<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208306</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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="-2.6764"
                        y3="0.82999"
                        z3="-0.36196"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.64627"
                        y3="1.57039"
                        z3="0.3995"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.29164"
                        y3="0.13988"
                        z3="-1.24719"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.70913"
                        y3="-0.30981"
                        z3="0.98955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.62849"
                        y3="-0.95543"
                        z3="0.05338"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.54883"
                        y3="-0.51338"
                        z3="-0.90228"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.57389"
                        y3="-0.71544"
                        z3="1.15203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39233"
                        y3="0.40765"
                        z3="0.06025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.08373"
                        y3="-1.04816"
                        z3="1.44931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50967"
                        y3="-1.69828"
                        z3="-0.96293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.10159"
                        y3="-1.8246"
                        z3="0.2420"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.71518"
                        y3="0.1557"
                        z3="0.0667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26631"
                        y3="-2.27225"
                        z3="-0.37243"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70589"
                        y3="1.58945"
                        z3="-1.59047"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.22939"
                        y3="2.39503"
                        z3="1.43273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.88528"
                        y3="1.37578"
                        z3="-1.68147"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.64653"
                        y3="0.67988"
                        z3="1.44667"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.21642"
                        y3="-0.08748"
                        z3="-1.85114"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.18636"
                        y3="-0.46848"
                        z3="2.02035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35102"
                        y3="-0.33997"
                        z3="2.17123"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02392"
                        y3="-2.04968"
                        z3="1.89092"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.62563"
                        y3="-2.28754"
                        z3="-1.84936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.82464"
                        y3="-2.53868"
                        z3="0.57839"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.35107"
                        y3="1.16562"
                        z3="0.34157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.56184"
                        y3="-3.1077"
                        z3="-0.35458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.68091"
                        y3="-2.18958"
                        z3="-1.38743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.11067"
                        y3="-2.51869"
                        z3="0.28872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.72937"
                        y3="1.9791"
                        z3="-1.6102"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.52408"
                        y3="0.91707"
                        z3="-2.43394"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.97026"
                        y3="2.39894"
                        z3="-1.55726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.2956"
                        y3="2.5557"
                        z3="1.23643"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.66597"
                        y3="3.32967"
                        z3="1.35179"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.07347"
                        y3="1.91623"
                        z3="2.40326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.15901"
                        y3="2.19237"
                        z3="-1.6376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.16567"
                        y3="1.15858"
                        z3="-2.71936"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.7746"
                        y3="1.59598"
                        z3="-1.0799"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.27531"
                        y3="0.11362"
                        z3="2.14458"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.1287"
                        y3="1.49381"
                        z3="1.96089"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.24299"
                        y3="1.0513"
                        z3="0.60513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24258.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=000208306.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000208306</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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 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 4 5 5 5 5 6 6 6 7 7 7 7 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 14 8 15 12 16 12 17 6 9 12 13 8 10 18 8 9 11 19 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4161 1.4446 1.4226 1.4449 1.4349 1.4382 1.434 1.4378 1.5795 1.5699 1.5542 1.5239 1.5768 1.5267 1.0919 1.5768 1.5555 1.5287 1.0909 1.1008 1.0998 1.3484 1.0707 1.0705 1.1082 1.093 1.0995 1.1004 1.0953 1.0939 1.0943 1.096 1.0943 1.0934 1.0937 1.0968 1.096 1.0969 1.0932 1.0963</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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 12 12 6 6 6 9 9 12 5 5 5 8 8 10 8 8 8 9 9 11 1 1 1 2 2 6 5 5 5 7 7 20 6 6 11 7 7 10 3 3 3 4 4 5 5 5 5 25 25 26 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 15 16 17 9 12 13 12 13 13 8 10 18 10 18 18 9 11 19 11 19 19 2 6 7 6 7 7 7 20 21 20 21 21 11 22 22 10 23 23 4 5 24 5 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">115.3942 115.1748 115.6488 115.6629 102.4961 109.0425 112.6288 110.5981 112.787 109.1186 101.1206 106.0178 114.081 98.101 117.7423 117.3744 100.042 98.2992 117.0348 106.8139 115.7309 116.378 107.6301 118.507 108.3277 110.0268 118.5178 93.9122 104.5984 111.4679 111.4953 111.4733 111.4247 106.4908 108.2689 121.8817 129.8444 108.2078 122.0124 129.7784 107.8936 105.3766 111.6638 104.9559 111.3437 115.0818 112.7181 110.5363 110.2928 108.3963 108.2756 106.3885 102.7924 109.2202 110.4482 111.1046 111.4401 111.4911 110.378 103.1072 109.103 111.2492 111.2179 111.484 110.817 102.7726 109.9884 110.828 111.5181 110.5934 102.749 110.6848 110.1127 110.8934 110.5748 111.5032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">14 14 14 8 8 8 15 15 15 8 8 8 16 16 16 12 12 12 17 17 17 12 12 12 9 9 9 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 12 12 12 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 6 6 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">8 8 8 14 14 14 8 8 8 15 15 15 12 12 12 16 16 16 12 12 12 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">2 6 7 28 29 30 1 6 7 31 32 33 4 5 24 34 35 36 3 5 24 37 38 39 8 10 18 8 10 18 8 10 18 7 20 21 7 20 21 7 20 21 3 4 24 3 4 24 3 4 24 25 26 27 25 26 27 25 26 27 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 1 2 6 1 2 6 1 2 6 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 7 23 7 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">66.299 -59.2581 -164.429 -168.6659 73.2874 -49.6733 58.4115 -171.1333 -64.8312 -46.7565 -165.6676 75.7387 -93.6216 154.6596 29.047 -56.4597 -174.8996 67.3103 83.5553 -164.4416 -39.3092 178.547 60.1052 -63.6413 34.1572 -67.7218 161.5644 -83.0818 175.0392 44.3255 155.6355 53.7564 -76.9573 2.2052 -118.3858 122.7525 118.3284 -2.2626 -121.1243 -119.1646 120.2443 1.3826 -68.2323 177.9835 55.2337 179.7894 66.0053 -56.7446 55.165 -58.6191 178.631 -61.5789 59.9004 177.2715 53.8494 175.3287 -67.3002 177.1817 -61.339 56.0321 -169.4444 66.167 -56.1277 -61.2628 174.3485 52.0539 65.58 -58.8087 178.8967 69.0615 -110.2036 -35.0348 145.7002 -162.1326 18.6023 178.9425 -58.1625 57.1667 70.116 -166.989 -51.6598 -55.2297 67.6652 -177.0056 -37.6992 82.8882 -158.2935 64.2267 -175.1859 -56.3676 -164.4085 -43.821 74.9973 33.8 -145.8022 -69.3891 111.0087 159.6077 -19.9945 0.7809 -179.658 179.9681 -0.4708</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</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= 10731 NPrTT= 53724 LenC2= 10144 LenP2D= 33444.</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= 214 RedAO= T EigKep= 1.12D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 229</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">0.00247 0.00289 0.00392 0.00465 0.00739 0.00915 0.01031 0.01102 0.01124 0.01405 0.01483 0.01500 0.01607 0.02393 0.02613 0.02896 0.03443 0.04333 0.04500 0.04733 0.04898 0.05155 0.05401 0.05612 0.05779 0.05817 0.06138 0.06551 0.06956 0.07134 0.07697 0.08365 0.09051 0.09489 0.09780 0.09831 0.09960 0.10011 0.10037 0.10056 0.10573 0.10579 0.10591 0.10605 0.11655 0.12042 0.14178 0.15277 0.15774 0.15925 0.15941 0.15972 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16021 0.16050 0.16083 0.16221 0.16584 0.17093 0.17481 0.19979 0.20767 0.21354 0.22682 0.23326 0.24765 0.25085 0.25167 0.25662 0.26097 0.26877 0.28011 0.29588 0.30274 0.30483 0.33441 0.33634 0.33688 0.33736 0.33792 0.34032 0.34063 0.34125 0.34158 0.34210 0.34280 0.34322 0.34347 0.34377 0.34404 0.34431 0.34570 0.34626 0.34666 0.34730 0.37160 0.37293 0.38952 0.39217 0.39731 0.39957 0.40692 0.41478 0.42714 0.46665 0.49492</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.28526155D-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">0.00116367 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000108 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">2.74247 2.77366 2.76251 2.78346 2.78682 2.77372 2.74993 2.76593 3.01944 2.98829 2.93168 2.92683 2.97934 2.89416 2.07635 2.96342 2.97620 2.89367 2.07888 2.08735 2.08358 2.57851 2.06402 2.06471 2.09394 2.08289 2.08725 2.08372 2.08129 2.09354 2.09259 2.08724 2.08123 2.09359 2.09513 2.08278 2.09660 2.08130 2.10155 2.09114 1.99182 1.98799 1.98778 1.97751 1.76980 1.93993 1.95408 1.94425 1.97153 1.88405 1.78647 1.85319 1.97484 1.71971 2.05206 2.04222 1.75109 1.72483 2.03311 1.87831 2.01100 2.02594 1.89724 2.05639 1.90787 1.92664 2.03857 1.63219 1.82186 1.93350 1.94707 1.93619 1.94435 1.88161 1.87602 2.17772 2.22694 1.88010 2.17407 2.22833 1.93011 1.90909 1.89799 1.86392 1.91687 1.94600 1.93663 1.92877 1.91121 1.90451 1.89858 1.88310 1.84598 1.93191 1.94218 1.90926 1.91856 1.91476 1.93131 1.84540 1.93789 1.92566 1.91142 1.91137 1.94617 1.84719 1.95501 1.91323 1.89731 1.90399 1.85256 1.94192 1.93592 1.91061 1.91311 1.90889 1.23919 -0.96832 -2.80053 -2.94935 1.26757 -0.86648 1.03953 -2.96327 -1.12833 -0.88578 -2.97095 1.24064 -1.98833 2.24679 0.11781 -0.99660 -3.07596 1.13419 1.10371 -3.10381 -0.99113 3.02443 0.94728 -1.18188 0.57679 -1.21758 2.80245 -1.49134 2.99748 0.73432 2.68324 0.88888 -1.37428 0.06272 -2.02233 2.16454 2.12774 0.04269 -2.05362 -2.03140 2.16674 0.07042 -1.06659 3.12732 1.03329 -3.02638 1.16753 -0.92650 1.08275 -1.00653 -3.10056 -1.03709 1.07800 -3.13314 0.94777 3.06286 -1.14828 3.10540 -1.06270 1.00934 -2.96880 1.12120 -0.97873 -1.07088 3.01913 0.91920 1.13897 -1.05421 3.12904 1.22881 -1.84156 -0.61419 2.59862 -2.83081 0.38199 3.11865 -1.00209 1.00447 1.20129 -2.91945 -0.91289 -0.98139 1.18105 -3.09558 -0.68253 1.40070 -2.78617 1.11164 -3.08832 -0.99200 -2.88069 -0.79746 1.29886 0.59905 -2.57982 -1.21382 1.89050 2.78675 -0.39211 0.01196 -3.09086 3.07972 -0.02310</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">-0.00025 -0.00003 -0.00004 -0.00003 0.00001 -0.00006 -0.00022 -0.00008 0.00021 -0.00012 0.00017 -0.00016 0.00003 -0.00002 -0.00001 0.00007 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00005 0.00013 0.00008 0.00003 0.00016 -0.00003 -0.00013 0.00002 -0.00003 0.00008 0.00008 0.00014 0.00004 -0.00011 -0.00017 0.00002 0.00008 0.00008 -0.00012 0.00000 0.00004 -0.00001 0.00000 0.00010 -0.00002 -0.00012 -0.00003 0.00006 -0.00002 0.00006 0.00004 0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00010 0.00010 0.00002 -0.00013 0.00011 0.00001 -0.00008 -0.00004 0.00021 0.00004 -0.00013 0.00007 0.00010 0.00005 -0.00007 -0.00005 -0.00010 0.00000 -0.00004 0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00008 -0.00003 -0.00004 0.00006 -0.00004 0.00007 0.00007 -0.00005 -0.00022 0.00032 -0.00016 0.00040 0.00036 0.00047 0.00032 0.00033 0.00029 -0.00022 -0.00018 -0.00020 -0.00062 -0.00060 -0.00061 0.00062 0.00041 0.00065 0.00054 0.00056 0.00058 -0.00122 -0.00119 -0.00120 -0.00156 -0.00137 -0.00116 -0.00023 -0.00011 -0.00017 -0.00012 0.00000 -0.00006 -0.00015 -0.00002 -0.00008 0.00020 0.00017 0.00020 0.00002 -0.00002 0.00001 0.00016 0.00012 0.00015 -0.00136 -0.00145 -0.00155 -0.00123 -0.00131 -0.00141 -0.00137 -0.00145 -0.00155 0.00010 0.00012 0.00009 0.00012 0.00015 0.00011 0.00020 0.00022 0.00019 0.00040 0.00029 0.00024 0.00042 0.00032 0.00027 0.00041 0.00031 0.00026 -0.00020 -0.00005 -0.00030 -0.00016 -0.00025 -0.00011 -0.00018 -0.00009 -0.00012 -0.00022 -0.00013 -0.00015 -0.00013 -0.00004 -0.00007 -0.00009 -0.00002 -0.00013 -0.00019 -0.00011 -0.00022 -0.00015 -0.00007 -0.00018 -0.00006 0.00004 -0.00011 -0.00002 -0.00014 -0.00005 0.00022 0.00013 0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">2.74222 2.77364 2.76247 2.78343 2.78683 2.77366 2.74971 2.76585 3.01965 2.98817 2.93185 2.92667 2.97937 2.89414 2.07634 2.96349 2.97622 2.89364 2.07888 2.08738 2.08358 2.57851 2.06402 2.06472 2.09391 2.08290 2.08727 2.08373 2.08130 2.09353 2.09259 2.08724 2.08124 2.09358 2.09515 2.08279 2.09660 2.08129 2.10163 2.09109 1.99195 1.98806 1.98781 1.97767 1.76977 1.93980 1.95410 1.94422 1.97162 1.88413 1.78661 1.85323 1.97473 1.71954 2.05208 2.04230 1.75117 1.72471 2.03311 1.87836 2.01100 2.02594 1.89735 2.05637 1.90775 1.92661 2.03863 1.63217 1.82192 1.93354 1.94708 1.93617 1.94432 1.88156 1.87601 2.17761 2.22704 1.88012 2.17395 2.22843 1.93012 1.90902 1.89795 1.86413 1.91691 1.94587 1.93670 1.92887 1.91126 1.90443 1.89853 1.88300 1.84598 1.93187 1.94219 1.90928 1.91852 1.91481 1.93134 1.84538 1.93792 1.92564 1.91140 1.91137 1.94614 1.84727 1.95498 1.91319 1.89737 1.90395 1.85263 1.94199 1.93586 1.91039 1.91342 1.90872 1.23959 -0.96796 -2.80006 -2.94903 1.26789 -0.86619 1.03931 -2.96345 -1.12852 -0.88640 -2.97155 1.24003 -1.98770 2.24720 0.11845 -0.99605 -3.07540 1.13477 1.10249 -3.10500 -0.99233 3.02287 0.94591 -1.18304 0.57655 -1.21769 2.80228 -1.49146 2.99748 0.73426 2.68310 0.88885 -1.37437 0.06292 -2.02216 2.16474 2.12776 0.04268 -2.05361 -2.03124 2.16686 0.07057 -1.06795 3.12588 1.03174 -3.02760 1.16622 -0.92792 1.08138 -1.00798 -3.10211 -1.03699 1.07812 -3.13305 0.94790 3.06301 -1.14817 3.10560 -1.06248 1.00953 -2.96840 1.12150 -0.97849 -1.07045 3.01945 0.91947 1.13938 -1.05390 3.12930 1.22862 -1.84162 -0.61449 2.59846 -2.83106 0.38189 3.11847 -1.00218 1.00435 1.20108 -2.91957 -0.91305 -0.98152 1.18101 -3.09565 -0.68263 1.40068 -2.78630 1.11145 -3.08843 -0.99222 -2.88084 -0.79753 1.29868 0.59899 -2.57978 -1.21393 1.89049 2.78661 -0.39216 0.01217 -3.09073 3.07978 -0.02313</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">0.000089 0.000013 0.005547 0.001164</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">-1.639050e-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 4 5 5 5 5 6 6 6 7 7 7 7 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">8 14 8 15 12 16 12 17 6 9 12 13 8 10 18 8 9 11 19 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4513 1.4678 1.4619 1.4729 1.4747 1.4678 1.4552 1.4637 1.5978 1.5813 1.5514 1.5488 1.5766 1.5315 1.0988 1.5682 1.5749 1.5313 1.1001 1.1046 1.1026 1.3645 1.0922 1.0926 1.1081 1.1022 1.1045 1.1027 1.1014 1.1079 1.1074 1.1045 1.1013 1.1079 1.1087 1.1022 1.1095 1.1014 1.1121 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 8 12 12 6 6 6 9 9 12 5 5 5 8 8 10 8 8 8 9 9 11 1 1 1 2 2 6 5 5 5 7 7 20 6 6 11 7 7 10 3 3 3 4 4 5 5 5 5 25 25 26 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 15 16 17 9 12 13 12 13 13 8 10 18 10 18 18 9 11 19 11 19 19 2 6 7 6 7 7 7 20 21 20 21 21 11 22 22 10 23 23 4 5 24 5 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">114.1228 113.9032 113.8913 113.3028 101.4022 111.1499 111.9605 111.3973 112.9605 107.948 102.3572 106.1802 113.1501 98.5321 117.5745 117.0105 100.3301 98.8256 116.4887 107.6195 115.2221 116.078 108.7041 117.8225 109.3127 110.3883 116.8013 93.5176 104.3849 110.7815 111.559 110.9356 111.4033 107.8085 107.4882 124.774 127.5941 107.7216 124.5652 127.6738 110.5874 109.3829 108.7468 106.7949 109.8284 111.4978 110.9608 110.5103 109.5043 109.1202 108.7807 107.8936 105.7669 110.6905 111.2788 109.3928 109.9252 109.7078 110.6557 105.7336 111.0331 110.3319 109.5163 109.5132 111.5075 105.8362 112.014 109.6201 108.7077 109.0905 106.144 111.2639 110.9198 109.4699 109.6129 109.3712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">14 14 14 8 8 8 15 15 15 8 8 8 16 16 16 12 12 12 17 17 17 12 12 12 9 9 9 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 9 9 9 12 12 12 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 6 6 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 8 14 14 14 8 8 8 15 15 15 12 12 12 16 16 16 12 12 12 17 17 17 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">2 6 7 28 29 30 1 6 7 31 32 33 4 5 24 34 35 36 3 5 24 37 38 39 8 10 18 8 10 18 8 10 18 7 20 21 7 20 21 7 20 21 3 4 24 3 4 24 3 4 24 25 26 27 25 26 27 25 26 27 1 2 7 1 2 7 1 2 7 11 22 11 22 11 22 1 2 6 1 2 6 1 2 6 5 20 21 5 20 21 5 20 21 10 23 10 23 10 23 7 23 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">71.0005 -55.4804 -160.4588 -168.9852 72.6262 -49.6456 59.5609 -169.7827 -64.6483 -50.7513 -170.2227 71.0836 -113.9226 128.7318 6.7497 -57.1007 -176.2396 64.9846 63.2381 -177.8353 -56.7878 173.2871 54.2751 -67.7165 33.0476 -69.762 160.5686 -85.4474 171.743 42.0736 153.7384 50.9288 -78.7406 3.5938 -115.8707 124.0191 121.9106 2.4462 -117.664 -116.3907 124.1449 4.0347 -61.111 179.1823 59.2031 -173.3987 66.8946 -53.0846 62.0369 -57.6697 -177.649 -59.4208 61.7647 -179.516 54.3034 175.4889 -65.7918 177.9263 -60.8882 57.8311 -170.0999 64.2401 -56.0771 -61.3566 172.9834 52.6662 65.258 -60.402 179.2808 70.4059 -105.5138 -35.1902 148.89 -162.1937 21.8865 178.6857 -57.4153 57.5518 68.829 -167.272 -52.3049 -56.2296 67.6694 -177.3635 -39.1064 80.254 -159.6358 63.692 -176.9477 -56.8374 -165.0512 -45.6908 74.4194 34.3228 -147.8126 -69.5467 108.3179 159.6689 -22.4664 0.6851 -177.0933 176.4549</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.676396"
                                 y3="0.829994"
                                 z3="-0.361962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.646269"
                                 y3="1.570387"
                                 z3="0.399504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.291642"
                                 y3="0.139884"
                                 z3="-1.247193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.709133"
                                 y3="-0.309806"
                                 z3="0.98955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.628494"
                                 y3="-0.955425"
                                 z3="0.053377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.548833"
                                 y3="-0.513381"
                                 z3="-0.902281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.573892"
                                 y3="-0.715439"
                                 z3="1.152034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.39233"
                                 y3="0.407645"
                                 z3="0.060248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.083726"
                                 y3="-1.048164"
                                 z3="1.449314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.509671"
                                 y3="-1.698279"
                                 z3="-0.962928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.101585"
                                 y3="-1.824597"
                                 z3="0.242001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.715183"
                                 y3="0.155697"
                                 z3="0.066703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.266307"
                                 y3="-2.272251"
                                 z3="-0.372429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.705888"
                                 y3="1.589446"
                                 z3="-1.590465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.229394"
                                 y3="2.395032"
                                 z3="1.432733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.885283"
                                 y3="1.375782"
                                 z3="-1.68147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.646532"
                                 y3="0.679884"
                                 z3="1.446671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.216423"
                                 y3="-0.087484"
                                 z3="-1.851136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.186361"
                                 y3="-0.468477"
                                 z3="2.020349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.351016"
                                 y3="-0.339966"
                                 z3="2.171233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.023924"
                                 y3="-2.049679"
                                 z3="1.890924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.625629"
                                 y3="-2.287535"
                                 z3="-1.849359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.824641"
                                 y3="-2.538678"
                                 z3="0.578393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.351074"
                                 y3="1.165621"
                                 z3="0.341565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.561837"
                                 y3="-3.1077"
                                 z3="-0.354581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.680911"
                                 y3="-2.189583"
                                 z3="-1.387433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.110668"
                                 y3="-2.518692"
                                 z3="0.28872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.729365"
                                 y3="1.979096"
                                 z3="-1.6102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.52408"
                                 y3="0.917069"
                                 z3="-2.43394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.970263"
                                 y3="2.398941"
                                 z3="-1.557259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.295602"
                                 y3="2.555701"
                                 z3="1.236431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.665967"
                                 y3="3.329671"
                                 z3="1.351789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.073474"
                                 y3="1.916233"
                                 z3="2.403255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.159007"
                                 y3="2.192367"
                                 z3="-1.637598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.165673"
                                 y3="1.158584"
