<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.6999"
                        y3="-0.5844"
                        z3="-1.1911"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6998"
                        y3="0.5840"
                        z3="-1.1913"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1854"
                        y3="-1.6797"
                        z3="0.6141"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1854"
                        y3="1.6799"
                        z3="0.6138"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.0644"
                        y3="-1.7907"
                        z3="1.1066"/>
                  <atom elementType="O" id="a6" x3="1.0644" y3="1.7908" z3="1.1064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3061"
                        y3="-0.7015"
                        z3="-0.9325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3061"
                        y3="0.7013"
                        z3="-0.9327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1394"
                        y3="-1.4438"
                        z3="0.3834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1394"
                        y3="1.4439"
                        z3="0.3831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2318"
                        y3="-1.7857"
                        z3="-1.7323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2317"
                        y3="1.7851"
                        z3="-1.7327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7126"
                        y3="-1.5994"
                        z3="-1.9849"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7126"
                        y3="1.5986"
                        z3="-1.9855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4842"
                        y3="-2.3975"
                        z3="1.8152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4841"
                        y3="2.3981"
                        z3="1.8148"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9837"
                        y3="-2.5757"
                        z3="1.9231"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9835"
                        y3="2.5766"
                        z3="1.9225"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1662"
                        y3="-1.3037"
                        z3="-1.7205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1663"
                        y3="1.3034"
                        z3="-1.7208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7347"
                        y3="-2.0134"
                        z3="-2.6824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0849"
                        y3="-2.6292"
                        z3="-1.0504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7346"
                        y3="2.0128"
                        z3="-2.6828"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.0849"
                        y3="2.6288"
                        z3="-1.0510"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2348"
                        y3="-1.3604"
                        z3="-1.0526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8852"
                        y3="-0.7626"
                        z3="-2.6699"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1534"
                        y3="-2.5034"
                        z3="-2.4143"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.8850"
                        y3="0.7617"
                        z3="-2.6704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2348"
                        y3="1.3597"
                        z3="-1.0532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1533"
                        y3="2.5026"
                        z3="-2.4151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.9958"
                        y3="-3.3779"
                        z3="1.7861"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1157"
                        y3="-1.8326"
