<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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="0.63873"
                        y3="0.69254"
                        z3="-0.48774"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.81783"
                        y3="-1.66731"
                        z3="0.64879"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.05719"
                        y3="0.34008"
                        z3="0.38164"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.03457"
                        y3="-1.47417"
                        z3="-0.19528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.27809"
                        y3="-0.44889"
                        z3="0.30666"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.12722"
                        y3="0.21512"
                        z3="-0.46152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.63676"
                        y3="0.12529"
                        z3="-0.11592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7725"
                        y3="-0.36333"
                        z3="-0.03611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.78922"
                        y3="-0.53801"
                        z3="0.65157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62272"
                        y3="0.30578"
                        z3="-0.79849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-9.14447"
                        y3="0.02911"
                        z3="0.23538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.30992"
                        y3="-0.33478"
                        z3="-0.45086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0042"
                        y3="0.52848"
                        z3="-0.25817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.96636"
                        y3="-0.63605"
                        z3="0.29204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.70738"
                        y3="0.57338"
                        z3="0.13038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.60324"
                        y3="-0.69913"
                        z3="0.10532"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.71116"
                        y3="1.72519"
                        z3="-0.42261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.10684"
                        y3="1.76221"
                        z3="-0.22454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.16276"
                        y3="-1.08058"
                        z3="0.71577"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.2632"
                        y3="-1.54332"
                        z3="0.13713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.13429"
                        y3="-0.31152"
                        z3="1.39608"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2748"
                        y3="0.0765"
                        z3="-1.5504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.14421"
                        y3="1.30927"
                        z3="-0.29072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.7844"
                        y3="-0.01245"
                        z3="-1.20439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.65533"
                        y3="1.21909"
                        z3="0.0535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.75079"
                        y3="-1.45974"
                        z3="-0.21133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.62798"
                        y3="-0.23261"
                        z3="1.05523"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-7.77434"
                        y3="-1.63254"
                        z3="0.48156"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.64523"
                        y3="-0.39972"
                        z3="1.74114"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.77619"
                        y3="0.22101"
                        z3="-1.89785"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.59259"
                        y3="1.39903"
                        z3="-0.59125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.33715"
                        y3="-0.12624"
                        z3="-0.83226"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-9.96045"
                        y3="-0.44992"
                        z3="0.78828"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.20792"
                        y3="1.10642"
                        z3="0.42624"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.03142"
                        y3="-1.62161"
                        z3="0.22665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.17601"
                        y3="2.63051"
                        z3="-0.70415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.67206"
                        y3="2.6825"
                        z3="-0.34721"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.77741"
                        y3="-1.5660"
                        z3="-0.05361"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.51056"
                        y3="-1.16075"
                        z3="1.75402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
               </bondArray>
               <formula concise="C15H20O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/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-19425.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=000233170.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">000233170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 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="39">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 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="39">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 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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 13 14 19 15 19 12 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 16 17 15 16 18 35 18 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.3988 1.3943 1.3841 1.4689 1.3927 1.4632 1.1997 1.5348 1.5344 1.1076 1.1074 1.5332 1.1076 1.1075 1.5353 1.107 1.107 1.5333 1.1105 1.1086 1.5269 1.1078 1.1077 1.5015 1.1132 1.1131 1.0959 1.0959 1.0959 1.4135 1.3996 1.4276 1.3773 1.3784 1.0921 1.4102 1.0887 1.087 1.0979 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">12 14 15 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 32 32 33 1 1 4 1 1 16 2 2 15 3 3 14 13 13 14 13 13 18 15 15 17 2 2 2 3 3 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 4 10 10 16 17 17 15 16 16 14 18 18 14 35 35 18 36 36 17 37 37 3 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">124.9877 106.1062 105.8886 111.362 109.9264 109.9587 109.8474 109.8466 105.7476 111.1282 109.7558 109.799 110.0778 110.0892 105.8564 111.4289 110.0187 110.0265 109.7336 109.7417 105.7341 111.0984 110.2411 110.1111 109.7385 109.8931 105.6159 111.6866 109.8814 109.8888 109.6981 109.7008 105.8165 110.7532 110.7573 110.8747 108.4622 110.6228 105.2111 111.6492 111.1613 111.6546 107.3752 107.3864 107.3805 123.1924 105.8744 130.9294 124.0246 112.0063 123.9681 109.9425 127.5652 122.4923 109.9229 127.8218 122.2554 114.4889 122.7022 122.8089 120.3887 119.5451 120.0661 116.4066 122.1911 121.4022 108.1399 107.7008 107.6988 108.0382 108.0405 116.9414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">13 13 12 12 19 19 14 14 14 19 19 15 15 15 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 1 1 17 17 1 1 16 16 2 2 16 16 2 2 15 15 3 3 14 14 13 13 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">12 12 13 13 14 14 19 19 19 15 15 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 10 16 17 15 16 3 38 39 14 18 2 38 39 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 34 1 4 1 4 1 4 14 35 14 35 18 36 18 36 3 18 3 18 13 35 13 35 17 37 17 37 15 37 15 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">1.0539 -178.303 -3.0516 177.2957 -0.0015 -179.985 -0.0066 -116.5323 116.5209 -0.0132 179.9911 0.0122 116.3189 -116.2935 -179.9497 -57.9549 58.0119 -57.9733 64.0215 179.9883 58.0528 -179.9525 -63.9856 179.9955 58.0548 -58.0481 57.9734 -63.9674 179.9298 -57.9421 -179.8828 64.0143 -179.6953 58.4278 -57.7116 58.4974 -63.3795 -179.5189 -57.8257 -179.7026 64.158 -179.9952 -58.0209 58.0219 -57.8897 64.0846 -179.8726 57.8839 179.8582 -64.0991 -175.8418 -55.4588 60.9543 -53.6726 66.7105 -176.8765 62.0478 -177.5692 -61.1561 60.1331 -179.9878 -60.0984 -61.9466 57.9324 177.8219 -177.7758 -57.8967 61.9927 -145.9499 34.7624 92.3095 -86.9783 -22.6006 158.1117 -179.5968 0.4771 0.0148 -179.9112 179.6046 -0.3316 -0.0482 -179.9845 0.0095 -179.9945 179.9941 -0.01 179.9956 -0.0784 0.014 179.9399 179.9729 -0.0127 -0.0223 179.9921 0.0495 -179.9647 179.9854 -0.0289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 60490 LenC2= 8938 LenP2D= 28297.</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= 230 RedAO= T EigKep= 4.44D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 30 out of a maximum of 220</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="111">0.00033 0.00099 0.00227 0.00287 0.00300 0.00313 0.00343 0.00404 0.00418 0.01811 0.01843 0.01989 0.02023 0.02027 0.02052 0.02186 0.02215 0.02265 0.02479 0.03417 0.03428 0.03476 0.03482 0.03639 0.03927 0.04333 0.04682 0.04771 0.04777 0.04800 0.04812 0.05107 0.05485 0.05562 0.07496 0.08206 0.08341 0.08399 0.08414 0.08432 0.09122 0.09648 0.10828 0.11779 0.12190 0.12235 0.12261 0.12275 0.12295 0.13088 0.14557 0.15556 0.15942 0.16000 0.16015 0.16031 0.17772 0.20207 0.21773 0.21838 0.21890 0.21908 0.21911 0.22534 0.22946 0.23416 0.24708 0.25001 0.25709 0.26831 0.28255 0.28950 0.29010 0.29054 0.29566 0.29910 0.30419 0.32019 0.32236 0.32416 0.32635 0.32762 0.32841 0.32849 0.32858 0.32866 0.32874 0.32903 0.32918 0.33054 0.33245 0.33706 0.33991 0.34128 0.34137 0.34262 0.34714 0.34993 0.35119 0.35191 0.37393 0.40673 0.41401 0.43734 0.44438 0.45513 0.45679 0.48026 0.50677 0.68053 0.93584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.21846488D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127491 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">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 R40 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.67065 2.70242 2.67936 2.80971 2.68074 2.81292 2.35935 2.92009 2.92012 2.09763 2.09788 2.91828 2.09865 2.09821 2.92117 2.09835 2.09838 2.91505 2.09054 2.09358 2.91777 2.09616 2.09622 2.87083 2.09791 2.08829 2.09106 2.08926 2.09105 2.69270 2.67197 2.66517 2.63886 2.64005 2.05737 2.68104 2.06538 2.06421 2.08038 2.09060 2.18899 1.83501 1.83078 1.97799 1.90673 1.90703 1.90701 1.90712 1.85386 1.96912 1.90596 1.90590 1.90886 1.91537 1.85513 1.97629 1.90856 1.90932 1.90573 1.90582 1.85413 1.95852 1.91984 1.91435 1.90580 1.90895 1.85338 1.97186 1.90484 1.90487 1.91212 1.91220 1.85422 1.97207 1.91838 1.94986 1.87125 1.89897 1.84755 1.93678 1.94689 1.93693 1.88126 1.87785 1.88134 2.17322 1.90157 2.20829 2.17677 1.97003 2.13638 1.92505 2.20845 2.14933 1.92990 2.23242 2.12043 2.01053 2.13228 2.14038 2.10812 2.06938 2.10568 2.04157 2.12228 2.11933 1.87766 1.90228 1.90256 1.90232 1.90228 1.97435 0.03343 -3.09390 0.01105 -3.13365 0.13064 -3.03940 -0.20848 -2.26874 1.85189 -0.13088 3.04257 0.20817 2.26841 -1.85238 -3.11998 -0.99341 1.02836 -0.98922 1.13735 -3.12407 1.03208 -3.12453 -1.10276 -3.13393 1.01996 -1.00397 1.01865 -1.11064 -3.13457 -1.00286 -3.13215 1.12711 -3.11573 1.04212 -0.99023 1.04252 -1.08281 -3.11516 -0.98620 -3.11154 1.13930 -3.13725 -1.00547 1.01402 -1.00638 1.12541 -3.13829 1.01402 -3.13738 -1.11789 -3.02866 -0.93927 1.10628 -0.89533 1.19406 -3.04357 1.12595 -3.06785 -1.02229 1.04493 -3.14029 -1.04211 -1.08278 1.01519 3.11337 -3.11046 -1.01249 1.08569 -2.80294 0.35328 1.36397 -1.76300 -0.62672 2.52949 3.14089 -0.00225 0.00268 -3.14046 -3.13878 0.00322 -0.00021 -3.14139 0.00035 3.11247 -3.11395 -0.00182 -3.11144 0.03171 -0.00171 3.14144 3.11090 -0.02861 0.00428 -3.13524 -0.00328 3.13624 3.13789 -0.00578</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">0.00002 0.00001 -0.00004 0.00010 0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">0.00019 0.00000 -0.00003 0.00040 0.00011 -0.00044 -0.00006 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00003 0.00006 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00017 -0.00026 -0.00007 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00004 0.00002 -0.00006 0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00004 0.00000 0.00013 -0.00013 0.00002 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00009 0.00012 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00005 0.00002 0.00007 -0.00009 0.00002 -0.00007 0.00005 -0.00004 -0.00002 0.00005 0.00002 -0.00008 -0.00016 0.00013 0.00015 -0.00005 0.00043 0.00059 0.00038 0.00071 0.00061 0.00054 -0.00117 -0.00129 -0.00107 -0.00090 -0.00068 0.00127 0.00125 0.00136 -0.00017 -0.00014 -0.00012 -0.00013 -0.00010 -0.00008 -0.00013 -0.00010 -0.00008 0.00040 0.00038 0.00036 0.00035 0.00033 0.00032 0.00035 0.00033 0.00031 0.00077 0.00066 0.00070 0.00074 0.00063 0.00067 0.00070 0.00059 0.00064 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 0.00061 0.00047 0.00045 0.00070 0.00056 0.00054 0.00069 0.00055 0.00053 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00004 0.00004 0.00004 0.00058 0.00074 0.00065 0.00081 0.00080 0.00096 0.00041 0.00006 0.00005 -0.00030 -0.00017 -0.00022 0.00015 0.00010 0.00016 -0.00005 0.00022 0.00002 -0.00006 0.00030 -0.00014 0.00022 -0.00006 -0.00025 0.00019 0.00000 -0.00026 -0.00008 -0.00021 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.67083 2.70242 2.67934 2.81011 2.68085 2.81248 2.35930 2.92008 2.92010 2.09764 2.09789 2.91825 2.09866 2.09821 2.92116 2.09835 2.09838 2.91499 2.09053 2.09360 2.91776 2.09616 2.09622 2.87079 2.09797 2.08826 2.09106 2.08926 2.09106 2.69265 2.67203 2.66514 2.63892 2.64005 2.05736 2.68102 2.06538 2.06421 2.08037 2.09063 2.18882 1.83474 1.83071 1.97801 1.90675 1.90700 1.90702 1.90710 1.85387 1.96905 1.90600 1.90588 1.90889 1.91538 1.85514 1.97625 1.90858 1.90930 1.90576 1.90583 1.85414 1.95856 1.91986 1.91429 1.90585 1.90891 1.85336 1.97184 1.90485 1.90486 1.91213 1.91222 1.85422 1.97211 1.91838 1.94999 1.87111 1.89899 1.84746 1.93678 1.94689 1.93692 1.88126 1.87785 1.88136 2.17318 1.90149 2.20841 2.17678 1.97004 2.13636 1.92509 2.20844 2.14929 1.92985 2.23240 2.12049 2.01055 2.13235 2.14029 2.10814 2.06931 2.10573 2.04154 2.12226 2.11938 1.87768 1.90220 1.90240 1.90244 1.90243 1.97430 0.03386 -3.09331 0.01143 -3.13294 0.13125 -3.03886 -0.20965 -2.27002 1.85082 -0.13177 3.04189 0.20944 2.26966 -1.85101 -3.12015 -0.99355 1.02824 -0.98935 1.13724 -3.12415 1.03195 -3.12464 -1.10285 -3.13353 1.02034 -1.00361 1.01900 -1.11031 -3.13425 -1.00251 -3.13182 1.12742 -3.11496 1.04278 -0.98953 1.04326 -1.08219 -3.11450 -0.98550 -3.11095 1.13993 -3.13733 -1.00554 1.01395 -1.00644 1.12535 -3.13835 1.01399 -3.13741 -1.11792 -3.02805 -0.93880 1.10673 -0.89463 1.19462 -3.04303 1.12664 -3.06730 -1.02176 1.04498 -3.14023 -1.04205 -1.08272 1.01525 3.11344 -3.11042 -1.01245 1.08574 -2.80235 0.35403 1.36461 -1.76220 -0.62592 2.53046 3.14130 -0.00220 0.00273 -3.14076 -3.13895 0.00300 -0.00006 -3.14129 0.00051 3.11242 -3.11372 -0.00181 -3.11149 0.03201 -0.00184 -3.14152 3.11084 -0.02886 0.00447 -3.13524 -0.00355 3.13616 3.13768 -0.00580</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000101 0.000012 0.005570 0.001275</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.055757e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 16 17 17 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">12 13 14 19 15 19 12 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 33 34 16 17 15 16 18 35 18 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4132 1.4301 1.4179 1.4868 1.4186 1.4885 1.2485 1.5452 1.5453 1.11 1.1101 1.5443 1.1106 1.1103 1.5458 1.1104 1.1104 1.5426 1.1063 1.1079 1.544 1.1092 1.1093 1.5192 1.1102 1.1051 1.1065 1.1056 1.1065 1.4249 1.4139 1.4103 1.3964 1.3971 1.0887 1.4187 1.093 1.0923 1.1009 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">12 14 15 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 32 32 33 1 1 4 1 1 16 2 2 15 3 3 14 13 13 14 13 13 18 15 15 17 2 2 2 3 3 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 4 10 10 16 17 17 15 16 16 14 18 18 14 35 35 18 36 36 17 37 37 3 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">125.4199 105.1382 104.8957 113.3304 109.2475 109.2648 109.2634 109.2698 106.2186 112.822 109.2034 109.2002 109.3694 109.7426 106.2914 113.2333 109.3524 109.3958 109.1903 109.1957 106.2338 112.215 109.9985 109.6841 109.1942 109.375 106.1909 112.9791 109.1395 109.1413 109.5564 109.561 106.2389 112.9913 109.9152 111.7185 107.2146 108.8028 105.8566 110.9694 111.5486 110.9778 107.7881 107.5929 107.7931 124.5163 108.9522 126.5258 124.7197 112.8744 122.4056 110.2971 126.5347 123.1473 110.5749 127.908 121.4919 115.1948 122.1704 122.6348 120.7862 118.567 120.6468 116.9736 121.5978 121.4285 107.5818 108.9929 109.0087 108.9947 108.9927 113.1222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">13 13 12 12 19 19 14 14 14 19 19 15 15 15 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 1 1 17 17 1 1 16 16 2 2 16 16 2 2 15 15 3 3 14 14 13 13 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">12 12 13 13 14 14 19 19 19 15 15 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">4 10 16 17 15 16 3 38 39 14 18 2 38 39 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 32 33 34 32 33 34 32 33 34 1 4 1 4 1 4 14 35 14 35 18 36 18 36 3 18 3 18 13 35 13 35 17 37 17 37 15 37 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">1.9156 -177.2672 0.633 -179.5449 7.4849 -174.1448 -11.945 -129.9891 106.1052 -7.4986 174.3263 11.9273 129.9702 -106.1333 -178.7616 -56.9183 58.9205 -56.6782 65.1652 -178.996 59.1341 -179.0226 -63.1838 -179.561 58.4394 -57.5231 58.3644 -63.6352 -179.5977 -57.4595 -179.4591 64.5785 -178.5181 59.7091 -56.7361 59.7323 -62.0406 -178.4858 -56.5051 -178.278 65.2768 -179.7513 -57.6089 58.0991 -57.6612 64.4812 -179.8107 58.099 -179.7586 -64.0505 -173.5295 -53.8164 63.3854 -51.2985 68.4146 -174.3835 64.5122 -175.7747 -58.5729 59.8698 -179.9254 -59.7084 -62.0385 58.1663 178.3832 -178.2162 -58.0114 62.2055 -160.5964 20.2415 78.1495 -101.0126 -35.9086 144.9293 179.9595 -0.1292 0.1537 -179.935 -179.8389 0.1848 -0.0121 -179.9885 0.0201 178.3316 -178.4159 -0.1044 -178.2721 1.817 -0.0978 -180.0087 178.2415 -1.6395 0.2452 -179.6358 -0.188 179.6931 179.7878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.638727"
                                 y3="0.692537"
                                 z3="-0.487736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.817828"
                                 y3="-1.667305"
                                 z3="0.64879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.057187"
                                 y3="0.340083"
                                 z3="0.381643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.034574"
                                 y3="-1.474173"
                                 z3="-0.195281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.27809"
                                 y3="-0.448888"
                                 z3="0.306661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.127216"
                                 y3="0.215121"
                                 z3="-0.461518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.63676"
                                 y3="0.125285"
                                 z3="-0.115919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.772501"
                                 y3="-0.363331"
                                 z3="-0.036106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.78922"
                                 y3="-0.538009"
                                 z3="0.651566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.622718"
                                 y3="0.30578"
                                 z3="-0.798493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-9.144473"
                                 y3="0.029106"
                                 z3="0.235377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.309923"
                                 y3="-0.334777"
                                 z3="-0.450857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.004205"
                                 y3="0.528482"
                                 z3="-0.258171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.966356"
                                 y3="-0.636053"
                                 z3="0.292036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.707377"
                                 y3="0.573375"
                                 z3="0.130381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.603241"
                                 y3="-0.699133"
                                 z3="0.105323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.711156"
                                 y3="1.725187"
                                 z3="-0.422609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.106839"
                                 y3="1.762206"
                                 z3="-0.224535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.162764"
                                 y3="-1.080584"
                                 z3="0.715766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.2632"
                                 y3="-1.543322"
                                 z3="0.137127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.134288"
                                 y3="-0.311521"
                                 z3="1.396083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.274796"
                                 y3="0.076496"
                                 z3="-1.550404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.144209"
                                 y3="1.309265"
                                 z3="-0.290715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.784397"
                                 y3="-0.01245"
                                 z3="-1.204387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.655329"
                                 y3="1.219091"
                                 z3="0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.750789"
                                 y3="-1.459735"
                                 z3="-0.211325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.627975"
                                 y3="-0.232612"
                                 z3="1.055234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.774343"
                                 y3="-1.632537"
                                 z3="0.481564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.64523"
                                 y3="-0.399723"
                                 z3="1.741135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.776192"
                                 y3="0.221006"
                                 z3="-1.897848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.592587"
                                 y3="1.399025"
                                 z3="-0.591254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.337154"
                                 y3="-0.126236"
                                 z3="-0.83226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.960452"
                                 y3="-0.449924"
                                 z3="0.788284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.207918"
                                 y3="1.106419"
                                 z3="0.426241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.031421"
                                 y3="-1.621611"
                                 z3="0.226653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.176006"
                                 y3="2.630513"
                                 z3="-0.704145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.67206"
                                 y3="2.682499"
                                 z3="-0.347212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.777408"
                                 y3="-1.566004"
                                 z3="-0.05361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.510561"
                                 y3="-1.160747"