                                 z3="-2.719357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.7746"
                                 y3="1.595978"
                                 z3="-1.079902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.275311"
                                 y3="0.113618"
                                 z3="2.144577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.128699"
                                 y3="1.493809"
                                 z3="1.960892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.242994"
                                 y3="1.051298"
                                 z3="0.605127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.291163 0.000000 5.093259 3.659135 0.000000 5.668302 3.891273 2.319383 0.000000 3.779223 2.850360 2.378496 2.371139 0.000000 2.573543 2.458908 2.934965 3.772905 1.579489 0.000000 2.428181 2.579106 4.629279 4.305258 2.472882 2.304731 0.000000 1.416145 1.422558 3.918258 4.266185 2.437568 1.576781 1.576794 0.000000 3.678333 2.876693 3.784836 2.925170 1.569872 2.456077 1.555531 2.400277 0.000000 2.848609 3.644978 4.231977 4.851632 2.481221 1.526719 2.333059 2.344264 2.876609 0.000000 2.782451 3.697116 5.037591 5.098669 2.871301 2.332318 1.528676 2.349251 2.476330 1.348396 0.000000 4.463675 2.772825 1.434879 1.433972 1.554240 2.551933 3.571391 3.117717 2.568456 3.859670 4.303488 0.000000 5.016866 4.361157 2.763136 2.790685 1.523859 2.582460 3.579718 3.799658 2.576767 2.895546 3.452624 2.507839 0.000000 1.444596 2.863978 5.214822 6.291748 4.505185 3.090043 3.757022 2.418045 4.803434 3.554416 3.921582 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7044648 0.3884534 0.3483109</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.96737 -9.93209 -9.92764 -9.92704 -9.92566 -9.89985 -9.89708 -9.89388 -9.88483 -9.88332 -9.87915 -9.84837 -0.98491 -0.96445 -0.91502 -0.90609 -0.79691 -0.70507 -0.66203 -0.65443 -0.64482 -0.62340 -0.60928 -0.59758 -0.56062 -0.54480 -0.49456 -0.48738 -0.46876 -0.46395 -0.45646 -0.44521 -0.43888 -0.42767 -0.41000 -0.39902 -0.38916 -0.38143 -0.37959 -0.37610 -0.37168 -0.37101 -0.35867 -0.34815 -0.33371 -0.32241 -0.31220 -0.31021 -0.30500 -0.30050 -0.28990 -0.27489 -0.26868 -0.25215 -0.24877 -0.22940 -0.22307 -0.21478 -0.20797 -0.19429 -0.18571</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.01288 0.05947 0.06361 0.07061 0.07865 0.09177 0.09354 0.10519 0.10966 0.11386 0.12372 0.12853 0.13343 0.13861 0.14697 0.14914 0.15442 0.15973 0.16096 0.16501 0.17040 0.17618 0.17720 0.18482 0.18686 0.19038 0.19889 0.20027 0.20538 0.21062 0.21619 0.22657 0.22716 0.22861 0.23303 0.23414 0.24375 0.25423 0.26125 0.26770 0.27635 0.28384 0.28936 0.29517 0.30648 0.31294 0.31876 0.32774 0.32939 0.34446 0.34712 0.34943 0.35218 0.35777 0.37001 0.37999 0.38206 0.39692 0.41055 0.42397 0.43348 0.44332 0.46081 0.47327 0.47503 0.49636 0.50969 0.51243 0.53020 0.54139 0.54919 0.56143 0.57644 0.59723 0.60674 0.63401 0.64764 0.66729 0.69156 0.73326 0.73865 0.75671 0.76643 0.78728 0.82705 0.86611 0.87903 0.88806 0.90905 0.91601 0.92855 0.94546 0.95774 0.97532 0.98291 0.99288 1.01083 1.02260 1.03688 1.05488 1.07608 1.08134 1.08967 1.09488 1.10963 1.11748 1.12581 1.13963 1.14573 1.15780 1.16901 1.17581 1.19003 1.19811 1.20906 1.23012 1.23805 1.26125 1.27646 1.29149 1.31088 1.33081 1.36960 1.38234 1.41393 1.46170 1.57064 1.74006 1.80596 1.85368 1.85465 22.44237 22.51413 22.53615 22.54181 22.55031 22.57986 22.58465 22.63253 22.67275 22.69445 22.70503 22.72853 22.75356 41.56613 41.58766 41.60452 41.63952</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="O"
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                           </atom>
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                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 z3="0.177265">
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                           </atom>
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                                 x3="1.254182"
                                 y3="-2.334361"
                                 z3="-0.269033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.583758"
                                 y3="1.558736"
                                 z3="-1.767877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.277013"
                                 y3="2.413627"
                                 z3="1.506493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.507437"
                                 y3="1.580161"
                                 z3="-1.642939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.929879"
                                 y3="0.465837"
                                 z3="1.312934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.11568"
                                 y3="-0.077668"
                                 z3="-1.803623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.267225"
                                 y3="-0.410888"
                                 z3="1.973893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.279676"
                                 y3="-0.270307"
                                 z3="2.21828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.047274"
                                 y3="-2.007904"
                                 z3="1.984633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.543402"
                                 y3="-2.343505"
                                 z3="-1.845944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.854298"
                                 y3="-2.550702"
                                 z3="0.503816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.449856"
                                 y3="1.066122"
                                 z3="0.502887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.478775"
                                 y3="-3.117652"
                                 z3="-0.278111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.718183"
                                 y3="-2.272999"
                                 z3="-1.269491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.038692"
                                 y3="-2.619783"
                                 z3="0.45134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.576987"
                                 y3="2.004964"
                                 z3="-1.933401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.365879"
                                 y3="0.835231"
                                 z3="-2.578068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.81081"
                                 y3="2.351623"
                                 z3="-1.757445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.317374"
                                 y3="2.646867"
                                 z3="1.218018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.685929"
                                 y3="3.339297"
                                 z3="1.588405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.272598"
                                 y3="1.884395"
                                 z3="2.479781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.519839"
                                 y3="2.083951"
                                 z3="-1.649989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.897359"
                                 y3="1.51569"
                                 z3="-2.671802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.208302"
                                 y3="2.179591"
                                 z3="-1.026168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.528607"
                                 y3="0.035728"
                                 z3="2.131205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.593551"
                                 y3="1.487104"
                                 z3="1.596916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.543925"
                                 y3="0.523853"
                                 z3="0.394181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.367241 0.000000 5.158859 3.710967 0.000000 5.833564 4.028614 2.408662 0.000000 3.843042 2.889481 2.469852 2.414337 0.000000 2.593766 2.495707 3.000541 3.848023 1.597821 0.000000 2.463867 2.581376 4.708447 4.413505 2.493691 2.290898 0.000000 1.451255 1.461856 3.981991 4.397743 2.473238 1.576599 1.568173 0.000000 3.735092 2.867829 3.876190 2.999168 1.581333 2.460218 1.574937 2.413576 0.000000 2.869460 3.693469 4.305641 4.912418 2.502481 1.531524 2.340639 2.355356 2.907144 0.000000 2.807293 3.729146 5.131807 5.180541 2.899294 2.337387 1.531263 2.353886 2.507025 1.364491 0.000000 4.591317 2.887202 1.474722 1.455202 1.551379 2.597802 3.631509 3.215032 2.587942 3.892033 4.351512 0.000000 5.069813 4.425900 2.919719 2.813274 1.548812 2.608215 3.596530 3.837350 2.609651 2.888463 3.454683 2.507281 0.000000 1.467760 2.975558 5.203423 6.421424 4.525033 3.064133 3.784823 2.449810 4.839281 3.516619 3.919349 5.029563 5.668556 0.000000 2.863263 1.472944 5.059830 4.981160 4.125995 3.836104 3.131761 2.459987 3.617285 4.795138 4.481843 4.096812 5.665937 3.627660 0.000000 5.349357 3.768516 1.467791 3.435176 3.616307 3.739448 5.456410 4.393370 4.859497 5.185254 6.021860 2.466279 4.333791 5.092773 4.993562 0.000000 6.843496 4.764367 2.925466 1.463666 3.763746 5.031180 5.664714 5.461103 4.321936 6.245898 6.554434 2.438255 4.183668 7.287887 5.562651 3.464426 0.000000 3.030065 2.870419 2.611135 4.141799 2.267312 1.098755 3.347500 2.301454 3.444437 2.254174 3.321780 2.765821 3.053548 2.961504 4.302571 3.107243 5.135648 0.000000 2.791337 3.013831 5.659896 5.129583 3.495611 3.344814 1.100094 2.282163 2.273155 3.313618 2.244102 4.480389 4.596822 4.240336 3.029334 6.312143 6.293617 4.360024 0.000000 4.148891 2.722538 4.022657 2.744506 2.227148 3.189268 2.223450 2.823432 1.104578 3.908690 3.481571 2.572930 3.375901 5.237757 3.183304 4.826611 3.832172 4.045877 2.562458 0.000000 4.603999 3.964621 4.559337 3.357541 2.235546 3.256203 2.227895 3.391779 1.102582 3.303845 2.739018 3.320923 2.622855 5.765067 4.614197 5.706140 4.731630 4.252220 2.734732 1.783460 0.000000 3.676106 4.671003 4.740623 5.591045 3.264155 2.333807 3.410418 3.366823 3.878294 1.092235 2.207538 4.599467 3.211419 4.039297 5.825814 5.643197 6.915759 2.678470 4.341668 4.913215 4.126057 0.000000 3.567943 4.723515 6.161331 6.061198 3.867418 3.408420 2.331722 3.360229 3.288964 2.208598 1.092598 5.358999 4.186133 4.703324 5.304503 7.100760 7.468550 4.352034 2.661689 4.238087 3.219757 2.698657 0.000000 4.232070 2.137099 2.110204 2.106972 2.212356 2.851544 3.581148 2.937261 2.798260 4.273948 4.585664 1.108066 3.492482 4.655006 3.202939 2.446893 2.677131 3.013162 4.261703 2.469401 3.726473 5.109027 5.622025 0.000000 5.085971 4.908458 3.932773 3.809822 2.198883 2.856284 3.510260 4.024419 2.825609 2.518978 2.961164 3.483665 1.102218 5.785076 6.071462 5.296005 5.223307 3.452835 4.465267 3.791962 2.574544 2.673313 3.470189 4.365423 0.000000 5.455391 4.850576 2.563630 3.203666 2.194898 2.869409 4.405793 4.322784 3.565075 3.253726 4.145423 2.754923 1.104526 5.782497 6.216250 3.950852 4.365976 2.909954 5.465388 4.271373 3.711662 3.312885 4.912160 3.789862 1.797889 0.000000 5.932170 4.993457 3.267719 2.407198 2.180614 3.560815 4.193545 4.604648 2.894753 3.902262 4.250611 2.713163 1.102660 6.614529 6.119026 4.716488 3.720213 4.023497 5.073293 3.425821 2.660195 4.264416 4.893759 3.732999 1.792572 1.784445 0.000000 2.060547 3.829929 6.293472 7.474099 5.568038 4.107873 4.518363 3.347266 5.735651 4.352973 4.597207 6.099857 6.703735 1.101373 4.158095 6.106148 8.322298 4.041639 4.776898 6.106321 6.626686 4.801281 5.216933 5.664457 6.740206 6.839632 7.655790 0.000000 2.128545 3.593583 5.013133 6.474738 4.441258 2.862246 4.072933 2.832397 5.016212 3.113692 3.840051 5.060329 5.336928 1.107854 4.512273 5.017828 7.410325 2.548832 4.720476 5.588035 5.854706 3.364051 4.604466 4.909728 5.385828 5.296511 6.365114 1.802957 0.000000 2.135469 2.629270 4.769020 6.103453 4.545292 3.262126 4.187915 2.667255 4.985809 4.122007 4.598878 4.696038 5.793789 1.107351 3.307881 4.388112 6.777826 2.962609 