                        z3="2.6788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.9956"
                        y3="3.3784"
                        z3="1.7854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1158"
                        y3="1.8333"
                        z3="2.6784"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3698"
                        y3="-3.1237"
                        z3="1.0573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.4871"
                        y3="-1.6032"
                        z3="1.9339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.2485"
                        y3="-3.1210"
                        z3="2.8333"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.3695"
                        y3="3.1243"
                        z3="1.0565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.4871"
                        y3="1.6042"
                        z3="1.9335"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.2482"
                        y3="3.1222"
                        z3="2.8325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/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-30817.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=000096236.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000096236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 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="40">15.9949146 15.9949146 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 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 11 8 12 9 15 10 16 9 10 8 9 19 10 20 13 21 22 14 23 24 25 26 27 28 29 30 17 31 32 18 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4224 1.4209 1.4223 1.4208 1.3653 1.4308 1.3653 1.4309 1.2243 1.2244 1.5306 1.52 1.0985 1.5201 1.0985 1.5137 1.0962 1.0946 1.5139 1.0962 1.0946 1.095 1.0951 1.0936 1.0951 1.095 1.0936 1.5139 1.0957 1.0958 1.5138 1.0957 1.0956 1.095 1.0951 1.0936 1.095 1.0951 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 1 1 13 13 21 2 2 2 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 3 3 3 17 17 31 4 4 4 18 18 33 15 15 15 35 35 36 16 16 16 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 12 15 16 8 9 19 9 19 19 7 10 20 10 20 20 5 7 7 6 8 8 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">111.4972 111.4933 115.5424 115.5406 108.4489 107.7618 109.6347 113.8182 109.2918 107.8277 108.4434 107.7661 109.6416 113.8144 109.2948 107.8234 125.757 109.6996 124.5335 125.7521 109.7022 124.5361 109.0087 109.6324 111.3462 108.9384 109.2749 108.6041 109.0082 109.6394 111.3512 108.9329 109.2783 108.5944 110.5679 110.6473 110.9839 106.8955 108.8153 108.8156 110.6461 110.5622 110.9754 106.8997 108.8204 108.8225 109.01 109.4817 109.4353 109.7594 109.731 109.409 109.0056 109.4804 109.4305 109.7557 109.7339 109.4203 110.5979 110.5777 110.9682 106.8664 108.855 108.862 110.6023 110.5785 110.9641 106.8568 108.8599 108.8654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 11 11 7 7 7 12 12 12 8 8 8 15 15 9 9 9 16 16 10 10 10 1 1 1 9 9 9 19 19 19 1 1 8 8 19 19 2 2 7 7 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">7 7 7 11 11 11 8 8 8 12 12 12 9 9 15 15 15 10 10 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">8 9 19 13 21 22 7 10 20 14 23 24 5 7 17 31 32 6 8 18 33 34 2 10 20 2 10 20 2 10 20 3 5 3 5 3 5 4 6 4 6 4 6 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">156.3665 -79.9994 37.1048 179.994 -60.8396 59.3642 156.3725 -79.9988 37.1064 -179.9999 -60.8364 59.3631 -0.0081 -178.9044 -179.9935 59.9293 -59.979 0.0083 -178.8994 179.9937 59.9245 -59.9938 -157.9011 82.1797 -38.4173 82.1788 -37.7404 -158.3374 -38.4241 -158.3433 81.0597 174.8302 -4.0826 -64.8624 116.2248 56.5583 -122.3545 174.834 -4.0899 -64.865 116.2112 56.554 -122.3699 -59.8403 58.3965 179.305 -179.4379 -61.2011 59.7073 62.0525 -179.7107 -58.8022 58.3966 -59.8411 179.3046 -61.206 -179.4437 59.702 -179.7027 62.0597 -58.7947 -59.1638 59.012 179.9217 60.7419 178.9177 -60.1726 -178.9955 -60.8197 60.09 -59.1544 59.0129 179.9247 60.7447 178.9119 -60.1762 -178.9794 -60.8121 60.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 10562 LenP2D= 32964.