523 0.52189 0.52890 0.53073 0.54616 0.55930 0.56306 0.56640 0.58125 0.61349 0.61974 0.63072 0.63402 0.65314 0.68114 0.70825 0.74826 0.77743 0.79408 0.80473 0.82172 0.83612 0.84358 0.86810 0.88497 0.89785 0.92932 0.93486 0.94638 0.95247 0.97696 0.99389 1.00459 1.01322 1.01925 1.02728 1.06672 1.07937 1.09181 1.10384 1.11724 1.13147 1.13671 1.15909 1.18279 1.19582 1.20088 1.21255 1.21385 1.22452 1.25327 1.26311 1.28851 1.31625 1.35586 1.38738 1.41356 1.47558 1.49956 1.56005 1.69232 1.82790 22.35909 22.43338 22.53076 22.57619 22.58477 22.61791 22.64084 22.66385 22.67089 22.68653 22.69732 22.70383 22.71955 22.75035 22.83299 41.53950 41.57351</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4715 -9.0522 -4.4701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4155 -0.6951 -0.7204 -10.4715 -9.0522 -4.4701</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.3007 -12.0340 7.3797 -4.2466 -25.6999 -18.6063 2.7248 -8.6246 -4.9707 -7.9561</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3194.8007 -1353.4633 -546.0009 -103.4993 -22.8311 -22.3641 -27.4405 30.4168 -19.9076 -797.0766 -675.4048 -324.5368 -22.6969 -16.9785 -22.4441</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.223637"
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                                 z3="0.848978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.446797"
                                 y3="1.081115"
                                 z3="1.554921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.31419"
                                 y3="-1.089974"
                                 z3="0.261087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.949189"
                                 y3="0.334468"
                                 z3="-0.199684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.506923"
                                 y3="0.638154"
                                 z3="-0.457543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.502183"
                                 y3="-2.121794"
                                 z3="-0.585084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.40807"
                                 y3="-0.492525"
                                 z3="-1.036419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.827316"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.900398"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.882894"
                                 y3="1.32205"
                                 z3="-0.392362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-3.717864"
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                                 z3="0.551267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.269059"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.372687"
                                 y3="1.097817"
                                 z3="-0.166109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.783844"
                                 y3="-0.083826"
                                 z3="-0.54201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.597862"
                                 y3="0.722965"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.525645"
                                 y3="2.734165"
                                 z3="-0.856121">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="4.008794"
                                 y3="-0.368639"
                                 z3="-1.046204">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a18"
                                 x3="0.60828"
                                 y3="1.533125"
                                 z3="-1.095636">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.827799"
                                 y3="-2.050895"
                                 z3="-1.644002">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.752593"
                                 y3="-3.143798"
                                 z3="-0.237716">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.336174"
                                 y3="-0.490253"
                                 z3="-2.139319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.097525"
                                 y3="-2.322235"
                                 z3="0.516719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.008476"
                                 y3="-1.49432"
                                 z3="-1.059248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.362412"
                                 y3="-2.014056"
                                 z3="0.540944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.558672"
                                 y3="-2.663557"
                                 z3="-1.095395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.570091"
                                 y3="-0.101338"
                                 z3="1.640849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.787013"
                                 y3="-0.46627"
                                 z3="0.403169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.638719"
                                 y3="-0.647272"
                                 z3="2.40029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.106467"
                                 y3="-2.327303"
                                 z3="2.073455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.055687"
                                 y3="-0.95942"
                                 z3="2.007894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.77793"
                                 y3="1.958142"
                                 z3="0.404635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.879106"
                                 y3="1.140393"
                                 z3="-1.155844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.831074"
                                 y3="3.231197"
                                 z3="-0.154365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.433285"
                                 y3="3.358555"
                                 z3="-0.923938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.05055"
                                 y3="2.745339"
                                 z3="-1.855765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.140703"
                                 y3="-0.954146"
                                 z3="-1.962928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.908137"
                                 y3="-0.009155"
                                 z3="-0.533047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.333045 0.000000 3.360617 5.390235 0.000000 2.511771 4.791745 1.540964 0.000000 1.541649 3.590137 2.611381 1.509629 0.000000 3.871501 5.516583 1.562055 2.526177 2.941407 0.000000 2.432355 3.653463 3.074276 2.634524 1.557433 2.550939 0.000000 4.778695 6.905071 1.555495 2.543240 3.919998 2.520857 4.453457 0.000000 3.236904 4.361646 2.585248 2.993180 2.590010 1.538923 1.554846 3.919198 0.000000 3.357817 5.679398 2.562865 1.372679 2.486602 3.715315 3.812865 2.879230 4.337627 0.000000 5.107315 7.351200 2.571707 2.922352 4.428084 3.903552 5.372956 1.539995 5.134279 2.577675 0.000000 3.315683 5.013180 1.560485 2.543048 3.288733 2.552738 3.766234 2.546484 3.092649 3.497018 3.179215 0.000000 4.707524 7.033320 3.034194 2.541096 3.917601 4.333732 5.112951 2.530124 5.327884 1.523468 1.542095 3.887175 0.000000 2.369953 2.488717 4.295484 3.771961 2.390138 3.866929 1.517968 5.783774 2.533303 4.876200 6.594452 4.572125 6.280164 0.000000 1.415047 1.246048 4.335655 3.683898 2.399288 4.404081 2.442177 5.853734 3.296093 4.654535 6.388287 4.226030 6.047000 1.506075 0.000000 3.655058 5.768092 3.989599 2.553773 2.946771 4.970037 4.364713 4.391001 5.298708 1.528649 3.940909 4.821311 2.562287 5.158627 4.849744 0.000000 3.648803 3.030426 5.528427 5.078637 3.690969 4.861594 2.603691 6.991400 3.403238 6.164246 7.891414 5.797542 7.577026 1.354930 2.507575 6.347720 0.000000 2.100044 3.909852 3.523811 2.159912 1.103816 3.853859 2.178630 4.633179 3.508236 2.597132 4.950901 4.312346 4.111157 2.766607 2.810173 2.460386 3.896492 0.000000 4.464811 6.189892 2.188450 2.791191 3.228026 1.110117 2.792273 2.695229 2.175275 3.749212 