4.665047 5.201061 6.009881 4.703569 5.498632 4.170558 6.110940 5.837724 6.664253 1.808456 1.811344 0.000000 2.471442 2.130098 5.828270 5.967065 4.800701 4.188120 3.398164 2.670774 4.278176 4.928604 4.556317 4.975070 6.307137 3.189131 1.104522 5.709794 6.617709 4.626107 3.150195 4.031761 5.235260 5.906836 5.273812 4.147553 6.579250 6.832167 6.877552 3.453999 4.206501 3.032682 0.000000 3.771123 2.064533 5.197111 5.152771 4.736452 4.560042 4.147788 3.360125 4.391366 5.694034 5.504570 4.348088 6.277300 4.246973 1.101342 4.871728 5.444110 4.848370 4.088151 3.789245 5.399762 6.695092 6.369478 3.302613 6.821481 6.741305 6.650346 4.747819 5.143158 3.665457 1.810597 0.000000 3.414656 2.137363 5.445503 4.871518 4.162485 4.179644 2.915963 2.832894 3.265617 4.972710 4.403456 4.253292 5.633693 4.457329 1.107879 5.601611 5.517210 4.851361 2.552161 2.668460 4.110545 6.054781 5.106495 3.462577 5.974424 6.347104 5.947002 4.980052 5.279947 4.296749 1.806922 1.804293 0.000000 4.511703 3.043124 2.139357 3.957267 3.638059 3.372917 5.017116 3.744928 4.722625 4.853799 5.636400 2.734890 4.636712 4.138751 4.230183 1.108695 4.147952 2.714981 5.805049 4.695109 5.692942 5.387412 6.726957 2.382383 5.479282 4.378029 5.177829 5.105311 4.185622 3.343115 4.823541 4.114426 4.989241 0.000000 6.015346 4.710901 2.062059 4.269533 4.366871 4.344700 6.293990 5.184769 5.747809 5.669685 6.668594 3.375313 4.826616 5.555320 5.974097 1.102159 4.248107 3.517233 7.208822 5.827088 6.539798 5.941026 7.726685 3.517958 5.748666 4.208456 5.252949 6.534661 5.307870 4.868438 6.603311 5.857889 6.638019 1.806816 0.000000 6.041032 4.144635 2.146196 3.410970 4.214769 4.578895 6.005774 5.027121 5.268579 6.064970 6.763243 2.803232 4.976705 5.872270 5.156277 1.109475 2.988147 4.092494 6.759610 5.010518 6.099082 6.611288 7.840385 2.582625 6.005888 4.701619 5.156065 6.847898 5.940302 5.075022 5.982292 4.831764 5.697129 1.802556 1.801544 0.000000 7.695134 5.632846 3.927767 2.061994 4.471840 5.879296 6.265856 6.280309 4.811486 6.970904 7.161172 3.348981 4.701097 8.252765 6.304752 4.551326 1.101379 6.088114 6.812308 4.260828 5.013641 7.638570 7.990325 3.632057 5.670074 4.979301 4.009159 9.278985 8.387514 7.789299 7.383726 6.196739 6.098611 5.248365 5.283951 4.038361 0.000000 6.618874 4.361719 3.275318 2.135346 4.097614 5.174792 5.659881 5.316705 4.483449 6.504314 6.735278 2.685013 4.853659 7.034636 4.958732 3.418328 1.112092 5.269779 6.171967 3.802152 5.061720 7.274279 7.685928 2.443267 5.866969 5.086420 4.538331 8.009240 7.305493 6.419209 6.035532 4.663114 4.961522 3.898577 4.325211 2.740168 1.807287 0.000000 7.268471 5.274020 2.670888 2.126848 4.173284 5.299868 6.318019 5.937293 5.041747 6.549877 7.060996 2.780916 4.408134 7.519930 6.220274 3.068050 1.106582 5.186915 7.054147 4.705512 5.478908 7.091929 8.012403 3.143109 5.498907 4.309873 4.020187 8.576744 7.528387 6.953625 7.229338 6.058404 6.327143 3.969589 3.618726 2.557880 1.804370 1.810424 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6890059 0.3825319 0.3414518</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= 210 210 210 210 210 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="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= 10731 NPrTT= 53724 LenC2= 10132 LenP2D= 33345.</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= 214 RedAO= T EigKep= 1.16D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 211 211 211 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">-808.008572500725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.101673902019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093101401294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.309622909690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207949007671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.316059874378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006436964688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320238975151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004179100773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320410006454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171031302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320431178743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021172290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320437148367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005969624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320731615515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294467148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732104533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732119947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732279155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732281856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732282541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732282612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.320732282658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-808.320732283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.053659247750e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.755311631380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708924460185e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   402653184 MDV=   137868086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868086 LenY=   137821849</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=  23005 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">4.24189478e-02 1.29330203e+00 1.39579898e-01</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018753289 -0.006263086 0.006473831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017092517 0.004713386 -0.004885331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007326564 -0.005073813 -0.014030821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004165274 -0.012288340 0.014625410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003780843 0.014268057 0.004021669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009470458 -0.002741291 0.008893671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332700 0.001449706 -0.009795316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051302 -0.014745475 0.000725090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002240201 -0.001380541 0.005439404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007374274 0.009104541 -0.007766336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270334 0.009237407 0.010743488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956515 -0.019018847 -0.000264778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011212700 -0.005152092 -0.004550807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006811626 -0.000638491 0.003263693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580156 0.004696795 -0.001502479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003332097 -0.005923170 -0.008390010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005526047 -0.010183555 0.002295250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900885 0.001598930 -0.003091614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003826327 0.001932493 0.004079698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001556146 0.002837590 0.000721028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147435 -0.002363505 0.000184083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337475 -0.012191328 -0.010296810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009931158 -0.012813691 0.001976871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001861857 -0.002322722 -0.001260139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006281611 -0.002807814 0.001415942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000517444 0.000154826 -0.003178839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647386 -0.000052369 0.002503621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002385448 0.004460446 -0.006881483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988461 -0.001297005 -0.009875713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004490615 0.006739419 -0.003692446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005434344 0.002191906 0.001910884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806450 0.006610336 0.005908703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326142 0.000503989 0.010621511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448839 0.010206695 -0.000144031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004080799 0.007209177 -0.004354074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005677846 0.008152307 -0.002758133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006322716 0.005315616 0.004043312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450627 0.010891971 0.004887537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007640422 0.004981544 0.001984466</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019018847</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006722747</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338875886230</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338888937524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013051294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338888804804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338889010662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338889016258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338889018326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338889018534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338889018568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-808.338889019</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.044121763734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.722415014075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693036375792e+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=269754179.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158584 IEndB=      158584 NGot=   402653184 MDV=   137868086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868086 LenY=   137821849</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.768244 -18.760527 -18.753561 -18.753313 -9.996480 -9.972014 -9.935266 -9.931966 -9.930946 -9.928111 -9.907469 -9.904372 -9.903113 -9.892455 -9.891388 -9.885779 -9.855715 -0.965660 -0.948507 -0.904513 -0.896620 -0.796158 -0.700841 -0.657174 -0.650852 -0.637065 -0.619556 -0.607876 -0.598349 -0.564854 -0.547301 -0.493820 -0.484600 -0.466980 -0.461339 -0.451586 -0.435178 -0.433394 -0.421434 -0.400894 -0.392091 -0.383223 -0.377539 -0.375792 -0.372276 -0.370057 -0.367331 -0.356681 -0.348760 -0.334901 -0.323171 -0.315832 -0.311744 -0.307609 -0.300366 -0.290577 -0.279270 -0.268660 -0.257924 -0.254389 -0.235171 -0.222962 -0.216567 -0.207358 -0.197525 -0.193762 -0.019690 0.049483 0.054548 0.059362 0.068782 0.088216 0.094154 0.100719 0.102700 0.110870 0.122456 0.124118 0.130839 0.139382 0.143040 0.145456 0.148723 0.152987 0.155359 0.158873 0.162434 0.168740 0.172925 0.176954 0.183197 0.185688 0.189678 0.192445 0.196120 0.199619 0.206314 0.212070 0.214248 0.218223 0.219939 0.224859 0.238689 0.251770 0.255561 0.263632 0.276553 0.284687 0.287642 0.293845 0.301772 0.304070 0.308718 0.320099 0.325767 0.331346 0.337764 0.341230 0.346767 0.348779 0.356106 0.364562 0.375326 0.379406 0.405478 0.411342 0.426438 0.428870 0.456310 0.470316 0.477157 0.492654 0.501632 0.512750 0.525070 0.533950 0.539266 0.550865 0.570913 0.592144 0.600512 0.626809 0.643829 0.663706 0.671950 0.730301 0.733594 0.746928 0.768972 0.779882 0.825634 0.860496 0.870607 0.882102 0.895532 0.907463 0.924961 0.942100 0.950389 0.960370 0.971155 0.990000 1.007298 1.022176 1.028270 1.046343 1.062349 1.069776 1.076776 1.077958 1.097999 1.101110 1.107617 1.120292 1.128506 1.134876 1.146894 1.161444 1.172244 1.192109 1.197633 1.222063 1.227608 1.252279 1.261804 1.274473 1.308840 1.331682 1.346477 1.374033 1.416238 1.456658 1.563530 1.698729 1.793661 1.830508 1.845637 22.431924 22.505719 22.525169 22.527639 22.543099 22.574159 22.579033 22.628024 22.669599 22.680969 22.695498 22.723556 22.740940 41.542161 41.572980 41.597376 41.622066</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.044121763734D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4697.