                                 z3="1.75402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.932082 0.000000 5.499068 2.374234 0.000000 2.287684 4.929053 6.382313 0.000000 6.078046 10.174928 11.362949 5.366341 0.000000 4.789867 9.208155 10.220010 4.435574 1.534770 0.000000 7.307033 11.619197 12.705510 6.793631 1.534351 2.534822 0.000000 3.599348 7.731916 8.867508 2.958978 2.530373 1.533243 3.895846 0.000000 8.593168 12.657526 13.876847 7.856722 2.536272 3.900825 1.535303 5.066643 0.000000 2.315229 6.889726 7.770125 2.460548 3.892638 2.528692 5.063507 1.533279 6.390649 0.000000 9.832296 14.071054 15.205544 9.243137 3.896470 5.068839 2.534025 6.389815 1.526939 7.597515 0.000000 1.398811 5.410978 6.456670 1.199733 5.026882 3.856712 6.352378 2.497423 7.562838 1.501531 8.868630 0.000000 1.394326 3.682463 4.107495 2.858531 7.369268 6.142790 8.651536 4.864315 9.893240 3.673706 11.170765 2.477404 0.000000 3.666921 1.384109 2.309209 4.116718 9.246352 8.173020 10.638239 6.752351 11.761481 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6800757 0.0845364 0.0816467</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13229 0.85935 0.94578 0.88222 1.01777 1.20991 1.23585 0.17399 0.35859 0.46457 1.13234 0.85930 0.95098 0.89701 0.96850 1.15163 1.31305 0.15772 0.36573 0.45194 1.13234 0.85931 0.95012 0.89893 1.07810 1.04425 1.31070 0.29788 0.23216 0.44576 1.13243 0.85923 0.97371 0.83094 1.29657 1.09865 1.02697 0.40784 0.20728 0.35497 1.17429 0.81421 0.72414 0.61284 0.86669 0.89792 0.89750 0.04708 0.17063 0.17361 1.17428 0.81421 0.72390 0.61306 0.86580 0.89842 0.89871 0.04536 0.17099 0.16813 1.17430 0.81422 0.72538 0.60506 0.86621 0.89655 0.89718 0.04361 0.16830 0.16788 1.17427 0.81425 0.72301 0.61884 0.85662 0.91016 0.89902 0.05192 0.16693 0.17341 1.17429 0.81427 0.72486 0.59949 0.86137 0.89943 0.89960 0.04434 0.16951 0.17220 1.17422 0.81414 0.72407 0.65898 0.86050 0.91992 0.91429 0.07723 0.19519 0.18998 1.17423 0.81433 0.72642 0.67296 0.88709 0.91429 0.91758 0.15989 0.21791 0.22460 1.17460 0.81383 0.80670 0.25041 0.88465 0.83796 0.74196 0.05884 0.07803 0.15201 1.17438 0.81404 0.77206 0.29060 0.74830 0.95919 0.85227 -0.07406 -0.11475 0.18900 1.17434 0.81389 0.77239 0.30639 0.92948 0.80592 0.84509 -0.07801 0.01565 0.19521 1.17434 0.81396 0.77292 0.30016 0.75003 0.96380 0.86783 0.00821 0.00834 0.18934 1.17423 0.81409 0.74185 0.55881 0.91146 0.94291 0.81868 0.04310 0.18754 0.23301 1.17431 0.81412 0.74661 0.54911 0.91171 0.92121 0.80884 0.08462 0.15925 0.24475 1.17429 0.81416 0.74714 0.51972 0.92113 0.92514 0.80581 0.04777 0.11760 0.23137 1.17458 0.81396 0.77936 0.60854 0.78659 0.70675 1.01885 0.05738 0.06081 0.20994 0.51448 0.28774 0.51465 0.28917 0.51467 0.29024 0.51509 0.28832 0.51492 0.29291 0.51495 0.29321 0.51068 0.26257 0.51320 0.27622 0.51488 0.28732 0.51494 0.28771 0.50444 0.25650 0.50542 0.23953 0.51512 0.27156 0.51557 0.26544 0.51514 0.27180 0.49818 0.17788 0.51335 0.22434 0.51333 0.22942 0.51701 0.24399 0.51701 0.24399</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3893 1.2441 -0.2051</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3196</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.7722 -114.9368 -112.5333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9838 3.0574 -0.8004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9752 -6.1894 -3.7859 -3.9838 3.0574 -0.8004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">213.9086 41.1166 0.1834 44.9676 -46.1397 18.7666 35.9374 1.1999 -5.1831 -8.6733</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15616.9128 -708.5148 -289.1840 -433.5666 61.1987 -7.5131 71.9243 -31.3102 80.7446 -2728.5099 -2668.5143 -181.3823 -3.9491 -43.4143 -42.0134</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.718608"
                                 y3="0.825088"
                                 z3="-0.397054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.925077"
                                 y3="-1.758097"
                                 z3="0.530436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.269351"
                                 y3="0.172857"
                                 z3="0.053131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.09224"
                                 y3="-1.299838"
                                 z3="0.221738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.386736"
                                 y3="-0.434459"
                                 z3="0.340815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.191389"
                                 y3="0.285156"
                                 z3="-0.32333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.759322"
                                 y3="0.083483"
                                 z3="-0.144543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.826151"
                                 y3="-0.26211"
                                 z3="0.147252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.953454"
                                 y3="-0.630447"
                                 z3="0.529178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.643099"
                                 y3="0.490065"
                                 z3="-0.496301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-9.321774"
                                 y3="-0.112735"
                                 z3="0.035556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.296152"
                                 y3="-0.131821"
                                 z3="-0.169352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.122638"
                                 y3="0.594313"
                                 z3="-0.253839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.100229"
                                 y3="-0.651043"
                                 z3="0.207363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.890774"
                                 y3="0.482862"
                                 z3="-0.072603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.70595"
                                 y3="-0.647781"
                                 z3="0.129998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.899941"
                                 y3="1.740437"
                                 z3="-0.539227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.315413"
                                 y3="1.697832"
                                 z3="-0.452822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.301974"
                                 y3="-1.203894"
                                 z3="0.618132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.314909"
                                 y3="-1.523973"
                                 z3="0.14095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.319256"
                                 y3="-0.316221"
                                 z3="1.442584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.269469"
                                 y3="0.18133"
                                 z3="-1.426264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.254112"
                                 y3="1.372522"
                                 z3="-0.107627">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.832136"
                                 y3="-0.04318"
                                 z3="-1.245288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.830664"
                                 y3="1.17479"
                                 z3="0.047747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.746806"
                                 y3="-1.338909"
                                 z3="-0.093637">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-2.753738"
                                 y3="-0.186131"
                                 z3="1.250144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-7.878901"
                                 y3="-1.720926"
                                 z3="0.340216">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-7.881778"
                                 y3="-0.500502"
                                 z3="1.628476">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.747849"
                                 y3="0.48475"
                                 z3="-1.601503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-1.625353"
                                 y3="1.554474"
                                 z3="-0.199804">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-9.43095"
                                 y3="-0.260662"
                                 z3="-1.055603">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-10.158045"
                                 y3="-0.637724"
                                 z3="0.532918">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-9.432873"
                                 y3="0.96922"
                                 z3="0.23916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="2.103772"
                                 y3="-1.528239"
                                 z3="0.347882">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="2.38686"
                                 y3="2.661313"
                                 z3="-0.827815">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.926334"
                                 y3="2.575484"
                                 z3="-0.675733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.977557"
                                 y3="-1.824894"
                                 z3="0.009932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.601479"
                                 y3="-1.149586"
                                 z3="1.681733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.022696 0.000000 5.607034 2.400724 0.000000 2.357051 5.047650 6.532006 0.000000 6.277430 10.398147 11.675443 5.366073 0.000000 4.940145 9.381565 10.468115 4.428581 1.545247 0.000000 7.518854 11.847877 13.030479 6.818923 1.545260 2.582037 0.000000 3.747477 7.903565 9.106383 2.925183 2.573668 1.544288 3.959093 0.000000 8.842011 12.927806 14.253425 7.895650 2.581073 3.964623 1.545817 5.154686 0.000000 2.387414 7.017789 7.937844 2.474772 3.945926 2.562361 5.144393 1.542576 6.490589 0.000000 10.093360 14.350083 15.593750 9.307425 3.959951 5.158291 2.576256 6.498300 1.544016 7.720641 0.000000 1.413245 5.513231 6.576334 1.248517 5.125027 3.920516 6.466802 2.553058 7.705248 1.519178 9.027967 0.000000 1.430059 3.742003 4.179364 2.952908 7.602807 6.321973 8.897309 5.038338 10.180412 3.774974 11.469883 2.526847 0.000000 3.738936 1.417858 2.325444 4.242397 9.490375 8.361162 10.890051 6.937551 12.057996 5.897718 13.433891 4.442935 2.382118 0.000000 4.198733 2.320934 1.418587 5.300480 10.326645 9.087774 11.657162 7.755917 12.906425 6.547600 14.225433 5.224117 2.776301 1.410349 0.000000 2.529162 2.513499 3.657483 2.874624 8.098242 6.974896 9.497447 5.545555 10.666891 4.538851 12.039989 3.060792 1.424915 1.396427 2.468371 0.000000 2.369872 4.181519 3.763127 4.333069 8.612413 7.242335 9.808294 6.104881 11.160590 4.712163 12.374770 3.722522 1.413947 2.777997 2.400552 2.487787 0.000000 3.701594 3.644439 2.529706 5.372938 9.965350 8.624274 11.196022 7.429898 12.526385 6.079840 13.765519 4.969358 2.462846 2.449360 1.397054 2.903782 1.418747 0.000000 6.026720 1.486834 1.488534 6.407207 11.717289 10.640220 13.146728 9.188653 14.267235 8.199734 15.672636 6.730880 4.632573 2.306958 2.305156 3.671365 4.645686 3.676055 0.000000 6.496988 10.250065 11.708204 5.228100 1.110020 2.179633 2.179850 2.790386 2.812656 4.236110 4.249431 5.217498 7.743391 9.455751 10.403315 8.068582 8.865820 10.172300 11.631084 0.000000 6.414254 10.385442 11.681850 5.457075 1.110148 2.179953 2.180028 2.810051 2.805717 4.233617 4.247503 5.278628 7.686919 9.506029 10.352731 8.138597 8.701300 10.023763 11.684206 1.775651 0.000000 5.133674 9.598424 10.642153 4.728532 2.179461 1.110558 2.802097 2.180770 4.249057 2.803207 5.267749 4.179131 6.511848 8.568163 9.264630 7.194849 7.390405 8.771976 10.856049 2.541094 3.095141 0.000000 5.011127 9.719332 10.592843 4.956931 2.179247 1.110327 2.817634 2.185420 4.254708 2.783378 5.282772 4.234655 6.425724 8.601689 9.188126 7.251245 7.176497 8.582642 10.890161 3.094634 2.527753 1.777070 0.000000 7.647687 12.013584 13.167442 7.011245 2.181285 2.816266 1.110398 4.246766 2.179671 5.269862 2.800659 6.624544 9.032018 11.045193 11.793156 9.655674 9.919331 11.310481 13.316322 2.533058 3.096452 2.578841 3.153520 0.000000 7.570445 12.125687 13.138276 7.180558 2.181858 2.809790 1.110413 4.255668 2.179752 5.260767 2.804193 6.667399 8.977167 11.083482 11.742460 9.709560 9.764690 11.169565 13.358505 3.096696 2.540283 3.117594 2.588795 1.776342 0.000000 4.096833 7.708630 9.143198 2.673520 2.824183 2.185673 4.257473 1.106264 5.291409 2.173811 6.689573 2.732855 5.241613 6.888080 7.851874 5.500929 6.447222 7.695827 9.077734 2.585427 3.165971 2.530913 3.102262 4.437920 