4.063652 3.509323 4.309874 4.257665 4.999938 4.899444 5.155577 3.899773 0.000000 4.746903 6.220797 2.186867 3.484025 3.992225 1.108089 3.512213 2.745653 2.180322 4.609262 4.236390 2.758836 4.986113 4.686406 5.204528 5.960745 5.570096 4.945868 1.782620 0.000000 3.356079 4.535563 3.625748 3.108896 2.188453 2.908114 1.105243 4.774719 2.182755 4.086404 5.731844 4.611489 5.346858 2.193701 3.349177 4.498164 2.890084 2.390222 2.713618 3.875609 0.000000 5.480994 7.449081 2.182681 3.490938 4.764991 2.826649 5.104945 1.108011 4.261629 3.947476 2.189347 2.681564 3.498389 6.381370 6.461456 5.470162 7.533859 5.585381 3.145473 2.596699 5.483464 0.000000 5.285840 7.425450 2.185723 2.885131 4.155421 2.626797 4.528797 1.109893 4.085397 3.105417 2.171062 3.494094 2.765777 5.983979 6.284833 4.485547 7.106997 4.716744 2.325310 2.912851 4.588103 1.782426 0.000000 3.065855 3.866897 2.845426 3.377513 2.960246 2.180886 2.192080 4.270580 1.105701 4.746860 5.386797 2.746484 5.710066 2.630407 3.008037 5.730469 3.497109 3.978644 3.093925 2.521086 3.083257 4.470638 4.683525 0.000000 4.190263 4.961024 3.545355 4.009965 3.523397 2.191129 2.177049 4.710090 1.106416 5.312597 6.042364 4.074537 6.271348 2.909002 3.978674 6.221388 3.357405 4.302951 2.524196 2.511611 2.421267 4.939188 4.714580 1.771433 0.000000 4.989379 7.116340 2.823160 3.232122 4.644582 4.295239 5.665941 2.179431 5.375101 3.001102 1.106257 2.847954 2.177622 6.718457 6.291132 4.295893 8.045571 5.255341 4.702254 4.552347 6.205833 2.533648 3.089715 5.403506 6.352654 0.000000 6.210866 8.456747 3.531245 3.966548 5.475978 4.698635 6.360202 2.188406 6.048465 3.502123 1.106455 4.128874 2.184208 7.639208 7.486559 4.739738 8.914956 5.945855 4.730468 4.884305 6.630101 2.512343 2.521655 6.342717 6.880515 1.773676 0.000000 3.663795 5.437320 2.208504 2.863412 3.797803 3.518293 4.595415 2.748701 4.130980 3.425895 2.814574 1.103735 3.555051 5.341691 4.760543 4.695861 6.621961 4.693041 4.357069 3.738574 5.429796 2.912294 3.816036 3.785770 5.148643 2.145925 3.732695 0.000000 4.268633 5.711253 2.204271 3.503844 4.219350 2.734086 4.400072 2.840844 3.367500 4.472233 3.683068 1.107538 4.677911 5.196957 4.986852 5.863155 6.303534 5.280758 3.738121 2.476570 5.204682 2.527403 3.758368 2.922684 4.154232 3.348360 4.449687 1.792378 0.000000 2.584074 3.983540 2.223723 2.749058 2.972244 2.895837 3.363744 3.520776 2.849737 3.837243 4.111438 1.102226 4.551073 3.835559 3.310874 4.934143 5.030268 4.018711 3.912571 3.235365 4.365677 3.744812 4.368361 2.229738 3.846225 3.743968 5.125436 1.767038 1.796109 0.000000 5.105759 7.368108 3.921942 3.317121 4.565708 5.325030 5.914136 3.477057 6.222526 2.151971 2.186786 4.487854 1.109112 6.937049 6.501798 2.695274 8.255418 4.655136 5.382618 5.966160 6.214531 4.335567 3.828121 6.497697 7.217306 2.410991 2.626028 3.917531 5.318526 5.077325 0.000000 5.483503 7.811569 3.682529 3.185619 4.469577 4.729824 5.534881 2.964109 5.801615 2.144939 2.190612 4.776739 1.112586 6.802235 6.754955 2.858097 8.031697 4.504941 4.442194 5.382595 5.552060 3.924045 2.776516 6.348476 6.636498 3.075529 2.415820 4.567403 5.490065 5.468185 1.764666 0.000000 3.171758 5.083768 4.367897 2.899491 2.933603 5.380353 4.433722 5.014479 5.465940 2.192672 4.556559 4.898117 3.318319 4.920090 4.336645 1.105410 6.097420 2.416853 5.488127 6.376023 4.741961 6.035541 5.281137 5.727785 6.429973 4.672344 5.443488 4.713924 5.994660 4.798227 3.258391 3.829480 0.000000 4.682299 6.775458 4.737728 3.445604 4.032732 5.820498 5.440540 4.834810 6.304630 2.175513 4.080828 5.551309 2.562756 6.262131 5.911717 1.103754 7.443609 3.551449 5.688430 6.751016 5.522617 5.898142 4.888717 6.739299 7.227098 4.454360 4.683005 5.265784 6.563063 5.782346 2.352516 2.657898 1.782005 0.000000 3.926732 5.884602 4.388644 2.926632 2.970012 5.060071 4.147276 4.858221 5.262317 2.204562 4.660341 5.412532 3.310829 4.942944 4.900533 1.106856 5.995766 2.190656 4.806071 6.114637 4.030621 5.958111 4.737365 5.849653 6.053293 5.165072 5.420182 5.474464 6.416665 5.465973 3.628732 3.326630 1.782972 1.776596 0.000000 4.512798 4.122991 5.892415 5.538643 4.243343 4.981792 2.922122 7.258548 3.573840 6.628082 8.283296 6.343760 7.993131 2.148845 3.517113 6.850997 1.095719 4.406442 5.098096 5.631632 2.848104 7.772533 7.226285 3.887375 3.215834 8.553996 9.248814 7.248004 6.760973 5.696912 8.763078 8.328013 6.745856 7.930713 6.375482 0.000000 4.070858 2.771970 6.365232 5.876860 4.449202 5.808400 3.568963 7.873434 4.325098 6.921705 8.696512 6.444526 8.362541 2.125624 2.726474 7.001696 1.096073 4.602598 6.189013 6.477428 3.945945 8.398987 8.071888 4.212511 4.310569 8.752981 9.750969 7.202290 6.952923 5.559285 8.955293 8.883973 6.601654 8.086455 6.696474 1.877904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8453622 0.3442292 0.2989593</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= 207 207 207 207 207 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="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="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= 10153 NPrTT= 51138 LenC2= 9516 LenP2D= 31813.</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= 210 RedAO= T EigKep= 8.31D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 206 206 206 207 207 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">-732.641596627057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.778498336729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136901709672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.890455435012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111957098283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.001790401121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.888665033891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.946149558723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.944359157602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.031525141957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085375583234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.037996907186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006471765229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038627433510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000630526324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038751801678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124368167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038772604916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020803239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038891569175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118964258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038890559975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001009200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892150829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001590854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892192756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892295268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892296701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892296887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892296921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.038892296952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-733.038892297</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.301014288629e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.295024721530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.537777547941e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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">-9.21304131e-01 -1.18097858e+00 -1.34766203e+00</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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404145 0.006415553 0.006225554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048470426 0.026309510 0.047603559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008371281 -0.009281098 -0.005692676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195373 -0.014209391 -0.006226150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942989 0.008900755 -0.012594676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853225 -0.003414478 0.000561432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450747 -0.000342787 -0.013174639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000536501 -0.000167591 0.001386100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360274 -0.011493826 0.004762912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010651761 0.009824729 -0.001714814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007864314 -0.002460999 0.005159784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004032783 0.003430403 0.003709020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007321705 -0.000951233 0.005067809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022047848 0.013020140 -0.000909940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020397295 -0.020713649 -0.032671922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010189611 0.011422222 0.000688018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026198524 -0.007231340 0.000110664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002183582 -0.005932487 0.002685148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733137 0.001652916 -0.001956524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854366 -0.000886072 0.001895868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806847 -0.000367217 0.006445824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068112 -0.002173228 0.001837153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686951 0.001067656 -0.002491763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262699 0.000709125 -0.002761631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000917615 0.000981452 -0.000639559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957494 -0.000038349 -0.002230517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056761 0.000044588 0.000121050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538021 0.002384838 0.001931575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696179 -0.009696072 0.002104170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003626677 0.000849705 0.002327869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565123 0.000483964 -0.001756914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122226 0.001340734 -0.000447159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919758 0.000219367 -0.001492598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005960235 0.000327686 0.000542912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001912519 0.001934864 -0.006861800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001771619 -0.007332772 -0.008128125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002422280 0.005372384 0.006584987</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048470426</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009958086</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">-733.053513127162</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053610390300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097263138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053691332691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080942392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680281260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011051431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692349151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012067891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692714184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692826256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692831052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692831223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692831263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053692831254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.053692831</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.292910183427e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256430403943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.518964172994e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.793514 -18.751849 -10.017957 -9.962745 -9.932216 -9.926567 -9.917227 -9.916183 -9.915833 -9.903885 -9.903281 -9.901460 -9.897080 -9.894271 -9.894077 -9.891489 -9.876500 -0.990876 -0.926213 -0.784077 -0.758062 -0.724049 -0.709362 -0.675438 -0.663241 -0.621007 -0.613997 -0.594066 -0.572344 -0.548473 -0.520640 -0.507867 -0.480927 -0.449418 -0.446891 -0.435174 -0.425471 -0.407486 -0.401098 -0.388288 -0.382816 -0.380833 -0.376902 -0.366567 -0.362007 -0.356700 -0.351661 -0.343799 -0.339486 -0.329867 -0.325159 -0.317934 -0.309525 -0.301013 -0.297967 -0.291968 -0.276951 -0.269278 -0.261232 -0.244563 -0.238809 -0.220377 -0.204511 -0.086690 -0.036543 0.022998 0.065492 0.075483 0.077387 0.091758 0.095227 0.100650 0.106766 0.114139 0.116042 0.121183 0.127236 0.128982 0.134878 0.140258 0.144015 0.146679 0.152006 0.157263 0.159569 0.168793 0.172799 0.180836 0.181924 0.188576 0.193245 0.201415 0.207270 0.211835 0.213712 0.219052 0.229096 0.232075 0.236427 0.246302 0.252849 0.256122 0.259646 0.272980 0.278692 0.284215 0.294401 0.296425 0.307376 0.316430 0.332186 0.334631 0.341743 0.350966 0.357599 0.364050 0.368478 0.380858 0.389586 0.399875 0.405234 0.410725 0.413996 0.429653 0.434423 0.440789 0.451935 0.460160 0.471279 0.478593 0.488515 0.498467 0.504466 0.516167 0.523390 0.536273 0.542656 0.546111 0.556108 0.571445 0.595001 0.605876 0.614529 0.644777 0.656994 0.665384 0.718380 0.744782 0.761035 0.788178 0.810723 0.813420 0.832377 0.856455 0.870008 0.878201 0.887583 0.910309 0.936908 0.938722 0.962300 0.974181 0.979897 0.993822 1.016046 1.026665 1.043618 1.052141 1.069989 1.091649 1.105101 1.109808 1.121906 1.150169 1.161679 1.169062 1.177480 1.183992 1.195539 1.211427 1.221660 1.250505 1.265300 1.290095 1.323657 1.347254 1.373970 1.402173 1.464520 1.489558 1.532557 1.689600 1.808157 22.358185 22.449016 22.524641 22.572034 22.581679 22.607972 22.635983 22.640580 22.663727 22.677033 22.684432 22.689222 22.702677 22.750883 22.804986 41.532138 41.566742</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.115674 29.116995 15.955833 15.957280 15.953939 15.956287 15.956099 15.955013 15.959021 15.956977 15.953829 15.956840 15.956869 15.955541 15.957693 15.957028 15.955854 2.457100 2.710679 1.419512 1.506298 1.428249 1.490007 1.492520 1.534586 1.457087 1.376675 1.613524 1.434540 1.464118 1.401860 1.339032 1.735938 1.225078 1.217601 1.092161 1.077729 1.143307 1.252524 1.206709 1.049703 1.124101 1.973376 1.243753 1.216202 1.099801 1.411261 1.349650 1.403068 1.328944 1.177134 1.366410 1.250381 1.336325 1.689402 1.460638 1.214465 1.523824 1.495238 1.693891 1.908336 2.130851 1.545146 1.742594 1.677107 2.019427 1.678112 1.174660 1.108430 1.271118 1.352974 1.136936 1.087763 1.220109 1.344224 1.153963 1.270074 1.262624 1.374017 1.263745 1.095050 1.462016 1.155734 1.063521 1.289243 1.161156 1.335041 1.102472 1.236760 1.346447 1.336390 1.458699 1.395336 1.610664 1.282708 1.524546 1.339479 1.800386 1.360923 1.372365 1.314029 1.402444 1.403876 1.852885 1.511917 1.664873 1.579357 1.526923 1.471571 1.640594 1.747222 1.797446 1.662738 1.617053 2.145256 1.888716 1.810677 1.972820 2.121407 2.158718 2.059523 1.700769 2.066619 2.056338 1.894848 2.184195 2.064004 2.418620 2.415238 1.959587 1.772543 2.101383 2.511250 1.864652 1.883955 2.524830 2.099155 2.562930 2.225758 1.841040 2.758887 1.956566 1.782498 2.038299 2.127679 2.460656 1.949911 2.511607 2.370823 2.165101 2.601770 2.401410 2.517665 2.669988 2.771199 2.905421 2.936069 2.678484 3.109794 2.614851 3.036134 2.892514 2.867395 2.965698 3.040350 2.937602 2.961273 2.816138 2.834109 2.774682 2.739268 2.776687 2.743421 2.683360 2.686506 2.680958 2.636782 2.798782 2.798374 2.749696 2.760971 2.690553 3.117292 2.957363 2.939195 2.969144 2.892161 3.123353 3.094113 2.976900 3.250653 5.050695 5.210050 57.410351 57.413210 57.391276 57.412691 57.417759 57.398377 57.398184 57.400215 57.396231 57.402570 57.372939 57.381803 57.396162 57.399785 57.407291 105.847193 105.839732</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.292910183427D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                  </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 C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.216524 -0.210003 0.260542 0.375275 -0.352915 -0.488274 -0.274893 -0.460358 -0.470918 0.158748 -0.460593 -0.778895 -0.532793 0.382356 0.078640 -0.843408 -0.720823 0.252116 0.203566 0.216268 0.258692 0.206274 0.195562 0.233828 0.219036 0.213941 0.210790 0.225148 0.208951 0.251876 0.228251 0.221430 0.259107 0.233619 0.224623 0.233325 0.258433</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28151715e+00 -7.50712219e-01 -1.67762127e+00</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">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3484.0188 -1247.1402 -634.3878 -83.4960 -99.8809 -4.8101 6.3865 4.2963 15.3937 -813.9748 -732.6363 -322.3352 -14.9011 -4.6796 -29.1932</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.0E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.936E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7320871,2.2164194,-1.4843322,-6.28485,-8.7137336,-3.2841852</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2815172 -0.7507122 -1.6776213</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.22363726"