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T09:01:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <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 H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.257252 -0.304539 -0.259925 -0.255202 0.391126 -0.411671 -0.282280 0.267849 -0.557417 -0.233429 -0.222979 -0.117867 -0.826768 -0.542493 -0.542914 -0.513270 -0.511890 0.296377 0.257702 0.244851 0.230142 0.252863 0.245625 0.291413 0.226290 0.240224 0.251765 0.227587 0.223449 0.224455 0.244964 0.221736 0.217931 0.211756 0.232914 0.200200 0.234253 0.201657 0.202769</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">10  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">11  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">12  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">13  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">14  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">15  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">16  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13237 0.85932 0.94164 0.92280 1.09278 1.25682 1.06889 0.33488 0.39936 0.25227 1.13237 0.85935 0.93834 0.92823 1.18334 1.07069 1.16439 0.41064 0.27473 0.34952 1.13240 0.85936 0.94311 0.91453 1.29212 1.04662 1.06987 0.46253 0.27186 0.28634 1.13238 0.85934 0.94365 0.91390 1.03405 1.17477 1.20658 0.22744 0.37962 0.39487 1.17443 0.81385 0.72499 0.54529 0.84549 0.86601 0.83853 -0.03731 -0.08894 -0.05516 1.17434 0.81392 0.71860 0.68518 0.86100 0.85085 0.90214 0.08006 0.08681 0.23490 1.17434 0.81403 0.72452 0.63081 0.88168 0.84347 0.89270 0.10637 0.06484 0.15140 1.17471 0.81369 0.75746 0.47013 0.74755 0.79122 0.87030 0.05916 0.02230 0.01454 1.17433 0.81412 0.72111 0.67081 0.83333 0.93293 0.87779 0.09274 0.26189 0.15923 1.17444 0.81405 0.75102 0.51805 0.81568 0.84994 0.91512 0.12490 0.14672 0.11216 1.17446 0.81408 0.75443 0.51057 0.84041 0.85496 0.87962 0.17948 0.16500 0.03710 1.17460 0.81382 0.75765 0.58473 0.80428 0.96336 0.69858 0.04661 0.17906 0.06839 1.17422 0.81422 0.72209 0.73291 0.92441 0.86133 0.93112 0.20776 0.17402 0.26163 1.17435 0.81429 0.74575 0.68253 0.96914 0.90517 0.75918 0.21697 0.17338 0.09477 1.17435 0.81428 0.74485 0.68360 0.93058 0.87361 0.82803 0.19000 0.16804 0.12782 1.17437 0.81430 0.74772 0.67602 0.95750 0.74040 0.93024 0.20519 0.08000 0.20667 1.17436 0.81430 0.74744 0.66597 0.80736 0.86260 0.96110 0.11272 0.15142 0.21395 0.51641 0.19953 0.51739 0.22912 0.51403 0.23937 0.51474 0.25886 0.51470 0.24069 0.51436 0.24984 0.51309 0.21080 0.51247 0.26206 0.50956 0.25653 0.50839 0.24165 0.51432 0.25725 0.51377 0.26538 0.51111 0.26790 0.50942 0.24708 0.51458 0.26255 0.51405 0.27118 0.51217 0.26566 0.51422 0.25410 0.51479 0.27872 0.51437 0.25540 0.51262 0.29760 0.51209 0.25824</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.261135 -0.311580 -0.278728 -0.266603 0.372813 -0.407796 -0.284163 0.278935 -0.538264 -0.222076 -0.210111 -0.091097 -0.803710 -0.535532 -0.535169 -0.532412 -0.511223 0.284062 0.253483 0.246602 0.226405 0.244610 0.235794 0.276109 0.225466 0.233914 0.249966 0.228427 0.220852 0.220991 0.243501 0.222872 0.214771 0.222168 0.231686 0.206489 0.230234 0.189783 0.229666</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.74453233e-02 1.18981225e+00 3.77631041e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2477 3.0242 0.0960</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0358</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9256 -96.8492 -96.4509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5286 1.1711 -0.2010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8503 2.2260 2.6243 6.5286 1.1711 -0.2010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.4995 3.5760 -14.6082 -21.2144 22.1660 6.0556 -19.8192 9.3329 -2.8822 1.4865</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2666.4833 -1313.0355 -896.0855 84.4983 -28.1638 35.9627 44.1580 -89.9668 29.5831 -636.9895 -559.8764 -350.7402 -16.7969 -33.3457 12.7334</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-808.338889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.504E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.626E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.6061045,1.6550122,1.9510923,4.8538744,0.8706567,-0.1494017</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0974453 1.1898123 0.0377631</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.66426861"
                        y3="0.87624355"
                        z3="-0.47094107">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000080681 -0.000041551 0.000028425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012584 -0.000009400 -0.000001926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004220 0.000011207 -0.000014720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019397 0.000070750 -0.000056578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014676 -0.000088805 0.000021436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014502 0.000010021 -0.000025021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007716 -0.000019307 0.000013386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000093912 0.000058309 -0.000034161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016755 0.000008083 -0.000032897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036094 0.000029251 0.000011323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016421 0.000006654 -0.000014681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000077794 -0.000013927 0.000079053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024369 0.000061793 0.000009557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008649 -0.000008178 0.000007868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013650 -0.000011331 -0.000009415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000541 -0.000030139 0.000011329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023460 -0.000097118 -0.000024874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010353 0.000001747 0.000006200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001575 0.000000975 0.000005287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005596 0.000000550 0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000401 -0.000003506 0.000001805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005065 0.000006882 -0.000013399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005697 -0.000002516 0.000018017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013629 -0.000014319 -0.000008181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000203 -0.000010119 -0.000007811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006370 -0.000009274 -0.000010053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003077 -0.000007984 -0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001927 0.000008060 0.000004969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004135 0.000000809 0.000003604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001124 0.000007946 0.000003065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002157 0.000004141 0.000007461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004378 0.000000915 0.000005945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004221 -0.000002591 0.000008462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000012533 0.000005932 -0.000002089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000851 0.000009993 -0.000006321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009694 0.000000919 0.000004531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000016720 0.000015436 0.000012961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005634 0.000035026 0.000005469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000018625 0.000014665 -0.000009621</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.61676719"
                        y3="1.60904426"
                        z3="0.46424389"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.40189187"
                        y3="0.19565617"
                        z3="-1.1671072"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.79152494"
                        y3="-0.43474"
                        z3="1.12471326"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.65389922"
                        y3="-0.9651617"
                        z3="0.13565643"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50129327"
                        y3="-0.49983519"
                        z3="-0.86535942"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61533579"
                        y3="-0.67678471"
                        z3="1.12858476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3826045"
                        y3="0.4355033"
                        z3="0.04792879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12546032"
                        y3="-1.01546226"
                        z3="1.51067779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46829202"
                        y3="-1.6819129"
                        z3="-0.98013198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.12376228"
                        y3="-1.79266131"
                        z3="0.21147593"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8089308"
                        y3="0.06970491"
                        z3="0.17726538"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25418248"
                        y3="-2.33436084"
                        z3="-0.26903289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58375812"
                        y3="1.55873584"
                        z3="-1.7678765"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.27701335"
                        y3="2.41362745"
                        z3="1.50649335"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5074374"
                        y3="1.58016079"
                        z3="-1.64293941"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92987931"
                        y3="0.46583699"
                        z3="1.31293421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11567977"
                        y3="-0.07766763"
                        z3="-1.80362346"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26722474"
                        y3="-0.41088769"
                        z3="1.97389289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27967574"
                        y3="-0.27030733"
                        z3="2.21828007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04727381"
                        y3="-2.0079037"
                        z3="1.98463254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.54340219"
                        y3="-2.34350528"
                        z3="-1.84594404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85429781"
                        y3="-2.55070197"
                        z3="0.5038156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.44985637"
                        y3="1.06612198"
                        z3="0.50288684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.47877491"
                        y3="-3.11765172"
                        z3="-0.27811113"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.71818268"
                        y3="-2.27299922"
                        z3="-1.26949105"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.03869204"
                        y3="-2.61978318"
                        z3="0.45134003"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.5769873"
                        y3="2.00496363"
                        z3="-1.93340065"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3658788"
                        y3="0.8352311"
                        z3="-2.57806818"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.81081024"
                        y3="2.35162265"
                        z3="-1.75744486"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.31737428"
                        y3="2.64686716"
                        z3="1.21801832"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68592857"
                        y3="3.33929673"
                        z3="1.58840524"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27259826"