4.797559 0.000000 3.974042 7.871040 9.109218 3.062929 2.796645 2.182836 4.250005 1.107875 5.268231 2.177345 6.679798 2.838599 5.162374 6.948410 7.786898 5.592499 6.235190 7.511478 9.134615 3.095114 2.576013 3.097681 2.554224 4.783403 4.463092 1.770507 0.000000 8.996828 12.805445 14.277320 7.798938 2.804618 4.249989 2.178150 5.262667 1.109238 6.668843 2.181967 7.764212 10.283191 12.027545 12.965018 10.641189 11.355082 12.689291 14.193018 2.579254 3.120928 4.446013 4.786343 2.534634 3.093463 5.164548 5.426864 0.000000 8.934572 12.915215 14.254458 7.955799 2.808499 4.248032 2.178197 5.273539 1.109270 6.664609 2.182051 7.804474 10.238655 12.066926 12.922800 10.694256 11.223466 12.567256 14.237077 3.138318 2.575855 4.779655 4.436465 3.093446 2.531827 5.480560 5.151578 1.774558 0.000000 2.765852 7.355506 8.192106 3.041382 4.225996 2.764860 5.234368 2.186019 6.655299 1.110167 7.771826 2.130409 4.099863 6.225917 6.812405 4.910912 4.930226 6.289212 8.519269 4.449160 4.760564 2.545847 3.049780 5.124019 5.388060 2.568522 3.097383 6.798902 7.002040 0.000000 2.462734 7.376619 8.018678 3.267297 4.289071 2.865479 5.340834 2.205072 6.734254 1.105076 7.878444 2.147392 3.869401 6.149177 6.604880 4.870204 4.541814 5.947879 8.433275 4.817237 4.454421 3.221968 2.636661 5.545821 5.225008 3.104931 2.530872 7.080024 6.834354 1.767505 0.000000 10.228688 14.520790 15.745370 9.482773 4.282039 5.318565 2.843600 6.713437 2.198014 7.843917 1.106540 9.178593 11.612890 13.595598 14.374662 12.200814 12.502876 13.898256 15.849794 4.468723 4.811450 5.193615 5.510499 2.614787 3.168499 6.838551 7.064502 2.547458 3.108334 7.738455 8.059433 0.000000 11.013911 15.124676 16.454379 10.092356 4.779499 6.098020 3.539832 7.351632 2.204605 8.650752 1.105591 9.899800 12.367379 14.261996 15.102626 12.870307 13.316010 14.693790 16.469973 4.939134 4.934038 6.259758 6.269594 3.818005 3.819956 7.470655 7.452658 2.530802 2.529915 8.749119 8.840218 1.787244 0.000000 10.172419 14.617587 15.723507 9.612303 4.283910 5.315778 2.842470 6.721116 2.198119 7.839074 1.106537 9.211886 11.572098 13.629788 14.335293 12.246536 12.381396 13.784959 15.888721 4.814903 4.474643 5.482258 5.206004 3.161071 2.617325 7.081081 6.853304 3.108365 2.548761 7.917218 7.841721 1.785784 1.787299 0.000000 2.830505 2.836534 4.509175 2.211459 7.569948 6.585437 9.021894 5.093866 10.098847 4.338806 11.517131 2.824385 2.206276 2.185191 3.462473 1.088714 3.479238 3.992495 4.219376 7.421568 7.600573 6.832893 7.003185 9.197502 9.339197 4.874310 5.119642 9.984535 10.119653 4.763110 4.869236 11.688727 12.295504 11.804377 0.000000 2.518004 5.274333 4.694915 4.789386 8.448568 7.012417 9.527052 6.055794 10.936143 4.589639 12.063700 3.928579 2.161423 3.870263 3.403760 3.459672 1.092954 2.188203 5.688471 8.818864 8.567652 7.128476 6.803100 9.616572 9.377585 6.549452 6.233105 11.222930 11.021586 4.736226 4.209197 12.175814 13.042618 11.987815 4.360591 0.000000 4.565797 4.498308 2.847377 6.403878 10.791317 9.407585 11.960217 8.296400 13.327369 6.894825 14.516922 5.904260 3.458864 3.445691 2.178094 3.996091 2.195952 1.092331 4.224946 11.061445 10.854554 9.531949 9.276338 12.059992 11.862224 8.633562 8.385644 13.544937 13.372314 7.054994 6.647824 14.639659 15.470101 14.477705 5.084799 2.545471 0.000000 6.809000 2.118504 2.120007 7.092430 12.446627 11.371399 13.869665 9.928435 14.987709 8.940414 16.389030 7.470307 5.430688 3.113827 3.112429 4.432452 5.444274 4.439679 1.100890 12.296846 12.471576 11.514477 11.678513 13.980619 14.130340 9.737050 9.945942 14.860492 15.005783 9.168636 9.245224 16.517302 17.184636 16.648178 4.894486 6.473204 4.903160 0.000000 6.544377 2.122756 2.124031 6.852739 12.084153 11.070897 13.541297 9.592833 14.609722 8.683625 16.041662 7.213853 5.181471 2.945940 2.944332 4.223130 5.194832 4.229682 1.106300 12.021417 11.952222 11.384572 11.287457 13.793245 13.729352 9.517259 9.414595 14.553607 14.497892 9.119318 8.861878 16.288707 16.806648 16.237943 4.706581 6.211586 4.715919 1.841845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7540414 0.0807361 0.0776534</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= 208 208 209 209 209 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11935 NPrTT= 60490 LenC2= 8815 LenP2D= 27886.</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= 230 RedAO= T EigKep= 4.83D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 207 207 208 208 208 MxSgAt= 39 MxSgA2= 39.</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">-882.917306384157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.957178617597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039872233440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.215478716114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258300098517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.177630146811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037848569303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.314552973869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136922827058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.325917484847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011364510979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327157767154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001240282307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327349438848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191671694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327360296066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010857219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373379470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013083403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373094450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373662052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373690233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373713443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373715538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373715614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.327373715663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-883.327373716</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.799216121616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.694452293113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614810174508e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.53180322e-01 4.89451336e-01 -8.07107756e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 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">-0.006659053 0.012012341 -0.002719796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557271 -0.017876746 0.004071362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013612215 0.008936203 -0.000007812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004406778 -0.073452548 0.014928648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818382 0.003976259 -0.003873605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001214984 -0.003617352 0.004047934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600165 -0.004205951 0.004173267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697958 -0.002956548 -0.003239838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097566 0.000143856 -0.000111779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009341603 0.001976520 -0.000785449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005765332 -0.001815234 0.002308715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009076516 0.068561894 -0.017144379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933916 0.002596281 -0.000833967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007369181 0.023528466 -0.004146226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010438231 -0.014928028 0.001808494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005004670 -0.010279507 0.001754429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004389199 0.006124396 -0.000612634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000924652 0.008203786 -0.002061824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005079240 -0.004029540 0.001668839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037612 -0.000961240 -0.001430988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171540 0.001418932 0.001170643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145669 -0.001407467 -0.001341814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026389 0.001332851 0.001260915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095073 -0.001463215 -0.001601148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146146 0.001593569 0.001492008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137293 0.002269913 -0.000705159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117301 0.001407505 -0.000401080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842781 -0.000693982 -0.000983935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947901 0.000911886 0.000642809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465345 -0.002377462 0.002348260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002830830 -0.006895118 0.000241021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253873 -0.001239784 -0.006729733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005783311 -0.002466536 0.003013822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552220 0.006717747 0.001387956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002356729 0.003059895 -0.000390131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002993497 0.000947867 -0.000637878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002557264 0.002630309 -0.000219049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006459242 -0.003674405 0.002588193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006685494 -0.004009814 0.001070910</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073452548</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010722424</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">-883.339569236005</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339693765314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124529309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339693868063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339704760864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010892802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339703732147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001028718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705147247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001415100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705129718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705153215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705154379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705154506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339705154521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-883.339705155</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">8.790505386469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.652853861037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594551138946e+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=359206063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180088 IEndB=      180088 NGot=   939524096 MDV=   586481114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481114 LenY=   586427773</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=  26565 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="230">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.821170 -18.814164 -18.814160 -18.769991 -10.039459 -10.020687 -9.979475 -9.976542 -9.973623 -9.924072 -9.918588 -9.917045 -9.916557 -9.896507 -9.892475 -9.887685 -9.887278 -9.885990 -9.878589 -1.032080 -1.018390 -0.948587 -0.948297 -0.795815 -0.738578 -0.717798 -0.702858 -0.696202 -0.673216 -0.639731 -0.616889 -0.586824 -0.572811 -0.555452 -0.528522 -0.516987 -0.510575 -0.475661 -0.472091 -0.464452 -0.447819 -0.438184 -0.428521 -0.419461 -0.410473 -0.403353 -0.397162 -0.386498 -0.377645 -0.372588 -0.368180 -0.361792 -0.356519 -0.335235 -0.333151 -0.327425 -0.325848 -0.321727 -0.314184 -0.313473 -0.311465 -0.298372 -0.296562 -0.280906 -0.280297 -0.272955 -0.267605 -0.262478 -0.234043 -0.226008 -0.185436 -0.062529 -0.043641 -0.021300 0.021466 0.047038 0.054895 0.075841 0.081201 0.089095 0.093857 0.100278 0.101583 0.109998 0.114658 0.132339 0.136354 0.139219 0.144490 0.149229 0.155166 0.159684 