                        y3="1.03312728"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000047939 0.000018764 0.000058828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005722 0.000011276 -0.000001203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000706 -0.000015788 0.000015433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051654 -0.000009661 -0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021823 -0.000055248 -0.000092972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008526 0.000011320 0.000009798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006353 0.000052088 0.000023738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004051 0.000003362 0.000002440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015472 -0.000017080 0.000022111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029254 0.000014967 -0.000002251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010109 -0.000012404 0.000013399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016932 0.000019610 -0.000013427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005070 -0.000015611 -0.000019032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000017 -0.000022242 -0.000034850</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000064262 0.000032068 0.000009494</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">-0.000033973 0.000005536 -0.000003378</array>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000006401 -0.000008467 0.000005375</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000005157 -0.000005287 0.000008663</array>
                     </property>
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                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000187809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-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(C15H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.22364"
                        y3="1.03313"
                        z3="0.84898"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.4468"
                        y3="1.08112"
                        z3="1.55492"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.31419"
                        y3="-1.08997"
                        z3="0.26109"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.94919"
                        y3="0.33447"
                        z3="-0.19968"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50692"
                        y3="0.63815"
                        z3="-0.45754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50218"
                        y3="-2.12179"
                        z3="-0.58508"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.40807"
                        y3="-0.49253"
                        z3="-1.03642"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.82732"
                        y3="-1.36518"
                        z3="0.02812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.01856"
                        y3="-1.9004"
                        z3="-0.50377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.88289"
                        y3="1.32205"
                        z3="-0.39236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.71786"
                        y3="-0.2229"
                        z3="0.55127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.97595"
                        y3="-1.26906"
                        z3="1.77391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37269"
                        y3="1.09782"
                        z3="-0.16611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78384"
                        y3="-0.08383"
                        z3="-0.54201"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59786"
                        y3="0.72297"
                        z3="0.71607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.52565"
                        y3="2.73417"
                        z3="-0.85612"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.00879"
                        y3="-0.36864"
                        z3="-1.0462"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.60828"
                        y3="1.53313"
                        z3="-1.09564"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8278"
                        y3="-2.0509"
                        z3="-1.6440"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75259"
                        y3="-3.1438"
                        z3="-0.23772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.33617"
                        y3="-0.49025"
                        z3="-2.13932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.09753"
                        y3="-2.32224"
                        z3="0.51672"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.00848"
                        y3="-1.49432"
                        z3="-1.05925"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.36241"
                        y3="-2.01406"
                        z3="0.54094"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.55867"
                        y3="-2.66356"
                        z3="-1.0954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57009"
                        y3="-0.10134"
                        z3="1.64085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.78701"
                        y3="-0.46627"
                        z3="0.40317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.63872"
                        y3="-0.64727"
                        z3="2.40029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.10647"
                        y3="-2.3273"
                        z3="2.07346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.05569"
                        y3="-0.95942"
                        z3="2.00789"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.77793"
                        y3="1.95814"
                        z3="0.40464"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.87911"
                        y3="1.14039"
                        z3="-1.15584"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.83107"
                        y3="3.2312"
                        z3="-0.15437"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.43329"
                        y3="3.35855"
                        z3="-0.92394"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.05055"
                        y3="2.74534"
                        z3="-1.85577"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.1407"
                        y3="-0.95415"
                        z3="-1.96293"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90814"
                        y3="-0.00916"
                        z3="-0.53305"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/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-11031.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=000187809-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000187809</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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000190 0.000045 0.029551 0.006805</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.035900e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1275.1215577458</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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="1.223637"