                        y3="1.88439465"
                        z3="2.47978069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51983889"
                        y3="2.08395102"
                        z3="-1.64998941"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.89735925"
                        y3="1.51569045"
                        z3="-2.67180213"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.20830168"
                        y3="2.17959099"
                        z3="-1.02616783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.52860681"
                        y3="0.03572763"
                        z3="2.13120509"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.59355096"
                        y3="1.48710379"
                        z3="1.59691571"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.54392485"
                        y3="0.5238526"
                        z3="0.39418138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208306</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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(C13H22O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.66427"
                        y3="0.87624"
                        z3="-0.47094"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.61677"
                        y3="1.60904"
                        z3="0.46424"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.40189"
                        y3="0.19566"
                        z3="-1.16711"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.79153"
                        y3="-0.43474"
                        z3="1.12471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6539"
                        y3="-0.96516"
                        z3="0.13566"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.50129"
                        y3="-0.49984"
                        z3="-0.86536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61534"
                        y3="-0.67679"
                        z3="1.12859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3826"
                        y3="0.4355"
                        z3="0.04793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.12546"
                        y3="-1.01546"
                        z3="1.51068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46829"
                        y3="-1.68191"
                        z3="-0.98013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.12376"
                        y3="-1.79266"
                        z3="0.21148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.80893"
                        y3="0.06971"
                        z3="0.17727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.25418"
                        y3="-2.33436"
                        z3="-0.26903"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58376"
                        y3="1.55874"
                        z3="-1.76788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.27701"
                        y3="2.41363"
                        z3="1.50649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.50744"
                        y3="1.58016"
                        z3="-1.64294"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92988"
                        y3="0.46584"
                        z3="1.31293"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.11568"
                        y3="-0.07767"
                        z3="-1.80362"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26723"
                        y3="-0.41089"
                        z3="1.97389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27968"
                        y3="-0.27031"
                        z3="2.21828"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04727"
                        y3="-2.0079"
                        z3="1.98463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5434"
                        y3="-2.3435"
                        z3="-1.84594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8543"
                        y3="-2.5507"
                        z3="0.50382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.44986"
                        y3="1.06612"
                        z3="0.50289"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.47878"
                        y3="-3.11765"
                        z3="-0.27811"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.71818"
                        y3="-2.2730"
                        z3="-1.26949"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.03869"
                        y3="-2.61978"
                        z3="0.45134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.57699"
                        y3="2.00496"
                        z3="-1.9334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.36588"
                        y3="0.83523"
                        z3="-2.57807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.81081"
                        y3="2.35162"
                        z3="-1.75745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.31737"
                        y3="2.64687"
                        z3="1.21802"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.68593"
                        y3="3.3393"
                        z3="1.58841"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2726"
                        y3="1.8844"
                        z3="2.47978"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51984"
                        y3="2.08395"
                        z3="-1.64999"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.89736"
                        y3="1.51569"
                        z3="-2.6718"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.2083"
                        y3="2.17959"
                        z3="-1.02617"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.52861"
                        y3="0.03573"
                        z3="2.13121"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.59355"
                        y3="1.4871"
                        z3="1.59692"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.54392"
                        y3="0.52385"
                        z3="0.39418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25108.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=000208306-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208306</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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 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">0.000913 0.000129 0.039600 0.012245</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.508401e-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">1416.6275896747</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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="-2.664269"
                                 y3="0.876244"
                                 z3="-0.470941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.616767"
                                 y3="1.609044"
                                 z3="0.464244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.401892"
                                 y3="0.195656"
                                 z3="-1.167107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.791525"
                                 y3="-0.43474"
                                 z3="1.124713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.653899"
                                 y3="-0.965162"
                                 z3="0.135656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.501293"
                                 y3="-0.499835"
                                 z3="-0.865359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.615336"
                                 y3="-0.676785"
                                 z3="1.128585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.382604"
                                 y3="0.435503"
                                 z3="0.047929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.12546"
                                 y3="-1.015462"
                                 z3="1.510678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.468292"
                                 y3="-1.681913"
                                 z3="-0.980132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.123762"
                                 y3="-1.792661"
                                 z3="0.211476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.808931"
                                 y3="0.069705"
                                 z3="0.177265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.254182"
                                 y3="-2.334361"
                                 z3="-0.269033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.583758"
                                 y3="1.558736"
                                 z3="-1.767877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.277013"
                                 y3="2.413627"
                                 z3="1.506493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.507437"
                                 y3="1.580161"
                                 z3="-1.642939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.929879"
                                 y3="0.465837"
                                 z3="1.312934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.11568"
                                 y3="-0.077668"
                                 z3="-1.803623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.267225"
                                 y3="-0.410888"
                                 z3="1.973893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.279676"
                                 y3="-0.270307"
                                 z3="2.21828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.047274"
                                 y3="-2.007904"
                                 z3="1.984633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.543402"
                                 y3="-2.343505"
                                 z3="-1.845944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.854298"
                                 y3="-2.550702"
                                 z3="0.503816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.449856"
                                 y3="1.066122"
                                 z3="0.502887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.478775"
                                 y3="-3.117652"
                                 z3="-0.278111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.718183"
                                 y3="-2.272999"
                                 z3="-1.269491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.038692"
                                 y3="-2.619783"
                                 z3="0.45134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.576987"
                                 y3="2.004964"
                                 z3="-1.933401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.365879"
                                 y3="0.835231"
                                 z3="-2.578068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.81081"
                                 y3="2.351623"
                                 z3="-1.757445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.317374"
                                 y3="2.646867"
                                 z3="1.218018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.685929"
                                 y3="3.339297"
                                 z3="1.588405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.272598"
                                 y3="1.884395"
                                 z3="2.479781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.519839"
                                 y3="2.083951"
                                 z3="-1.649989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.897359"