0.164331 0.167726 0.173344 0.176437 0.178338 0.180197 0.184972 0.190166 0.195119 0.198553 0.205109 0.210839 0.217727 0.226634 0.229894 0.238704 0.240920 0.242553 0.244250 0.246889 0.258715 0.261383 0.273226 0.279526 0.280398 0.288095 0.291916 0.303619 0.306151 0.309378 0.313302 0.322751 0.330504 0.338390 0.346053 0.350701 0.357263 0.366445 0.367282 0.369374 0.379935 0.381926 0.389004 0.400016 0.405403 0.408743 0.421812 0.425739 0.433088 0.444453 0.446125 0.452241 0.482024 0.486248 0.489661 0.499381 0.502686 0.506020 0.514530 0.524198 0.530660 0.560970 0.601109 0.604870 0.612371 0.632064 0.643362 0.694273 0.721450 0.729709 0.745971 0.748809 0.762623 0.797903 0.808000 0.819633 0.832216 0.836858 0.847906 0.878448 0.895174 0.900866 0.918390 0.941614 0.949769 0.953818 0.963813 0.975338 0.985040 1.004333 1.008518 1.010781 1.025511 1.034884 1.068327 1.070656 1.085155 1.093187 1.102301 1.117391 1.139686 1.154642 1.162058 1.167860 1.177413 1.184582 1.203985 1.209145 1.235599 1.240087 1.290683 1.366395 1.416964 1.442172 1.521391 1.654511 1.699282 1.746851 1.781210 22.252837 22.401450 22.453782 22.502561 22.516638 22.558876 22.566989 22.605683 22.610383 22.639529 22.664367 22.676890 22.686564 22.694616 22.760461 41.497130 41.522576 41.538007 41.550169</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.114931 29.116228 29.116606 29.116640 15.957478 15.959647 15.957857 15.953816 15.953989 15.955354 15.953649 15.955029 15.955705 15.957999 15.958132 15.958136 15.958960 15.958267 15.957724 2.304928 2.512884 2.809135 2.811875 1.613086 1.405393 1.498252 1.639470 1.685114 1.486754 1.673180 1.610188 1.795060 1.641686 1.623951 1.718523 1.279460 1.274148 1.609167 1.459536 1.288361 1.621060 1.071227 1.833916 1.008973 1.593907 1.651135 1.171202 1.600045 1.204688 1.069994 1.533225 1.281096 1.212123 1.473176 1.207153 1.946729 1.612061 1.799018 2.149285 1.895792 2.064026 1.162471 1.196703 1.064458 1.180582 1.015678 1.528355 1.842638 2.440575 1.542182 1.995499 2.062455 1.561653 2.017481 2.204239 2.461289 2.277882 1.825866 1.215391 1.109747 1.165017 1.871175 1.542216 1.163395 1.107650 1.611180 1.204959 1.246561 1.420918 1.015741 1.325015 1.415588 1.353490 1.290246 1.722768 1.669922 1.862734 1.085102 1.612076 1.287427 1.110393 1.136894 1.324874 1.565758 1.375452 1.532765 1.061545 1.511562 1.810064 1.515555 1.717418 1.809780 1.573535 1.217667 1.727256 1.509446 1.352153 1.696856 1.268031 1.133097 1.354345 1.194160 1.423920 1.421460 1.723604 1.646620 1.707197 1.658803 1.563907 1.621914 1.713623 1.900841 1.756716 1.850518 1.512272 1.935144 2.088799 2.360227 2.049499 2.028631 2.003688 1.736523 2.380259 1.810752 1.543747 2.194178 2.548692 2.650821 2.454362 1.929626 1.868706 1.469020 2.176816 2.207240 3.526488 2.302261 2.218013 2.009369 2.505231 2.422976 2.501700 2.366226 2.336615 2.489486 2.249261 2.687971 2.653529 2.688482 2.598528 2.857703 2.995273 2.766364 2.797331 2.863569 2.881944 2.866798 3.018606 2.990836 2.890191 3.050471 2.571207 2.826009 3.082308 2.971477 2.808381 2.932254 2.570640 2.586565 2.573935 2.635595 2.814240 2.888358 2.661837 2.631147 2.558707 2.730056 2.731494 2.565705 2.775096 2.706321 2.839116 2.863605 2.703130 2.762502 2.999815 2.938263 2.829151 5.117723 5.213699 5.512951 5.422073 57.407017 57.405753 57.393216 57.410452 57.409299 57.406159 57.414025 57.408147 57.396068 57.396136 57.381618 57.376477 57.373288 57.397341 57.384775 105.849339 105.845657 105.838778 105.840334</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.790505386469D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7251.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T18:52:21.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O 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="39">-0.280318 -0.248205 -0.249550 -0.188571 -0.378924 -0.372867 -0.358696 -0.388443 -0.359350 -0.528537 -0.709299 0.201034 0.388985 0.219646 0.151066 -0.425673 -0.414528 -0.304122 -0.216759 0.197782 0.196180 0.195088 0.196591 0.192163 0.191841 0.226758 0.210584 0.197807 0.197346 0.239059 0.255049 0.213315 0.218982 0.213068 0.323940 0.262306 0.257252 0.239003 0.238999</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-10.02069 -9.97947 -9.97654 -9.97362 -9.92407 -9.91859 -9.91705 -9.91656 -9.89651 -9.89248 -9.88768 -9.88728 -9.88599 -9.87859 -1.03208 -1.01839 -0.94859 -0.94830 -0.79582 -0.73858 -0.71780 -0.70286 -0.69620 -0.67322 -0.63973 -0.61689 -0.58682 -0.57281 -0.55545 -0.52852 -0.51699 -0.51057 -0.47566 -0.47209 -0.46445 -0.44782 -0.43818 -0.42852 -0.41946 -0.41047 -0.40335 -0.39716 -0.38650 -0.37764 -0.37259 -0.36818 -0.36179 -0.35652 -0.33523 -0.33315 -0.32742 -0.32585 -0.32173 -0.31418 -0.31347 -0.31147 -0.29837 -0.29656 -0.28091 -0.28030 -0.27295 -0.26760 -0.26248 -0.23404 -0.22601 -0.18544</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O 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="39">-0.289884 -0.262741 -0.263172 -0.222179 -0.371250 -0.367300 -0.351778 -0.374280 -0.355964 -0.523004 -0.695843 0.209497 0.387451 0.226958 0.164907 -0.422262 -0.402856 -0.300989 -0.202793 0.192944 0.191388 0.189746 0.191515 0.187734 0.187236 0.227204 0.209560 0.195941 0.195453 0.244948 0.252588 0.209789 0.216085 0.209491 0.324858 0.260391 0.254895 0.241954 0.233762</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">-1.09284927e-01 5.90149386e-01 -5.78382765e-02</array>
                  </module>
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               <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">-0.2778 1.5000 -0.1470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5326</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3921 -5.6291 -4.7630 -3.7930 4.2321 -0.2541</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-883.3397052</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.328E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.633E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7262967,-4.1850915,-3.5412052,-2.8199763,3.1464884,-0.1889287</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1092849 0.5901494 -0.0578383</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001455 -0.000000189 -0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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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="a1.30" size="3">0.000009788 0.000001407 -0.000012867</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        y3="-1.75809747"
                        z3="0.5304361"/>
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                        y3="0.17285665"
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                        y3="-1.52823946"
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                        x3="2.38685996"
                        y3="2.6613132"
                        z3="-0.82781533"/>
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                        id="a37"
                        x3="4.92633393"
                        y3="2.57548373"
                        z3="-0.67573264"/>
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                        x3="6.97755667"
                        y3="-1.82489433"
                        z3="0.00993237"/>
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                        id="a39"
                        x3="6.60147893"
                        y3="-1.1495856"
                        z3="1.68173282"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O4)]</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>
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                        id="a1"
                        x3="0.71861"
                        y3="0.82509"
                        z3="-0.39705"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.92508"
                        y3="-1.7581"
                        z3="0.53044"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.26935"
                        y3="0.17286"
                        z3="0.05313"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.09224"
                        y3="-1.29984"
                        z3="0.22174"/>
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                        id="a5"
                        x3="-5.38674"
                        y3="-0.43446"
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                        id="a6"
                        x3="-4.19139"
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                        z3="-0.32333"/>
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                        id="a7"
                        x3="-6.75932"
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                        z3="-0.14454"/>
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                        id="a10"
                        x3="-1.6431"
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                        z3="-0.4963"/>
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                        id="a11"
                        x3="-9.32177"
                        y3="-0.11274"
                        z3="0.03556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.29615"
                        y3="-0.13182"
                        z3="-0.16935"/>
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                        id="a13"
                        x3="2.12264"
                        y3="0.59431"
                        z3="-0.25384"/>
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                        id="a14"
                        x3="4.10023"
                        y3="-0.65104"
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                        id="a15"
                        x3="4.89077"
                        y3="0.48286"
                        z3="-0.0726"/>
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                        id="a16"
                        x3="2.70595"
                        y3="-0.64778"
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                        id="a17"
                        x3="2.89994"
                        y3="1.74044"
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                        id="a18"
                        x3="4.31541"
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                        id="a20"
                        x3="-5.31491"
                        y3="-1.52397"
                        z3="0.14095"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.31926"
                        y3="-0.31622"
                        z3="1.44258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26947"
                        y3="0.18133"
                        z3="-1.42626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.25411"
                        y3="1.37252"
                        z3="-0.10763"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.83214"
                        y3="-0.04318"
                        z3="-1.24529"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.83066"
                        y3="1.17479"
                        z3="0.04775"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74681"
                        y3="-1.33891"
                        z3="-0.09364"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.75374"
                        y3="-0.18613"
                        z3="1.25014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-7.8789"
                        y3="-1.72093"
                        z3="0.34022"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.88178"
                        y3="-0.5005"
                        z3="1.62848"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.74785"
                        y3="0.48475"
                        z3="-1.6015"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.62535"
                        y3="1.55447"
                        z3="-0.1998"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-9.43095"
                        y3="-0.26066"
                        z3="-1.0556"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-10.15804"
                        y3="-0.63772"
                        z3="0.53292"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-9.43287"
                        y3="0.96922"
                        z3="0.23916"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.10377"
                        y3="-1.52824"
                        z3="0.34788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.38686"