                                 y3="1.033127"
                                 z3="0.848978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.446797"
                                 y3="1.081115"
                                 z3="1.554921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.31419"
                                 y3="-1.089974"
                                 z3="0.261087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.949189"
                                 y3="0.334468"
                                 z3="-0.199684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.506923"
                                 y3="0.638154"
                                 z3="-0.457543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.502183"
                                 y3="-2.121794"
                                 z3="-0.585084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.40807"
                                 y3="-0.492525"
                                 z3="-1.036419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.827316"
                                 y3="-1.365184"
                                 z3="0.028119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.018559"
                                 y3="-1.900398"
                                 z3="-0.503767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.882894"
                                 y3="1.32205"
                                 z3="-0.392362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.717864"
                                 y3="-0.222895"
                                 z3="0.551267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.975951"
                                 y3="-1.269059"
                                 z3="1.773911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.372687"
                                 y3="1.097817"
                                 z3="-0.166109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.783844"
                                 y3="-0.083826"
                                 z3="-0.54201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.597862"
                                 y3="0.722965"
                                 z3="0.716068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.525645"
                                 y3="2.734165"
                                 z3="-0.856121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.008794"
                                 y3="-0.368639"
                                 z3="-1.046204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.60828"
                                 y3="1.533125"
                                 z3="-1.095636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.827799"
                                 y3="-2.050895"
                                 z3="-1.644002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.752593"
                                 y3="-3.143798"
                                 z3="-0.237716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.336174"
                                 y3="-0.490253"
                                 z3="-2.139319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.097525"
                                 y3="-2.322235"
                                 z3="0.516719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.008476"
                                 y3="-1.49432"
                                 z3="-1.059248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.362412"
                                 y3="-2.014056"
                                 z3="0.540944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.558672"
                                 y3="-2.663557"
                                 z3="-1.095395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.570091"
                                 y3="-0.101338"
                                 z3="1.640849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.787013"
                                 y3="-0.46627"
                                 z3="0.403169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.638719"
                                 y3="-0.647272"
                                 z3="2.40029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.106467"
                                 y3="-2.327303"
                                 z3="2.073455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.055687"
                                 y3="-0.95942"
                                 z3="2.007894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.77793"
                                 y3="1.958142"
                                 z3="0.404635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.879106"
                                 y3="1.140393"
                                 z3="-1.155844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.831074"
                                 y3="3.231197"
                                 z3="-0.154365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.433285"
                                 y3="3.358555"
                                 z3="-0.923938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.05055"
                                 y3="2.745339"
                                 z3="-1.855765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.140703"
                                 y3="-0.954146"
                                 z3="-1.962928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.908137"
                                 y3="-0.009155"
                                 z3="-0.533047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.333045 0.000000 3.360616 5.390235 0.000000 2.511770 4.791744 1.540964 0.000000 1.541648 3.590137 2.611380 1.509629 0.000000 3.871500 5.516583 1.562054 2.526177 2.941407 0.000000 2.432355 3.653463 3.074275 2.634523 1.557433 2.550939 0.000000 4.778695 6.905070 1.555495 2.543240 3.919998 2.520857 4.453456 0.000000 3.236904 4.361646 2.585248 2.993180 2.590010 1.538923 1.554845 3.919198 0.000000 3.357817 5.679398 2.562866 1.372679 2.486602 3.715315 3.812865 2.879230 4.337627 0.000000 5.107314 7.351199 2.571707 2.922352 4.428084 3.903552 5.372955 1.539995 5.134279 2.577674 0.000000 3.315682 5.013180 1.560485 2.543048 3.288733 2.552738 3.766234 2.546484 3.092649 3.497017 3.179214 0.000000 4.707524 7.033320 3.034194 2.541097 3.917601 4.333731 5.112951 2.530124 5.327884 1.523468 1.542095 3.887174 0.000000 2.369953 2.488717 4.295484 3.771961 2.390138 3.866929 1.517969 5.783774 2.533304 4.876200 6.594452 4.572125 6.280164 0.000000 1.415048 1.246048 4.335655 3.683898 2.399288 4.404081 2.442178 5.853734 3.296093 4.654535 6.388287 4.226030 6.047000 1.506075 0.000000 3.655057 5.768091 3.989600 2.553773 2.946771 4.970038 4.364713 4.391001 5.298708 1.528649 3.940910 4.821310 2.562287 5.158627 4.849744 0.000000 3.648803 3.030425 5.528426 5.078637 3.690969 4.861594 2.603691 6.991400 3.403238 6.164246 7.891413 5.797542 7.577026 1.354929 2.507575 6.347719 0.000000 2.100044 3.909852 3.523810 2.159912 1.103816 3.853858 2.178630 4.633178 3.508236 2.597132 4.950901 4.312345 4.111157 2.766606 2.810172 2.460386 3.896491 0.000000 4.464810 6.189892 2.188449 2.791191 3.228026 1.110117 2.792272 2.695228 2.175275 3.749211 4.063652 3.509323 4.309874 4.257665 4.999938 4.899443 5.155578 3.899773 0.000000 4.746903 6.220797 2.186867 3.484025 3.992226 1.108089 3.512213 2.745653 2.180322 4.609262 4.236390 2.758836 4.986113 4.686407 5.204528 5.960745 5.570096 4.945868 1.782620 0.000000 3.356080 4.535563 3.625747 3.108896 2.188454 2.908114 1.105243 4.774719 2.182755 4.086404 5.731844 4.611489 5.346859 2.193702 3.349177 4.498164 2.890084 2.390222 2.713618 3.875609 0.000000 5.480994 7.449081 2.182682 3.490939 4.764991 2.826649 5.104945 1.108011 4.261629 3.947476 2.189347 2.681564 3.498389 6.381370 6.461456 5.470162 7.533859 5.585381 3.145472 2.596699 5.483464 0.000000 5.285839 7.425449 2.185723 2.885131 4.155421 2.626796 4.528796 1.109893 4.085397 3.105417 2.171062 3.494094 2.765777 5.983979 6.284833 4.485547 7.106997 4.716744 2.325310 2.912851 4.588103 