                                 y3="1.51569"
                                 z3="-2.671802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.208302"
                                 y3="2.179591"
                                 z3="-1.026168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.528607"
                                 y3="0.035728"
                                 z3="2.131205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.593551"
                                 y3="1.487104"
                                 z3="1.596916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.543925"
                                 y3="0.523853"
                                 z3="0.394181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.367241 0.000000 5.158860 3.710967 0.000000 5.833565 4.028613 2.408662 0.000000 3.843042 2.889481 2.469852 2.414338 0.000000 2.593766 2.495706 3.000540 3.848022 1.597820 0.000000 2.463867 2.581376 4.708447 4.413505 2.493691 2.290898 0.000000 1.451256 1.461856 3.981991 4.397743 2.473237 1.576598 1.568173 0.000000 3.735093 2.867828 3.876190 2.999168 1.581334 2.460218 1.574937 2.413575 0.000000 2.869461 3.693469 4.305642 4.912418 2.502481 1.531525 2.340639 2.355356 2.907145 0.000000 2.807293 3.729145 5.131807 5.180540 2.899294 2.337387 1.531263 2.353886 2.507025 1.364491 0.000000 4.591317 2.887201 1.474721 1.455202 1.551380 2.597802 3.631510 3.215032 2.587942 3.892033 4.351511 0.000000 5.069814 4.425900 2.919719 2.813274 1.548812 2.608214 3.596530 3.837350 2.609651 2.888462 3.454683 2.507282 0.000000 1.467760 2.975559 5.203424 6.421424 4.525033 3.064133 3.784823 2.449811 4.839282 3.516619 3.919349 5.029563 5.668555 0.000000 2.863262 1.472943 5.059829 4.981160 4.125994 3.836103 3.131760 2.459986 3.617284 4.795137 4.481842 4.096812 5.665936 3.627660 0.000000 5.349357 3.768515 1.467791 3.435175 3.616306 3.739448 5.456410 4.393369 4.859496 5.185254 6.021859 2.466279 4.333791 5.092773 4.993561 0.000000 6.843496 4.764366 2.925465 1.463665 3.763746 5.031180 5.664713 5.461102 4.321935 6.245897 6.554433 2.438255 4.183669 7.287887 5.562650 3.464426 0.000000 3.030065 2.870419 2.611135 4.141798 2.267311 1.098755 3.347500 2.301453 3.444437 2.254174 3.321779 2.765821 3.053547 2.961504 4.302571 3.107243 5.135647 0.000000 2.791338 3.013831 5.659897 5.129584 3.495612 3.344814 1.100094 2.282163 2.273155 3.313618 2.244102 4.480389 4.596822 4.240337 3.029335 6.312143 6.293617 4.360024 0.000000 4.148892 2.722538 4.022657 2.744506 2.227148 3.189267 2.223450 2.823432 1.104578 3.908691 3.481571 2.572930 3.375901 5.237757 3.183304 4.826610 3.832172 4.045877 2.562458 0.000000 4.604000 3.964621 4.559337 3.357542 2.235547 3.256203 2.227895 3.391779 1.102582 3.303845 2.739018 3.320924 2.622856 5.765067 4.614197 5.706140 4.731630 4.252220 2.734732 1.783460 0.000000 3.676107 4.671003 4.740623 5.591045 3.264154 2.333807 3.410418 3.366823 3.878295 1.092234 2.207538 4.599467 3.211418 4.039297 5.825813 5.643196 6.915759 2.678469 4.341668 4.913215 4.126057 0.000000 3.567944 4.723515 6.161331 6.061198 3.867418 3.408420 2.331722 3.360229 3.288965 2.208599 1.092599 5.358999 4.186133 4.703325 5.304503 7.100760 7.468550 4.352034 2.661688 4.238087 3.219757 2.698657 0.000000 4.232070 2.137098 2.110205 2.106972 2.212356 2.851544 3.581149 2.937260 2.798259 4.273948 4.585663 1.108067 3.492482 4.655006 3.202938 2.446892 2.677131 3.013162 4.261703 2.469400 3.726474 5.109027 5.622024 0.000000 5.085972 4.908458 3.932773 3.809822 2.198883 2.856284 3.510260 4.024419 2.825609 2.518978 2.961165 3.483666 1.102217 5.785077 6.071462 5.296005 5.223307 3.452835 4.465267 3.791963 2.574544 2.673313 3.470190 4.365423 0.000000 5.455392 4.850576 2.563630 3.203665 2.194898 2.869409 4.405794 4.322784 3.565075 3.253726 4.145423 2.754923 1.104526 5.782498 6.216249 3.950851 4.365975 2.909953 5.465389 4.271373 3.711662 3.312885 4.912160 3.789862 1.797889 0.000000 5.932171 4.993456 3.267718 2.407198 2.180614 3.560814 4.193545 4.604648 2.894753 3.902262 4.250610 2.713163 1.102660 6.614529 6.119025 4.716488 3.720213 4.023497 5.073293 3.425821 2.660195 4.264416 4.893759 3.732999 1.792572 1.784445 0.000000 2.060547 3.829929 6.293472 7.474099 5.568038 4.107874 4.518364 3.347267 5.735651 4.352974 4.597207 6.099857 6.703734 1.101373 4.158095 6.106148 8.322298 4.041639 4.776899 6.106322 6.626686 4.801281 5.216934 5.664457 6.740207 6.839632 7.655790 0.000000 2.128545 3.593583 5.013133 6.474738 4.441258 2.862246 4.072933 2.832397 5.016212 3.113692 3.840051 5.060329 5.336928 1.107854 4.512272 5.017828 7.410325 2.548832 4.720476 5.588035 5.854706 3.364051 4.604466 4.909728 5.385828 5.296511 6.365114 1.802957 0.000000 2.135469 2.629271 4.769020 6.103453 4.545293 3.262126 4.187915 2.667255 4.985809 4.122008 4.598878 4.696038 5.793789 1.107351 3.307881 4.388111 6.777826 2.962609 4.665047 5.201061 6.009882 4.703570 5.498632 4.170558 6.110941 5.837724 6.664253 1.808456 1.811344 0.000000 2.471442 2.130098 5.828270 5.967064 4.800700 4.188119 3.398164 2.670774 4.278176 4.928604 4.556317 4.975070 6.307136 3.189131 1.104522 5.709793 6.617709 4.626107 3.150195 4.031761 5.235260 5.906836 5.273812 4.147552 6.579250 6.832167 6.877551 3.453999 4.206501 3.032681 0.000000 3.771123 2.064533 5.197111 5.152771 4.736453 4.560042 4.147788 3.360125 4.391366 5.694034 5.504570 4.348089 6.277301 4.246973 1.101342 4.871728 5.444111 4.848370 4.088152 3.789245 5.399763 6.695092 6.369478 3.302613 6.821481 6.741305 6.650347 4.747818 5.143158 3.665456 1.810596 0.000000 3.414656 2.137363 5.445503 4.871518 4.162486 4.179644 2.915963 2.832895 3.265617 4.972710 4.403456 4.253293 5.633693 4.457330 1.107879 5.601611 5.517210 4.851361 2.552162 2.668460 4.110545 6.054781 5.106496 3.462577 5.974425 6.347105 5.947002 4.980052 5.279947 4.296750 1.806922 1.804293 0.000000 4.511704 3.043124 2.139358 3.957267 3.638059 3.372917 5.017117 3.744927 4.722625 4.853799 5.636400 2.734889 4.636712 4.138751 4.230183 1.108695 4.147951 2.714981 5.805049 4.695108 5.692943 5.387412 6.726958 2.382383 5.479283 4.378028 5.177828 5.105311 4.185623 3.343115 4.823540 4.114426 4.989241 0.000000 6.015346 4.710900 2.062058 4.269532 4.366871 4.344699 6.293990 5.184768 5.747809 5.669684 6.668593 3.375312 4.826616 5.555320 5.974096 1.102159 4.248107 3.517233 7.208822 5.827088 6.539799 5.941026 7.726684 3.517958 5.748666 4.208455 5.252948 6.534660 5.307870 4.868438 6.603310 5.857889 6.638019 1.806816 0.000000 6.041033 4.144636 2.146196 3.410970 4.214769 4.578895 6.005775 5.027121 5.268579 6.064970 6.763243 2.803232 4.976706 5.872270 5.156277 1.109475 2.988147 4.092494 6.759611 5.010518 6.099083 6.611287 7.840385 2.582626 6.005888 4.701619 5.156065 6.847898 5.940302 5.075022 5.982292 4.831764 5.697129 1.802556 1.801544 0.000000 7.695135 5.632846 3.927767 2.061994 4.471841 5.879296 6.265856 6.280308 4.811486 6.970904 7.161172 3.348981 4.701098 8.252765 6.304752 4.551326 1.101379 6.088114 6.812308 4.260828 5.013642 7.638570 7.990325 3.632057 5.670075 4.979301 4.009160 9.278985 8.387514 7.789299 7.383726 6.196740 6.098611 5.248365 5.283951 4.038361 0.000000 6.618874 4.361719 3.275319 2.135347 4.097614 5.174792 5.659881 5.316704 4.483449 6.504314 6.735278 2.685013 4.853659 7.034636 4.958731 3.418328 1.112092 5.269779 6.171967 3.802151 5.061720 7.274279 7.685929 2.443267 5.866970 5.086420 4.538331 8.009240 7.305494 6.419209 6.035532 4.663115 4.961522 3.898577 4.325211 2.740169 1.807287 0.000000 7.268471 5.274020 2.670887 2.126848 4.173284 5.299868 6.318020 5.937292 5.041747 6.549877 7.060996 2.780916 4.408134 7.519930 6.220274 3.068050 1.106583 5.186915 7.054147 4.705512 5.478909 7.091929 8.012404 3.143109 5.498907 4.309873 4.020187 8.576744 7.528387 6.953625 7.229337 6.058405 6.327143 3.969589 3.618725 2.557880 1.804371 1.810424 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22O4</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="2.873633"
                                 y3="-0.648132"
                                 z3="-0.135958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.794699"
                                 y3="-1.411277"
                                 z3="0.70039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.13342"
                                 y3="-0.435148"
                                 z3="-1.359845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.782626"
                                 y3="0.439318"
                                 z3="0.788525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.596295"
                                 y3="1.002273"
                                 z3="-0.067082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.677541"
                                 y3="0.505345"
                                 z3="-0.893782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.57922"
                                 y3="1.006217"
                                 z3="1.151778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.52258"
                                 y3="-0.243703"
                                 z3="0.206444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.041023"
                                 y3="1.277508"
                                 z3="1.353723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.575388"
                                 y3="1.733053"
                                 z3="-1.073146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.103703"
                                 y3="2.036567"
                                 z3="0.147755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.682997"
                                 y3="-0.102598"
                                 z3="0.004462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.238733"
                                 y3="2.263594"
                                 z3="-0.6957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.962376"
                                 y3="-1.487734"
                                 z3="-1.336588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.39945"
                                 y3="-2.031581"
                                 z3="1.891633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.105522"
                                 y3="-1.871324"
                                 z3="-1.661554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.875403"
                                 y3="-0.513525"
                                 z3="0.989133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.412097"
                                 y3="-0.055497"
                                 z3="-1.800567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.161169"
                                 y3="0.894454"
                                 z3="2.078627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.383649"
                                 y3="0.596203"
                                 z3="2.112386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.144704"
                                 y3="2.311778"
                                 z3="1.687607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.692845"
                                 y3="2.287884"
                                 z3="-2.006603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.753577"
                                 y3="2.876676"
                                 z3="0.403982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.295748"
                                 y3="-1.022483"
                                 z3="0.485773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.516562"
                                 y3="3.095273"
                                 z3="-0.736467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.598529"
                                 y3="2.046467"
                                 z3="-1.71716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.105849"
                                 y3="2.575736"
                                 z3="-0.090278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.992915"
                                 y3="-1.875908"
                                 z3="-1.354821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.779533"
                                 y3="-0.886575"