                        y3="2.66131"
                        z3="-0.82782"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.92633"
                        y3="2.57548"
                        z3="-0.67573"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.97756"
                        y3="-1.82489"
                        z3="0.00993"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.60148"
                        y3="-1.14959"
                        z3="1.68173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C15H20O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</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/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/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-20799.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=000233170-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">000233170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 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="39">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 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="39">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 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">0.000209 0.000047 0.087670 0.027407</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">-2.298348e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1295.9125246432</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.718608"
                                 y3="0.825088"
                                 z3="-0.397054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.925077"
                                 y3="-1.758097"
                                 z3="0.530436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.269351"
                                 y3="0.172857"
                                 z3="0.053131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.09224"
                                 y3="-1.299838"
                                 z3="0.221738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.386736"
                                 y3="-0.434459"
                                 z3="0.340815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.191389"
                                 y3="0.285156"
                                 z3="-0.32333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.759322"
                                 y3="0.083483"
                                 z3="-0.144543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.826151"
                                 y3="-0.26211"
                                 z3="0.147252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.953454"
                                 y3="-0.630447"
                                 z3="0.529178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.643099"
                                 y3="0.490065"
                                 z3="-0.496301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-9.321774"
                                 y3="-0.112735"
                                 z3="0.035556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.296152"
                                 y3="-0.131821"
                                 z3="-0.169352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.122638"
                                 y3="0.594313"
                                 z3="-0.253839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.100229"
                                 y3="-0.651043"
                                 z3="0.207363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.890774"
                                 y3="0.482862"
                                 z3="-0.072603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.70595"
                                 y3="-0.647781"
                                 z3="0.129998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.899941"
                                 y3="1.740437"
                                 z3="-0.539227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.315413"
                                 y3="1.697832"
                                 z3="-0.452822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.301974"
                                 y3="-1.203894"
                                 z3="0.618132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.314909"
                                 y3="-1.523973"
                                 z3="0.14095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.319256"
                                 y3="-0.316221"
                                 z3="1.442584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.269469"
                                 y3="0.18133"
                                 z3="-1.426264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.254112"
                                 y3="1.372522"
                                 z3="-0.107627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.832136"
                                 y3="-0.04318"
                                 z3="-1.245288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.830664"
                                 y3="1.17479"
                                 z3="0.047747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.746806"
                                 y3="-1.338909"
                                 z3="-0.093637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.753738"
                                 y3="-0.186131"
                                 z3="1.250144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.878901"
                                 y3="-1.720926"
                                 z3="0.340216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.881778"
                                 y3="-0.500502"
                                 z3="1.628476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.747849"
                                 y3="0.48475"
                                 z3="-1.601503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.625353"
                                 y3="1.554474"
                                 z3="-0.199804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.43095"
                                 y3="-0.260662"
                                 z3="-1.055603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-10.158045"
                                 y3="-0.637724"
                                 z3="0.532918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.432873"
                                 y3="0.96922"
                                 z3="0.23916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.103772"
                                 y3="-1.528239"
                                 z3="0.347882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.38686"
                                 y3="2.661313"
                                 z3="-0.827815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.926334"
                                 y3="2.575484"
                                 z3="-0.675733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.977557"
                                 y3="-1.824894"
                                 z3="0.009932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.601479"
                                 y3="-1.149586"
                                 z3="1.681733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.022695 0.000000 5.607033 2.400724 0.000000 2.357051 5.047650 6.532006 0.000000 6.277431 10.398147 11.675443 5.366074 0.000000 4.940145 9.381564 10.468114 4.428581 1.545247 0.000000 7.518855 11.847877 13.030479 6.818924 1.545260 2.582037 0.000000 3.747477 7.903565 9.106383 2.925183 2.573668 1.544287 3.959092 0.000000 8.842010 12.927806 14.253424 7.895650 2.581072 3.964623 1.545816 5.154685 0.000000 2.387415 7.017789 7.937844 2.474772 3.945925 2.562360 5.144393 1.542576 6.490588 0.000000 10.093361 14.350083 15.593750 9.307426 3.959951 5.158291 2.576256 6.498300 1.544017 7.720640 0.000000 1.413245 5.513230 6.576333 1.248517 5.125027 3.920517 6.466803 2.553059 7.705248 1.519179 9.027968 0.000000 1.430059 3.742003 4.179364 2.952908 7.602808 6.321973 8.897309 5.038338 10.180412 3.774974 11.469884 2.526847 0.000000 3.738936 1.417857 2.325444 4.242398 9.490375 8.361162 10.890051 6.937552 12.057996 5.897719 13.433892 4.442935 2.382118 0.000000 4.198733 2.320933 1.418586 5.300480 10.326645 9.087774 11.657162 7.755917 12.906424 6.547600 14.225433 5.224117 2.776301 1.410349 0.000000 2.529161 2.513499 3.657483 2.874624 8.098242 6.974895 9.497447 5.545555 10.666890 4.538851 12.039989 3.060791 1.424914 1.396428 2.468371 0.000000 2.369871 4.181518 3.763126 4.333069 8.612413 7.242335 9.808294 6.104881 11.160590 4.712164 12.374770 3.722522 1.413947 2.777996 2.400552 2.487786 0.000000 3.701594 3.644438 2.529706 5.372938 9.965351 8.624274 11.196022 7.429899 12.526384 6.079840 13.765520 4.969358 2.462846 2.449360 1.397054 2.903782 1.418747 0.000000 6.026719 1.486835 1.488534 6.407207 11.717290 10.640220 13.146728 9.188653 14.267235 8.199734 15.672636 6.730879 4.632573 2.306958 2.305156 3.671366 4.645685 3.676055 0.000000 6.496989 10.250065 11.708203 5.228100 1.110021 2.179633 2.179851 2.790386 2.812655 4.236110 4.249431 5.217499 7.743391 9.455752 10.403315 8.068582 8.865821 10.172300 11.631084 0.000000 6.414254 10.385441 11.681849 5.457075 1.110148 2.179952 2.180029 2.810051 2.805717 4.233616 4.247503 5.278628 7.686918 9.506028 10.352731 8.138596 8.701300 10.023763 11.684206 1.775651 0.000000 5.133674 9.598423 10.642152 4.728532 2.179461 1.110558 2.802098 2.180770 4.249056 2.803207 5.267749 4.179131 6.511848 8.568164 9.264630 7.194849 7.390405 8.771976 10.856049 2.541095 3.095141 0.000000 5.011127 9.719332 10.592843 4.956931 2.179247 1.110327 2.817634 2.185419 4.254708 2.783377 5.282773 4.234655 6.425724 8.601689 9.188126 7.251245 7.176497 8.582642 10.890161 3.094635 2.527754 1.777070 0.000000 7.647688 12.013584 13.167442 7.011245 2.181285 2.816266 1.110399 4.246765 2.179671 5.269861 2.800660 6.624544 9.032018 11.045193 11.793156 9.655674 9.919331 11.310481 13.316322 2.533058 3.096452 2.578841 3.153521 0.000000 7.570446 12.125686 13.138276 7.180558 2.181857 2.809790 1.110413 4.255668 2.179751 5.260767 2.804193 6.667399 8.977167 11.083482 11.742460 9.709559 9.764690 11.169565 13.358505 3.096695 2.540283 3.117594 2.588795 1.776342 0.000000 4.096833 7.708630 9.143198 2.673520 2.824183 2.185673 4.257473 1.106264 5.291408 2.173811 6.689574 2.732856 5.241612 6.888080 7.851874 5.500929 6.447222 7.695827 9.077734 2.585427 3.165970 2.530914 3.102261 4.437920 4.797559 0.000000 3.974042 7.871039 9.109218 3.062929 2.796645 2.182836 4.250005 1.107875 5.268231 2.177345 6.679798 2.838600 5.162374 6.948410 7.786898 5.592499 6.235190 7.511478 9.134616 3.095114 2.576012 3.097681 2.554225 4.783403 4.463092 1.770506 0.000000 8.996828 12.805445 14.277320 7.798938 2.804618 4.249989 2.178151 5.262667 1.109238 6.668843 2.181967 7.764213 10.283191 12.027546 12.965018 10.641189 11.355082 12.689291 14.193019 2.579254 3.120928 4.446013 4.786343 2.534634 3.093462 5.164549 5.426865 0.000000 8.934573 12.915215 14.254458 7.955800 2.808499 4.248032 2.178197 5.273540 1.109270 6.664609 2.182051 7.804475 10.238656 12.066927 12.922800 10.694256 11.223467 12.567257 14.237078 3.138318 2.575856 4.779656 4.436466 3.093447 2.531827 5.480560 5.151578 1.774558 0.000000 2.765852 7.355506 8.192105 3.041382 4.225996 2.764860 5.234368 2.186019 6.655299 1.110168 7.771827 2.130409 4.099862 6.225917 6.812404 4.910911 4.930226 6.289212 8.519269 4.449160 4.760564 2.545848 3.049780 5.124019 5.388060 2.568522 3.097384 6.798903 7.002040 0.000000 2.462735 7.376619 8.018678 3.267297 4.289070 2.865479 5.340834 2.205072 6.734253 1.105076 7.878444 2.147392 3.869401 6.149177 6.604880 4.870203 4.541814 5.947879 8.433275 4.817237 4.454420 3.221968 2.636660 5.545820 5.225008 3.104931 2.530871 7.080023 6.834354 1.767505 0.000000 10.228688 14.520790 15.745370 9.482773 4.282039 5.318566 2.843600 6.713437 2.198014 7.843917 1.106540 9.178593 11.612890 13.595598 14.374662 12.200814 12.502876 13.898257 15.849794 4.468723 4.811450 5.193615 5.510499 2.614787 3.168500 6.838551 7.064502 2.547457 3.108334 7.738455 8.059433 0.000000 11.013912 15.124676 16.454379 10.092356 4.779499 6.098020 3.539832 7.351632 2.204606 8.650752 1.105591 9.899801 12.367380 14.261996 15.102626 12.870307 13.316011 14.693791 16.469974 4.939134 4.934038 