1.782427 0.000000 3.065855 3.866897 2.845425 3.377513 2.960246 2.180885 2.192080 4.270579 1.105701 4.746859 5.386796 2.746483 5.710065 2.630408 3.008037 5.730468 3.497109 3.978643 3.093925 2.521086 3.083257 4.470637 4.683525 0.000000 4.190263 4.961024 3.545355 4.009965 3.523397 2.191129 2.177048 4.710090 1.106416 5.312598 6.042364 4.074537 6.271348 2.909002 3.978674 6.221388 3.357405 4.302951 2.524197 2.511611 2.421267 4.939188 4.714580 1.771433 0.000000 4.989379 7.116340 2.823160 3.232123 4.644582 4.295239 5.665940 2.179431 5.375100 3.001102 1.106256 2.847954 2.177622 6.718457 6.291132 4.295893 8.045570 5.255340 4.702253 4.552347 6.205833 2.533648 3.089714 5.403505 6.352654 0.000000 6.210866 8.456746 3.531245 3.966548 5.475978 4.698635 6.360201 2.188406 6.048464 3.502123 1.106456 4.128874 2.184208 7.639208 7.486559 4.739738 8.914956 5.945854 4.730467 4.884305 6.630101 2.512343 2.521655 6.342716 6.880515 1.773676 0.000000 3.663795 5.437320 2.208505 2.863412 3.797803 3.518293 4.595415 2.748701 4.130980 3.425895 2.814574 1.103735 3.555051 5.341691 4.760543 4.695861 6.621960 4.693041 4.357069 3.738574 5.429797 2.912294 3.816036 3.785770 5.148643 2.145925 3.732695 0.000000 4.268632 5.711252 2.204271 3.503844 4.219350 2.734085 4.400071 2.840844 3.367500 4.472233 3.683067 1.107538 4.677911 5.196957 4.986851 5.863155 6.303533 5.280757 3.738120 2.476571 5.204682 2.527403 3.758368 2.922683 4.154232 3.348360 4.449687 1.792378 0.000000 2.584074 3.983540 2.223723 2.749058 2.972244 2.895836 3.363744 3.520775 2.849737 3.837243 4.111438 1.102226 4.551073 3.835559 3.310874 4.934143 5.030268 4.018711 3.912571 3.235365 4.365678 3.744812 4.368360 2.229738 3.846225 3.743968 5.125435 1.767038 1.796108 0.000000 5.105758 7.368108 3.921942 3.317121 4.565707 5.325030 5.914136 3.477057 6.222526 2.151971 2.186786 4.487854 1.109112 6.937049 6.501798 2.695275 8.255417 4.655136 5.382617 5.966160 6.214531 4.335567 3.828121 6.497696 7.217306 2.410991 2.626028 3.917530 5.318526 5.077325 0.000000 5.483503 7.811569 3.682530 3.185619 4.469577 4.729825 5.534882 2.964110 5.801615 2.144940 2.190612 4.776739 1.112586 6.802235 6.754955 2.858098 8.031698 4.504941 4.442194 5.382596 5.552060 3.924045 2.776516 6.348476 6.636499 3.075529 2.415819 4.567403 5.490065 5.468185 1.764666 0.000000 3.171758 5.083767 4.367897 2.899490 2.933603 5.380353 4.433722 5.014479 5.465939 2.192672 4.556558 4.898116 3.318320 4.920089 4.336644 1.105410 6.097419 2.416853 5.488126 6.376023 4.741961 6.035541 5.281137 5.727784 6.429973 4.672344 5.443488 4.713923 5.994660 4.798227 3.258391 3.829480 0.000000 4.682299 6.775459 4.737728 3.445604 4.032732 5.820498 5.440540 4.834810 6.304630 2.175513 4.080828 5.551308 2.562756 6.262132 5.911717 1.103754 7.443608 3.551449 5.688429 6.751016 5.522617 5.898142 4.888717 6.739298 7.227098 4.454360 4.683005 5.265784 6.563063 5.782346 2.352516 2.657898 1.782005 0.000000 3.926733 5.884603 4.388644 2.926632 2.970013 5.060071 4.147277 4.858221 5.262317 2.204563 4.660341 5.412532 3.310829 4.942945 4.900534 1.106855 5.995766 2.190656 4.806071 6.114638 4.030622 5.958112 4.737364 5.849653 6.053293 5.165072 5.420182 5.474464 6.416665 5.465973 3.628731 3.326630 1.782972 1.776595 0.000000 4.512798 4.122991 5.892415 5.538642 4.243343 4.981791 2.922122 7.258547 3.573839 6.628082 8.283295 6.343759 7.993131 2.148844 3.517112 6.850997 1.095720 4.406441 5.098096 5.631632 2.848103 7.772532 7.226284 3.887375 3.215833 8.553995 9.248813 7.248004 6.760972 5.696912 8.763077 8.328014 6.745855 7.930713 6.375483 0.000000 4.070858 2.771969 6.365231 5.876859 4.449202 5.808400 3.568963 7.873433 4.325098 6.921705 8.696512 6.444525 8.362540 2.125624 2.726474 7.001695 1.096073 4.602598 6.189013 6.477428 3.945945 8.398986 8.071887 4.212511 4.310569 8.752981 9.750969 7.202290 6.952922 5.559286 8.955293 8.883973 6.601653 8.086454 6.696475 1.877904 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.269764"
                                 y3="1.013892"
                                 z3="0.901532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.480155"
                                 y3="1.039619"
                                 z3="1.647593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.254277"
                                 y3="-1.090043"
                                 z3="0.196965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.883351"
                                 y3="0.349643"
                                 z3="-0.20836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.576606"
                                 y3="0.663229"
                                 z3="-0.430101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.426076"
                                 y3="-2.09161"
                                 z3="-0.669615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.489399"
                                 y3="-0.446206"
                                 z3="-1.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.762689"
                                 y3="-1.358428"
                                 z3="-0.071784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.092685"
                                 y3="-1.871813"
                                 z3="-0.554111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.814984"
                                 y3="1.342432"
                                 z3="-0.383509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.663927"
                                 y3="-0.235474"
                                 z3="0.474411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.942306"
                                 y3="-1.320487"
                                 z3="1.708482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.308179"
                                 y3="1.109304"
                                 z3="-0.191224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85571"
                                 y3="-0.053473"
                                 z3="-0.499249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.646557"
                                 y3="0.709645"
                                 z3="0.782222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.451738"
                                 y3="2.769894"
                                 z3="-0.792377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.089712"
                                 y3="-0.319813"
                                 z3="-0.99132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.687807"
                                 y3="1.579593"
                                 z3="-1.035345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.733211"
                                 y3="-1.984807"
                                 z3="-1.731039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.681032"
                                 y3="-3.125115"
                                 z3="-0.361839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.436815"
                                 y3="-0.406266"
                                 z3="-2.134669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.040009"
                                 y3="-2.331867"
                                 z3="0.378993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.924601"
                                 y3="-1.450445"
                                 z3="-1.165941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.418366"
                                 y3="-2.020848"
                                 z3="0.491975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.644186"
                                 y3="-2.613819"
                                 z3="-1.16192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.535425"
                                 y3="-0.151136"
                                 z3="1.569937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.729963"
                                 y3="-0.474563"
                                 z3="0.299346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.616844"
                                 y3="-0.721065"
                                 z3="2.344032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.076497"
                                 y3="-2.388471"