                                 z3="-2.249011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.243116"
                                 y3="-2.328564"
                                 z3="-1.293034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.475455"
                                 y3="-2.220441"
                                 z3="1.7288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.862179"
                                 y3="-2.981631"
                                 z3="2.038945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.267387"
                                 y3="-1.389429"
                                 z3="2.784715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.092387"
                                 y3="-2.297567"
                                 z3="-1.516364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.396833"
                                 y3="-1.961875"
                                 z3="-2.720655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.824213"
                                 y3="-2.441405"
                                 z3="-1.037515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.576537"
                                 y3="-0.032462"
                                 z3="1.689152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.505148"
                                 y3="-1.46477"
                                 z3="1.430487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.392392"
                                 y3="-0.728507"
                                 z3="0.034654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O4/c1-12(11(14-2)15-3)8-9-6-7-10(12)13(9,16-4)17-5/h6-7,9-11H,8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,14,15,11,10,9,7,6,12,5,8,3,4,1,2/E:(2,3)(4,5)(14,15)(16,17)/CRV:6.3,7.3/rA:39OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s2s6s7;s5s7;s6;s7s10;s3s4s5;s5;s1;s2;s3;s4;s6;s7;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6890059 0.3825319 0.3414518</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= 10731 NPrTT= 53724 LenC2= 10132 LenP2D= 33345.</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= 214 RedAO= T EigKep= 1.16D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 211 211 212 213 213 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">-808.048392567336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.132910938641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084518371305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.327705531503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194794592862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.333926765167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006221233663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338657454059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004730688893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338815169657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157715597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338828244710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013075054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338834687933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006443223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338843485516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008797583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338843862130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338843855952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338844049935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338844056778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338844057280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338844057345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.338844057343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-808.338844057</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.044123398431e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.722415115550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693036341975e+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=269754539.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158944 IEndB=      158944 NGot=   402653184 MDV=   137867726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867726 LenY=   137821489</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=  23005 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= 402652576 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=269606933.</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= 23005 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= 9.77D-15 1.00D-09 XBig12= 1.63D+02 4.40D+00.</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= 9.77D-15 1.00D-09 XBig12= 3.93D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 1.11D-01 2.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 2.32D-05 3.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 1.37D-09 3.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 1.56D-13 4.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.77D-15 1.00D-09 XBig12= 1.95D-16 1.08D-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 535 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 146.35 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">156.476 4.049 143.305 -3.299 0.820 139.276</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.082 11.258 227.054 5.111 7.128 253.599</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">PT3179.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T09:15:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.76825 -18.76052 -18.75353 -18.75330 -9.99650 -9.97200 -9.93526 -9.93196 -9.93095 -9.92811 -9.90747 -9.90439 -9.90313 -9.89247 -9.89139 -9.88579 -9.85571 -0.96566 -0.94850 -0.90451 -0.89661 -0.79616 -0.70084 -0.65718 -0.65086 -0.63706 -0.61956 -0.60787 -0.59835 -0.56486 -0.54730 -0.49382 -0.48461 -0.46698 -0.46134 -0.45159 -0.43517 -0.43339 -0.42143 -0.40090 -0.39209 -0.38322 -0.37754 -0.37579 -0.37227 -0.37006 -0.36733 -0.35668 -0.34876 -0.33491 -0.32318 -0.31583 -0.31175 -0.30761 -0.30037 -0.29058 -0.27927 -0.26866 -0.25792 -0.25439 -0.23517 -0.22296 -0.21657 -0.20734 -0.19753 -0.19376</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.01972 0.04947 0.05456 0.05936 0.06878 0.08822 0.09415 0.10071 0.10269 0.11086 0.12246 0.12410 0.13084 0.13939 0.14303 0.14546 0.14871 0.15299 0.15536 0.15888 0.16242 0.16874 0.17293 0.17696 0.18320 0.18569 0.18969 0.19246 0.19612 0.19961 0.20632 0.21207 0.21425 0.21823 0.21991 0.22486 0.23869 0.25178 0.25555 0.26363 0.27655 0.28469 0.28764 0.29383 0.30180 0.30407 0.30871 0.32010 0.32575 0.33135 0.33776 0.34124 0.34676 0.34880 0.35611 0.36457 0.37532 0.37937 0.40548 0.41132 0.42643 0.42886 0.45631 0.47031 0.47717 0.49265 0.50162 0.51285 0.52511 0.53399 0.53934 0.55086 0.57092 0.59213 0.60056 0.62683 0.64387 0.66372 0.67194 0.73033 0.73359 0.74693 0.76898 0.77989 0.82564 0.86050 0.87059 0.88210 0.89553 0.90747 0.92496 0.94211 0.95038 0.96037 0.97114 0.99001 1.00732 1.02217 1.02827 1.04634 1.06235 1.06978 1.07679 1.07796 1.09800 1.10112 1.10763 1.12030 1.12851 1.13485 1.14689 1.16142 1.17223 1.19213 1.19763 1.22206 1.22759 1.25228 1.26179 1.27448 1.30884 1.33169 1.34644 1.37401 1.41623 1.45667 1.56350 1.69873 1.79368 1.83050 1.84574 22.43192 22.50572 22.52517 22.52764 22.54310 22.57416 22.57903 22.62802 22.66960 22.68096 22.69549 22.72355 22.74093 41.54218 41.57299 41.59738 41.62207</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 H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.261151 -0.311519 -0.278913 -0.266749 0.372222 -0.407667 -0.284282 0.278591 -0.538107 -0.222385 -0.209862 -0.090227 -0.803688 -0.535690 -0.535009 -0.532406 -0.511123 0.284105 0.253578 0.246609 0.226424 0.244658 0.235752 0.276154 0.225440 0.233883 0.249975 0.228458 0.220908 0.221013 0.243468 0.222853 0.214767 0.222138 0.231691 0.206494 0.230224 0.189761 0.229613</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.261151 -0.311519 -0.278913 -0.266749 0.372222 -0.123562 -0.030704 0.278591 -0.065075 0.022274 0.025890 0.185927 -0.094390 0.134689 0.146079 0.127918 0.138474</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">1.67571485e-01 -1.16553078e+00 1.98694438e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56475875e+02 4.04867493e+00 1.43304928e+02 -3.29889563e+00 8.19577177e-01 1.39276042e+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">-15.7743 -9.9562 -0.0003 -0.0003 0.0003 13.7570 40.3630 67.5453 79.1520</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">40.2443 67.4327 79.1382 95.5569 102.4998 116.9477 138.0942 140.8477 155.7456 165.2654 173.7892 203.7055 212.0614 216.2755 247.7084 257.4723 270.7725 286.4698 322.4892 335.1251 342.9023 365.7973 396.5641 414.5161 447.9145 485.5876 505.7064 525.3148 566.1382 631.9889 699.4113 718.2746 765.7001 814.5637 825.3697 845.8300 891.1129 903.6972 916.2652 922.7581 938.5639 947.0265 951.5456 959.1447 979.3085 987.1356 1001.2645 1008.3815 1046.7639 1054.0337 1069.8060 1084.7162 1107.9844 1110.1556 1111.8932 1115.9187 1117.3976 1124.5903 1133.1349 1143.6218 1154.7942 1156.6995 1174.5014 1196.0504 1207.5240 1235.6271 1249.5583 1283.6655 1284.1470 1312.4946 1320.1964 1369.7358 1383.2293 1416.5938 1426.1376 1426.5516 1438.1427 1454.2080 1459.4959 1462.0146 1462.8623 1464.4400 1472.9347 1474.6630 1476.7755 1484.1785 1485.9802 1487.8284 1584.9573 2931.9913 2941.9278 2954.8387 2965.1822 2995.7187 2998.4426 3018.0343 3022.0715 3030.8728 3042.6612 3062.3522 3081.5390 3086.5675 3094.3136 3096.9932 3101.8092 3103.0383 3104.2020 3106.4118 3111.1156 3160.6408 3192.9204</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.5863 3.0159 2.8328 2.7193 2.4816 2.4006 2.6889 1.4819 1.3969 1.8542 1.1454 2.1641 1.4138 1.2057 2.8812 2.5918 4.6497 3.2612 3.1080 3.5699 2.9491 3.3742 3.3604 2.8025 3.7799 5.6445 2.9891 5.4901 2.9724 5.2155 3.1509 1.8054 2.9495 3.9123 3.7145 3.5333 3.3309 2.8932 3.1796 1.4161 3.4910 4.3464 2.3005 2.2703 1.9956 2.3091 8.7608 6.5123 4.4524 2.6325 2.2719 1.2337 1.4184 1.2578 1.2747 1.6361 1.3485 1.5360 2.0928 1.3546 1.4652 1.4742 1.9118 1.7596 1.8727 1.5742 1.9388 1.5727 1.8568 1.7298 1.5414 1.1136 1.2024 1.1271 1.1410 1.1432 1.1323 1.0569 1.0569 1.0549 1.0581 1.0779 1.0512 1.0520 1.0514 1.0562 1.0519 1.0533 5.8088 1.0380 1.0331 1.0316 1.0334 1.0364 1.0840 1.0612 1.1025 1.0954 1.1032 1.0992 1.1036 1.0896 1.0994 1.0991 1.0949 1.0968 1.0997 1.0977 1.1028 1.0876 1.1095</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0034 0.0081 0.0105 0.0146 0.0154 0.0193 0.0302 0.0173 0.0200 0.0298 0.0204 0.0529 0.0375 0.0332 0.1042 0.1012 0.2009 0.1577 0.1904 0.2362 0.2043 0.2660 0.3114 0.2837 0.4468 0.7842 0.4504 0.8926 0.5613 1.2273 0.9081 0.5488 1.0189 1.5295 1.4909 1.4894 1.5584 1.3921 1.5728 0.7104 1.8119 2.2967 1.2272 1.2306 1.1276 1.3257 5.1748 3.9015 2.8744 1.7232 1.5320 0.8553 1.0259 0.9133 0.9285 1.2004 0.9920 1.1446 1.5832 1.0439 1.1512 1.1621 1.5538 1.4831 1.6088 1.4161 1.7836 1.5268 1.8040 1.7556 1.5829 1.2310 1.3554 1.3326 1.3673 1.3707 1.3798 1.3169 1.3264 1.3285 1.3341 1.3619 1.3437 1.3479 1.3510 1.3708 1.3685 1.3738 8.5975 5.2575 5.2682 5.3069 5.3532 5.4802 5.7422 5.6949 5.9325 5.9285 6.0173 6.0734 6.1746 6.1158 6.2021 6.2109 6.2064 6.2221 6.2434 6.2409 6.2887 6.4015 6.6645</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.9621 0.6351 4.2940 5.6775 2.9557 1.4025 3.9383 1.1145 0.9053 1.3124 0.8092 5.4688 0.9047 0.7974 8.1061 2.6836 7.8760 4.5618 2.1783 1.5304 1.0707 19.4067 3.4533 2.1187 1.7445 13.8060 1.5683 1.0489 0.5873 3.7006 2.6606 77.6333 9.1126 0.4521 8.9469 40.5926 15.5747 16.6473 35.5874 3.6215 8.8248 11.6779 11.6926 21.5137 11.4029 27.8252 177.9996 143.3907 114.2203 80.6533 33.9449 3.3156 4.5439 3.3188 2.2212 9.7597 3.6979 34.0693 52.8612 1.7009 8.2853 10.7515 0.8106 3.6525 3.0345 10.2899 13.6209 6.0428 34.1747 5.5457 17.2712 4.6264 29.1548 6.3625 2.1417 8.8244 8.2719 6.7803 4.1798 6.8260 4.9394 13.4248 0.2900 2.8624 22.8839 11.4347 13.7183 8.4312 2.2506 48.0230 91.4479 58.1986 54.8191 29.8953 10.6207 24.2712 61.4505 58.9661 40.4893 44.0637 15.2528 40.3021 20.9405 35.0913 24.9159 7.3096 30.1042 25.9965 19.4321 6.0406 21.0681</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