6.259758 6.269594 3.818006 3.819956 7.470656 7.452658 2.530802 2.529915 8.749120 8.840218 1.787244 0.000000 10.172419 14.617586 15.723506 9.612302 4.283909 5.315778 2.842470 6.721116 2.198119 7.839073 1.106537 9.211886 11.572097 13.629788 14.335292 12.246536 12.381396 13.784959 15.888721 4.814902 4.474643 5.482258 5.206004 3.161071 2.617325 7.081081 6.853304 3.108364 2.548760 7.917218 7.841720 1.785784 1.787299 0.000000 2.830505 2.836534 4.509174 2.211458 7.569948 6.585437 9.021894 5.093866 10.098846 4.338806 11.517131 2.824385 2.206275 2.185191 3.462472 1.088714 3.479237 3.992495 4.219376 7.421568 7.600573 6.832893 7.003184 9.197502 9.339197 4.874309 5.119642 9.984535 10.119653 4.763109 4.869235 11.688727 12.295504 11.804376 0.000000 2.518004 5.274332 4.694914 4.789386 8.448568 7.012417 9.527052 6.055794 10.936142 4.589639 12.063700 3.928578 2.161423 3.870262 3.403760 3.459672 1.092954 2.188203 5.688471 8.818864 8.567651 7.128476 6.803099 9.616572 9.377585 6.549452 6.233105 11.222930 11.021586 4.736226 4.209197 12.175814 13.042618 11.987815 4.360590 0.000000 4.565797 4.498307 2.847377 6.403878 10.791318 9.407585 11.960217 8.296401 13.327368 6.894825 14.516922 5.904260 3.458865 3.445691 2.178095 3.996091 2.195952 1.092331 4.224946 11.061446 10.854554 9.531950 9.276338 12.059992 11.862224 8.633562 8.385644 13.544938 13.372315 7.054994 6.647825 14.639659 15.470101 14.477705 5.084800 2.545471 0.000000 6.809000 2.118504 2.120007 7.092431 12.446627 11.371400 13.869665 9.928436 14.987709 8.940415 16.389031 7.470307 5.430688 3.113827 3.112429 4.432453 5.444273 4.439679 1.100891 12.296847 12.471576 11.514477 11.678514 13.980619 14.130340 9.737050 9.945943 14.860493 15.005783 9.168636 9.245225 16.517303 17.184637 16.648178 4.894486 6.473204 4.903160 0.000000 6.544377 2.122756 2.124031 6.852739 12.084154 11.070897 13.541298 9.592833 14.609722 8.683626 16.041663 7.213853 5.181471 2.945940 2.944332 4.223131 5.194832 4.229682 1.106300 12.021418 11.952222 11.384573 11.287457 13.793245 13.729352 9.517259 9.414595 14.553608 14.497892 9.119319 8.861878 16.288707 16.806648 16.237943 4.706581 6.211586 4.715920 1.841845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.969963"
                                 y3="0.9677"
                                 z3="-0.076757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.165215"
                                 y3="-1.793907"
                                 z3="-0.105976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.518032"
                                 y3="0.177856"
                                 z3="0.10737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.149797"
                                 y3="-1.23705"
                                 z3="-0.225396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.140482"
                                 y3="-0.444138"
                                 z3="0.197675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.942429"
                                 y3="0.455301"
                                 z3="-0.181096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.511102"
                                 y3="0.214808"
                                 z3="-0.07622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.579308"
                                 y3="-0.226059"
                                 z3="0.068849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.707904"
                                 y3="-0.682595"
                                 z3="0.313495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.393378"
                                 y3="0.696909"
                                 z3="-0.279347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-9.074267"
                                 y3="-0.021037"
                                 z3="0.031751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.049035"
                                 y3="-0.004978"
                                 z3="-0.189899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.373038"
                                 y3="0.696037"
                                 z3="-0.025289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.345235"
                                 y3="-0.639973"
                                 z3="-0.02605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.140797"
                                 y3="0.517781"
                                 z3="0.099529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.950912"
                                 y3="-0.604622"
                                 z3="-0.094054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.155409"
                                 y3="1.867183"
                                 z3="0.099441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.57075"
                                 y3="1.791697"
                                 z3="0.162333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.54477"
                                 y3="-1.309371"
                                 z3="0.163712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.073937"
                                 y3="-1.398497"
                                 z3="-0.36528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.071386"
                                 y3="-0.712763"
                                 z3="1.272615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.022058"
                                 y3="0.7379"
                                 z3="-1.25214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.999864"
                                 y3="1.402153"
                                 z3="0.395966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.58557"
                                 y3="0.475192"
                                 z3="-1.153086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.57716"
                                 y3="1.173456"
                                 z3="0.480239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.505226"
                                 y3="-1.154385"
                                 z3="-0.528262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.505475"
                                 y3="-0.534765"
                                 z3="1.13028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.638627"
                                 y3="-1.641625"
                                 z3="-0.239562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.63456"
                                 y3="-0.939395"
                                 z3="1.390135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.499219"
                                 y3="1.072884"
                                 z3="-1.318536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.370374"
                                 y3="1.594062"
                                 z3="0.365462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.185187"
                                 y3="0.21623"
                                 z3="-1.043344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-9.9125"
                                 y3="-0.681781"
                                 z3="0.320046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-9.180115"
                                 y3="0.925097"
                                 z3="0.595712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.344839"
                                 y3="-1.503816"
                                 z3="-0.191129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.646357"
                                 y3="2.833188"
                                 z3="0.146856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.185548"
                                 y3="2.689952"
                                 z3="0.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.216857"
                                 y3="-1.685718"
                                 z3="-0.622813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.845552"
                                 y3="-1.625815"
                                 z3="1.180223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.15809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7540419 0.0807361 0.0776534</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= 11935 NPrTT= 60490 LenC2= 8815 LenP2D= 27886.</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= 230 RedAO= T EigKep= 4.83D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 207 207 208 208 208 MxSgAt= 39 MxSgA2= 39.</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">-882.940027767097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-882.917238579466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022789187631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.178183053755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260944474289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.163798955610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014384098145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.303141258858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139342303248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.337760615452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034619356594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339115237187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001354621735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339517140184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401902997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339537882518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020742335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645354201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107471683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339644219112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001135090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645833935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001614823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645848849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645884071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645891142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645891630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645891672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-883.339645891660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-883.339645892</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.790508129916e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.652854558829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594551575303e+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=359206447.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180472 IEndB=      180472 NGot=   939524096 MDV=   586480730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480730 LenY=   586427389</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=  26565 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523472 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=359037583.</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= 26565 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.97D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.83D+02 3.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.60D-01 1.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 9.65D-04 3.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D-07 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.23D-11 3.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.59D-15 3.