                                 z3="1.969334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.084625"
                                 y3="-1.018144"
                                 z3="1.970977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.724607"
                                 y3="1.94925"
                                 z3="0.401405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.797259"
                                 y3="1.185278"
                                 z3="-1.187656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.770283"
                                 y3="3.243227"
                                 z3="-0.061961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.358964"
                                 y3="3.395455"
                                 z3="-0.854718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.959236"
                                 y3="2.81567"
                                 z3="-1.782566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.238502"
                                 y3="-0.873501"
                                 z3="-1.925071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.979409"
                                 y3="0.022681"
                                 z3="-0.450474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,11,13,9,8,6,10,14,7,4,5,15,3,2,1/CRV:2.3,9.3,10.3,12.3,14.3,16.1/rA:37OO1CC3CCCCCC3CCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s3;s6s7;s4;s8;s3;s10s11;s7;s1s2s14;s10;s14;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8453622 0.3442292 0.2989593</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= 10153 NPrTT= 51138 LenC2= 9516 LenP2D= 31813.</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= 210 RedAO= T EigKep= 8.31D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 206 206 207 207 207 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">-732.674072350793</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.798768747299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124696396506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.858103197346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059334450047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.203334542705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.654768654641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.998077022920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.794742480214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.030751954707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032674931787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.052617093907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021865139200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053495682518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878588610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053599613948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103931431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053625346428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025732480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053679886541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054540113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053679518593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000367949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680304906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680414303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680504120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680506439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680506570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680506648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.053680506666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.053680507</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.292910199468e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256430518034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.518964259834e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   939524096 MDV=   693937211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937211 LenY=   693892670</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=  22155 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= 939523512 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=250140754.</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= 22155 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">111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 3.09D+02 7.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 9.24D+01 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 2.16D-01 4.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 8.20D-05 6.79D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 1.37D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 1.88D-12 9.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 9.59D-16 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 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 164.02 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">213.445 -11.937 148.044 -1.695 2.253 130.576</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.853 -33.956 245.971 6.339 12.067 245.209</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">PT3052S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-11T17:30:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.79351 -18.75185 -10.01796 -9.96274 -9.93222 -9.92657 -9.91722 -9.91618 -9.91583 -9.90389 -9.90327 -9.90146 -9.89708 -9.89427 -9.89408 -9.89149 -9.87651 -0.99087 -0.92621 -0.78408 -0.75806 -0.72405 -0.70936 -0.67544 -0.66324 -0.62101 -0.61400 -0.59406 -0.57234 -0.54847 -0.52064 -0.50787 -0.48093 -0.44942 -0.44689 -0.43518 -0.42547 -0.40749 -0.40110 -0.38829 -0.38282 -0.38083 -0.37690 -0.36657 -0.36201 -0.35670 -0.35166 -0.34380 -0.33949 -0.32987 -0.32516 -0.31793 -0.30952 -0.30101 -0.29797 -0.29197 -0.27695 -0.26928 -0.26123 -0.24456 -0.23881 -0.22038 -0.20451</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.08669 -0.03654 0.02300 0.06549 0.07548 0.07739 0.09176 0.09523 0.10065 0.10677 0.11414 0.11604 0.12118 0.12723 0.12898 0.13488 0.14026 0.14402 0.14668 0.15201 0.15726 0.15956 0.16879 0.17280 0.18083 0.18192 0.18857 0.19324 0.20141 0.20727 0.21183 0.21371 0.21905 0.22910 0.23207 0.23643 0.24630 0.25285 0.25612 0.25964 0.27298 0.27869 0.28421 0.29441 0.29643 0.30738 0.31643 0.33218 0.33463 0.34174 0.35097 0.35759 0.36404 0.36847 0.38086 0.38959 0.39987 0.40524 0.41072 0.41401 0.42966 0.43442 0.44078 0.45193 0.46016 0.47127 0.47858 0.48851 0.49847 0.50447 0.51616 0.52340 0.53627 0.54265 0.54611 0.55611 0.57144 0.59499 0.60590 0.61452 0.64479 0.65700 0.66538 0.71841 0.74479 0.76103 0.78819 0.81072 0.81342 0.83238 0.85645 0.87000 0.87820 0.88758 0.91031 0.93691 0.93873 0.96230 0.97419 0.97989 0.99382 1.01604 1.02667 1.04361 1.05214 1.06999 1.09165 1.10510 1.10981 1.12191 1.15017 1.16168 1.16906 1.17748 1.18400 1.19554 1.21142 1.22166 1.25050 1.26530 1.29009 1.32365 1.34726 1.37398 1.40218 1.46452 1.48956 1.53255 1.68960 1.80815 22.35819 22.44902 22.52464 22.57203 22.58168 22.60797 22.63598 22.64058 22.66372 22.67703 22.68443 22.68922 22.70268 22.75088 22.80499 41.53214 41.56674</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 C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.216563 -0.210014 0.260390 0.375509 -0.352816 -0.488363 -0.274932 -0.460402 -0.470881 0.158576 -0.460525 -0.778875 -0.532788 0.382268 0.078683 -0.843399 -0.720784 0.252087 0.203600 0.216286 0.258698 0.206286 0.195576 0.233831 0.219041 0.213927 0.210779 0.225164 0.208965 0.251885 0.228252 0.221428 0.259112 0.233621 0.224627 0.233314 0.258440</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.216563 -0.210014 0.260390 0.375509 -0.100729 -0.068477 -0.016234 -0.058541 -0.018009 0.158576 -0.035820 -0.092861 -0.083108 0.382268 0.078683 -0.126039 -0.229030</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25086797e+00 -6.94053281e-01 -1.72450443e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13444946e+02 -1.19368419e+01 1.48044232e+02 -1.69457447e+00 2.25349892e+00 1.30575507e+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">-12.9178 -2.8046 -0.0008 -0.0007 -0.0006 