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 548 with 120 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 181.70 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">272.866 -6.840 165.736 5.123 1.445 106.504</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">388.710 -6.803 349.083 11.021 10.361 176.012</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">PT2225S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T19:01:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.82116 -18.81417 -18.81416 -18.76998 -10.03945 -10.02069 -9.97947 -9.97654 -9.97362 -9.92407 -9.91858 -9.91704 -9.91655 -9.89650 -9.89247 -9.88768 -9.88727 -9.88599 -9.87859 -1.03208 -1.01839 -0.94858 -0.94829 -0.79582 -0.73857 -0.71779 -0.70286 -0.69620 -0.67321 -0.63973 -0.61689 -0.58682 -0.57281 -0.55545 -0.52852 -0.51698 -0.51057 -0.47566 -0.47209 -0.46445 -0.44782 -0.43818 -0.42852 -0.41946 -0.41047 -0.40335 -0.39716 -0.38650 -0.37764 -0.37258 -0.36818 -0.36179 -0.35651 -0.33523 -0.33315 -0.32742 -0.32585 -0.32173 -0.31418 -0.31347 -0.31146 -0.29837 -0.29656 -0.28090 -0.28029 -0.27295 -0.26760 -0.26247 -0.23403 -0.22601 -0.18544</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.06252 -0.04364 -0.02130 0.02147 0.04704 0.05490 0.07585 0.08121 0.08910 0.09387 0.10028 0.10159 0.11001 0.11466 0.13235 0.13636 0.13922 0.14450 0.14924 0.15517 0.15970 0.16434 0.16774 0.17335 0.17644 0.17834 0.18020 0.18499 0.19017 0.19512 0.19856 0.20512 0.21086 0.21773 0.22664 0.23000 0.23871 0.24093 0.24256 0.24426 0.24693 0.25872 0.26145 0.27324 0.27953 0.28040 0.28811 0.29195 0.30363 0.30619 0.30939 0.31333 0.32275 0.33051 0.33841 0.34608 0.35071 0.35726 0.36644 0.36730 0.36938 0.37996 0.38194 0.38900 0.40004 0.40541 0.40875 0.42182 0.42576 0.43310 0.44446 0.44614 0.45225 0.48203 0.48626 0.48966 0.49938 0.50268 0.50602 0.51452 0.52420 0.53068 0.56099 0.60111 0.60490 0.61237 0.63207 0.64336 0.69430 0.72144 0.72971 0.74597 0.74880 0.76265 0.79791 0.80801 0.81965 0.83223 0.83686 0.84791 0.87845 0.89517 0.90086 0.91839 0.94161 0.94978 0.95383 0.96381 0.97534 0.98505 1.00435 1.00852 1.01080 1.02552 1.03492 1.06833 1.07068 1.08516 1.09319 1.10233 1.11741 1.13969 1.15466 1.16207 1.16786 1.17745 1.18459 1.20398 1.20915 1.23559 1.24009 1.29071 1.36642 1.41697 1.44218 1.52140 1.65452 1.69930 1.74685 1.78121 22.25284 22.40146 22.45378 22.50257 22.51664 22.55888 22.56699 22.60569 22.61039 22.63953 22.66437 22.67689 22.68657 22.69462 22.76047 41.49714 41.52258 41.53801 41.55017</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O 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="39">-0.289984 -0.262759 -0.263173 -0.222286 -0.371176 -0.367210 -0.351687 -0.374236 -0.355895 -0.523078 -0.695803 0.209746 0.387684 0.226963 0.164816 -0.422520 -0.402835 -0.300948 -0.202763 0.192907 0.191349 0.189709 0.191478 0.187690 0.187192 0.227188 0.209543 0.195910 0.195425 0.244945 0.252593 0.209771 0.216075 0.209468 0.324912 0.260401 0.254894 0.241959 0.233738</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.289984 -0.262759 -0.263173 -0.222286 0.013080 0.013977 0.023194 0.062495 0.035440 -0.025540 -0.060490 0.209746 0.387684 0.226963 0.164816 -0.097608 -0.142434 -0.046054 0.272934</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">-1.06419218e-01 5.74406003e-01 1.49382421e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72865922e+02 -6.83952976e+00 1.65736180e+02 5.12323127e+00 1.44490451e+00 1.06504248e+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">-17.8301 -6.9528 -0.0015 -0.0012 0.0002 2.8350 6.3421 11.7147 25.3402</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">-14.8200 11.2313 25.0993 37.3690 50.2262 67.7603 74.2134 81.4352 99.0142 129.6887 135.1735 157.6008 170.0186 181.8807 226.9419 228.3529 261.3690 298.9286 334.3620 346.8857 410.5165 424.6014 427.4825 456.5510 509.1041 550.5452 592.4143 599.9142 675.3794 694.2119 712.4844 721.9829 727.4372 730.8527 758.9927 782.5242 809.2178 822.6401 835.7269 865.4043 888.6351 896.8301 905.6869 916.4721 928.0922 974.6807 992.1900 999.9387 1030.4457 1048.6959 1057.7527 1069.7360 1077.3892 1081.7235 1090.3072 1114.5892 1117.1246 1126.1664 1126.5325 1139.7957 1188.3052 1221.5291 1228.4444 1252.8385 1257.5295 1263.5087 1270.9072 1280.2537 1291.1103 1292.1069 1312.2573 1343.8089 1354.6089 1361.2658 1363.4481 1386.5133 1391.2875 1438.6127 1438.8749 1461.4159 1462.4985 1462.7864 1468.6772 1475.5907 1475.9732 1483.2931 1484.3018 1488.2557 1605.9028 1630.7294 1648.4132 2950.0013 2950.7689 2958.9876 2967.9146 2971.0163 2975.4388 2985.3609 2990.5009 2995.7482 3001.1293 3014.6003 3033.1003 3042.4737 3065.4733 3067.5810 3070.8001 3106.7123 3170.9252 3190.5173 3224.8964</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">1.9283 5.1055 4.3797 6.4632 3.8008 1.9411 2.0718 3.5521 3.7697 1.9281 2.1598 5.1464 4.4409 7.0129 1.1226 6.6427 4.2128 8.7654 3.9461 7.0879 3.7141 3.3273 4.2480 3.5179 4.1596 3.6771 5.1617 5.2421 8.9389 5.9596 4.9494 1.0774 1.3891 3.1520 1.2021 6.2711 1.4011 1.2807 8.0712 7.8470 1.8865 1.3694 1.2831 4.8919 1.3358 5.5682 1.1871 4.3105 3.0910 3.0580 3.1668 1.4901 2.1132 2.4406 2.4535 1.7971 1.9339 1.6568 1.2264 1.7577 1.6963 1.3237 1.3670 1.8936 2.5316 1.3017 1.2947 1.0422 1.1247 1.1015 1.4033 1.5245 1.6661 1.6548 1.3019 1.2168 5.5512 4.4378 1.0851 2.5099 1.1009 1.0738 1.0746 1.0703 1.0478 1.0835 1.2160 1.0925 8.0144 8.9355 10.1462 1.0590 1.0587 1.0592 1.0587 1.0365 1.0656 1.0963 1.0646 1.0967 1.0602 1.1027 1.1028 1.0978 1.1003 1.1007 1.0993 1.1112 1.0890 1.0973 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0004 0.0016 0.0053 0.0056 0.0053 0.0067 0.0139 0.0218 0.0191 0.0233 0.0753 0.0756 0.1367 0.0341 0.2041 0.1696 0.4615 0.2599 0.5025 0.3688 0.3534 0.4574 0.4320 0.6352 0.6567 1.0673 1.1116 2.4023 1.6922 1.4803 0.3309 0.4331 0.9920 0.4080 2.2625 0.5406 0.5106 3.3214 3.4625 0.8777 0.6489 0.6201 2.4209 0.6779 3.1167 0.6885 2.5394 1.9337 1.9815 2.0876 1.0046 1.4452 1.6826 1.7184 1.3154 1.4220 1.2380 0.9170 1.3454 1.4113 1.1637 1.2154 1.7512 2.3588 1.2244 1.2321 1.0065 1.1046 1.0835 1.4238 1.6220 1.8013 1.8067 1.4260 1.3782 6.3309 5.4114 1.3236 3.1584 1.3874 1.3537 1.3657 1.3730 1.3448 1.4045 1.5784 1.4257 12.1775 14.0001 16.2437 5.4296 5.4312 5.4639 5.4945 5.3903 5.5586 5.7567 5.6096 5.7991 5.6262 5.9041 5.9777 5.9874 6.0920 6.1027 6.1074 6.3189 6.4513 6.5814 6.7022</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0404 0.2699 0.6849 0.7867 1.6618 7.6256 5.9358 2.3543 0.5934 0.0762 0.0386 0.0395 4.0940 2.7273 0.0005 0.5259 0.7672 3.0370 7.1460 1.8716 8.7875 5.3393 2.7773 1.8139 2.9137 2.2225 3.9559 2.8839 0.1715 2.1267 1.1400 16.4333 0.6689 0.3108 5.4899 18.4496 50.9178 0.3515 38.9982 10.8614 5.4139 43.4251 1.8818 16.5970 0.3031 166.8452 0.6298 22.2488 51.1979 20.3397 5.2563 6.1103 125.5886 0.2213 247.5992 130.3246 166.5221 137.5252 24.5905 24.1355 1.5641 28.9265 14.0308 81.8340 32.4417 6.6427 20.4545 1.1968 0.4776 0.2687 26.2150 19.3068 0.9398 8.7132 1.8159 11.7391 5.2178 12.1479 22.8106 313.1267 10.5045 4.0271 0.2717 3.1260 10.6884 4.5099 22.9631 27.0487 9.9713 2.7479 172.5612 1.2147 3.9552 23.8726 109.4441 38.1054 3.9224 1.6321 37.5861 4.6415 128.0561 1.0343 52.4874 31.6662 28.2914 127.0253 54.4544 31.2835 3.4040 2.2334 14.3629</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 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>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="4.925077"
                        y3="-1.758097"
                        z3="0.530436"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.269351"
                        y3="0.172857"
                        z3="0.053131"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.09224"
                        y3="-1.299838"
                        z3="0.221738"/>
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                        id="a5"
                        x3="-5.386736"
                        y3="-0.434459"
                        z3="0.340815"/>
                  <atom elementType="C"
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                        x3="-4.191389"
                        y3="0.285156"
                        z3="-0.32333"/>
                  <atom elementType="C"
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                        x3="-6.759322"
                        y3="0.083483"
                        z3="-0.144543"/>
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                        x3="-2.826151"
                        y3="-0.26211"
                        z3="0.147252"/>
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                        x3="-7.953454"
                        y3="-0.630447"
                        z3="0.529178"/>
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                        x3="-1.643099"
                        y3="0.490065"
                        z3="-0.496301"/>
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                        z3="0.035556"/>
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                        x3="-0.296152"
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                        y3="0.594313"
                        z3="-0.253839"/>
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                        z3="-0.072603"/>
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                        y3="-0.647781"
                        z3="0.129998"/>
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                        id="a17"
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                        z3="-0.452822"/>
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                        y3="0.18133"
                        z3="-1.426264"/>
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                        id="a23"
                        x3="-4.254112"
                        y3="1.372522"
                        z3="-0.107627"/>
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                        id="a24"
                        x3="-6.832136"
                        y3="-0.04318"
                        z3="-1.245288"/>
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                        id="a25"
                        x3="-6.830664"
                        y3="1.17479"
                        z3="0.047747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.746806"
                        y3="-1.338909"
                        z3="-0.093637"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.753738"
                        y3="-0.186131"
                        z3="1.250144"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-7.878901"
                        y3="-1.720926"
                        z3="0.340216"/>
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                        id="a29"
                        x3="-7.881778"
                        y3="-0.500502"
                        z3="1.628476"/>
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                        id="a30"
                        x3="-1.747849"
                        y3="0.48475"
                        z3="-1.601503"/>
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                        id="a31"
                        x3="-1.625353"
                        y3="1.554474"
                        z3="-0.199804"/>
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                        id="a32"
                        x3="-9.43095"
                        y3="-0.260662"
                        z3="-1.055603"/>
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                        id="a33"
                        x3="-10.158045"
                        y3="-0.637724"
                        z3="0.532918"/>
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                        id="a34"
                        x3="-9.432873"
                        y3="0.96922"
                        z3="0.23916"/>
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                        id="a35"
                        x3="2.103772"
                        y3="-1.528239"
                        z3="0.347882"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.38686"
                        y3="2.661313"
                        z3="-0.827815"/>
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                        id="a37"
                        x3="4.926334"
                        y3="2.575484"
                        z3="-0.675733"/>
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                        id="a38"
                        x3="6.977557"
                        y3="-1.824894"
                        z3="0.009932"/>
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                        id="a39"
                        x3="6.601479"
                        y3="-1.149586"
                        z3="1.681733"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.15809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O4/c1-2-3-4-5-6-7-15(16)19-12-8-9-13-14(10-12)18-11-17-13/h8-10H,2-7,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,5,6,8,10,17,18,16,19,13,15,14,12,4,3,2,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:39OOOO1CCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s1s4s10;s1;s2;s3s14;s13s14;s13;s15s17;s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