11.2772 48.4491 60.3106 82.2035</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">48.2501 60.2563 82.1750 103.6368 123.3491 136.8951 176.3756 198.2968 234.0040 244.6615 253.6264 294.9073 306.7732 311.3906 337.8382 372.4197 399.2799 417.8912 437.3007 449.0589 479.7633 511.8015 544.5433 569.4085 603.9465 647.4997 664.3540 688.3365 700.9997 758.7671 787.3175 796.0348 808.0696 837.8111 847.0858 866.4193 887.1202 920.8805 931.4633 949.4256 969.7846 983.9699 987.0516 996.0058 1010.9992 1036.9989 1042.5908 1050.4604 1081.8914 1092.8815 1127.8281 1144.3318 1165.4407 1173.2971 1182.4467 1196.9873 1210.9681 1216.2312 1231.3377 1257.3290 1262.9758 1279.2593 1310.1981 1317.2500 1331.5632 1332.4542 1342.2736 1345.8263 1355.3928 1363.4000 1384.7480 1392.6733 1421.2879 1446.5792 1451.3700 1460.9598 1467.2109 1472.1923 1478.9502 1481.5012 1482.4167 1501.5933 1653.3002 1672.7344 1678.8455 2939.8219 2957.6646 2964.5346 2974.8619 2977.7614 2987.9439 2997.1309 3001.0110 3016.3703 3020.0400 3026.0925 3035.0236 3049.7904 3056.1044 3056.8197 3075.1375 3079.4247 3095.7495 3096.8981 3204.7803</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.3250 3.5442 1.1242 4.3829 3.1374 2.7804 2.2167 1.6507 3.4475 2.2662 2.9873 2.9006 2.5335 2.5292 2.3505 2.8133 2.6455 3.1769 2.9505 3.9568 3.0364 3.7153 3.7471 2.5428 5.3775 2.6917 2.6457 3.2101 3.1975 3.7809 2.4313 2.6691 2.7355 2.7411 1.9772 1.9700 2.2390 1.9865 2.0091 1.9016 1.9071 1.4351 1.5726 1.4915 1.7908 1.8171 2.7704 2.7744 1.7203 2.0829 2.2575 1.5304 1.9735 1.6250 2.2724 1.8037 2.0191 1.7442 1.9104 2.1477 1.3252 1.2337 1.4330 1.8836 1.4148 1.4988 1.5991 1.3866 1.6375 1.5611 1.2023 1.1816 1.1732 1.0927 1.0823 1.0732 1.0714 1.0844 1.0805 1.0654 1.0518 1.0630 7.8517 10.3421 7.1804 1.0645 1.0609 1.0599 1.0379 1.0398 1.0788 1.0642 1.0779 1.0861 1.0971 1.0975 1.0868 1.1025 1.0970 1.1010 1.0955 1.0986 1.0616 1.0976 1.1154</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0046 0.0076 0.0045 0.0277 0.0281 0.0307 0.0406 0.0382 0.1112 0.0799 0.1132 0.1486 0.1405 0.1445 0.1581 0.2299 0.2485 0.3269 0.3324 0.4701 0.4118 0.5734 0.6546 0.4857 1.1557 0.6649 0.6880 0.8961 0.9258 1.2825 0.8879 0.9965 1.0524 1.1336 0.8359 0.8713 1.0382 0.9926 1.0270 1.0100 1.0567 0.8186 0.9027 0.8717 1.0785 1.1513 1.7743 1.8038 1.1864 1.4658 1.6919 1.1808 1.5793 1.3180 1.8720 1.5226 1.7445 1.5201 1.7066 2.0004 1.2454 1.1895 1.4494 1.9256 1.4780 1.5679 1.6975 1.4797 1.7724 1.7098 1.3584 1.3503 1.3963 1.3472 1.3433 1.3496 1.3590 1.3847 1.3925 1.3777 1.3618 1.4122 12.6450 17.0495 11.9240 5.4205 5.4678 5.4880 5.4119 5.4320 5.6748 5.6324 5.7198 5.8223 5.8954 5.9212 5.8982 6.0417 6.0366 6.0616 6.1038 6.1381 5.9946 6.2024 6.7495</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="37">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">232.14633</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2134.87326 5242.84754 6036.74493</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99975 -0.01616 -0.01514 0.01554 0.99909 -0.03966 0.01577 0.03941 0.9991</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04057 0.01652 0.01435</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.84536 0.34423 0.29896</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">826907.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">69.42 86.70 118.23 149.11 177.47 196.96 253.76 285.30 336.68 352.01 364.91 424.31 441.38 448.02 486.07 535.83 574.47 601.25 629.18 646.09 690.27 736.37 783.48 819.25 868.94 931.61 955.86 990.36 1008.58 1091.70 1132.77 1145.32 1162.63 1205.42 1218.77 1246.58 1276.37 1324.94 1340.17 1366.01 1395.30 1415.71 1420.15 1433.03 1454.60 1492.01 1500.05 1511.38 1556.60 1572.41 1622.69 1646.44 1676.81 1688.11 1701.28 1722.20 1742.31 1749.88 1771.62 1809.01 1817.14 1840.57 1885.08 1895.23 1915.82 1917.10 1931.23 1936.34 1950.11 1961.63 1992.34 2003.74 2044.91 2081.30 2088.20 2101.99 2110.99 2118.15 2127.88 2131.55 2132.86 2160.46 2378.73 2406.69 2415.48 4229.74 4255.41 4265.30 4280.16 4284.33 4298.98 4312.20 4317.78 4339.88 4345.16 4353.87 4366.72 4387.96 4397.05 4398.08 4424.43 4430.60 4454.09 4455.74 4610.96</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.314953</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.330933</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.331877</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.272537</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-732.738728</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-732.722748</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-732.721804</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-732.781144</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">207.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.279</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.892</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">42.228</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">32.580</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">205.886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.084</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.449</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.385</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.047</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.149</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.848</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">1.769</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.705</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.446</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.380</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.355</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.222</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.529</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.070</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.472</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.965</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.781</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.431</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.899</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.389</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.835</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.363</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.295</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.711</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.224</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.629</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.152</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.556</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.097</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.023</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.323541e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.509930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">44.923274</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.790887e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.898114</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.278325</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">0.139027e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.143098</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.750176</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.294251e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.468717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.894772</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">-3.1794 -1.7641 -4.3833</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6950</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3545 -100.1751 -106.0865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1149 -12.2318 -4.4225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8158 3.3636 -2.5478 -8.1149 -12.2318 -4.4225</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.5380 7.0987 -9.0454 -10.5850 -14.6448 -39.3794 -11.4448 -8.2241 -4.4216 -6.3984</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3479.2050 -1247.0568 -633.7989 -82.6759 -132.2264 -5.0675 -3.4378 -26.8373 2.3581 -813.9221 -737.9964 -323.3027 -19.1750 -11.8241 -31.0994</array>
                  </list>
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