</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= 224 RedAO= T EigKep= 1.96D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 17 out of a maximum of 198</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="114">0.00166 0.00475 0.00501 0.00520 0.00582 0.00583 0.00584 0.00682 0.01195 0.01284 0.01381 0.01396 0.01416 0.02142 0.02168 0.03349 0.03788 0.04729 0.05199 0.05390 0.05503 0.05529 0.05544 0.05553 0.05582 0.05619 0.05681 0.05697 0.05720 0.05743 0.05765 0.05805 0.05820 0.05822 0.05833 0.05834 0.06252 0.07631 0.08141 0.10734 0.11184 0.11224 0.11355 0.13492 0.13554 0.13561 0.13576 0.15836 0.15973 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16034 0.16085 0.17472 0.17599 0.20319 0.21709 0.21929 0.21973 0.21990 0.22408 0.23899 0.24670 0.25000 0.25000 0.25000 0.25111 0.25337 0.28435 0.29881 0.30392 0.30575 0.30966 0.30972 0.31002 0.31459 0.33857 0.33895 0.34106 0.34114 0.34159 0.34162 0.34165 0.34179 0.34224 0.34228 0.34230 0.34234 0.34240 0.34244 0.34245 0.34293 0.34298 0.34330 0.34401 0.34404 0.34438 0.35458 0.36044 0.40872 0.41451 0.42106 0.42346 0.44383 0.51312 0.51924 0.90768 0.93481</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23045080D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00298673 0.00000407 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000256 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.74711 2.79356 2.74711 2.79357 2.61848 2.83287 2.61848 2.83287 2.36559 2.36559 2.94660 2.91579 2.09743 2.91579 2.09743 2.88603 2.10255 2.09518 2.88603 2.10255 2.09518 2.08507 2.08543 2.08870 2.08543 2.08507 2.08870 2.88069 2.08848 2.08722 2.88070 2.08848 2.08722 2.08535 2.08429 2.08888 2.08535 2.08429 2.08887 1.98553 1.98554 2.02440 2.02440 1.84849 1.96012 1.95330 1.95949 1.85249 1.88783 1.84849 1.96012 1.95330 1.95950 1.85248 1.88782 2.16699 1.92353 2.19266 2.16699 1.92353 2.19267 1.86498 1.90899 1.91077 1.94255 1.93733 1.89880 1.86498 1.90899 1.91076 1.94255 1.93733 1.89880 1.92285 1.93324 1.92548 1.89092 1.89428 1.89616 1.93324 1.92285 1.92548 1.89092 1.89615 1.89428 1.86125 1.88888 1.87939 1.96888 1.96864 1.89305 1.86125 1.88889 1.87938 1.96888 1.96864 1.89305 1.93823 1.93135 1.91594 1.89224 1.89165 1.89335 1.93822 1.93135 1.91594 1.89224 1.89165 1.89335 3.06189 -1.07662 1.05074 -3.03773 -0.93302 1.14601 3.06188 -1.07660 1.05074 -3.03765 -0.93294 1.14608 -0.13320 3.01086 -3.07996 1.08043 -0.96266 -0.13299 3.01067 -3.08007 1.08032 -0.96277 -2.66465 1.47344 -0.58574 1.47346 -0.67164 -2.73082 -0.58574 -2.73083 1.49317 2.57791 -0.56118 -1.62444 1.51966 0.41369 -2.72540 2.57822 -0.56127 -1.62412 1.51958 0.41400 -2.72548 -1.03099 1.06090 -3.12212 -3.11414 -1.02224 1.07792 1.05135 -3.13993 -1.03978 1.06091 -1.03099 -3.12212 -1.02223 -3.11413 1.07792 -3.13993 1.05135 -1.03978 -1.06174 1.04066 3.12993 1.00950 3.11190 -1.08201 -3.12123 -1.01883 1.07045 -1.06175 1.04065 3.12993 1.00949 3.11189 -1.08201 -3.12123 -1.01883 1.07045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">-0.00001 -0.00003 -0.00001 -0.00003 0.00006 -0.00006 0.00006 -0.00006 0.00006 0.00006 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00007 0.00002 -0.00007 0.00002 0.00007 -0.00001 0.00007 -0.00001 -0.00008 -0.00008 0.00004 0.00006 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00010 0.00009 -0.00003 -0.00003 -0.00003 0.00003 0.00004 -0.00009 0.00006 -0.00001 -0.00003 0.00003 0.00004 -0.00011 0.00007 0.00000 -0.00006 0.00000 0.00006 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00006 -0.00005 0.00004 0.00006 0.00001 0.00001 -0.00006 -0.00005 0.00004 0.00006 0.00006 -0.00002 0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00006 0.00004 -0.00007 0.00001 -0.00001 0.00002 0.00004 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00004 -0.00005 -0.00002 -0.00004 0.00006 0.00002 0.00003 0.00004 -0.00008 0.00000 -0.00001 0.00002 0.00003 0.00004 -0.00008 0.00000 -0.00001 0.00028 0.00017 0.00021 0.00035 0.00029 0.00033 0.00031 0.00017 0.00022 0.00034 0.00028 0.00033 0.00036 -0.00004 -0.00077 -0.00078 -0.00084 -0.00012 0.00041 -0.00077 -0.00078 -0.00084 -0.00036 -0.00031 -0.00030 -0.00033 -0.00028 -0.00026 -0.00030 -0.00025 -0.00024 0.00004 -0.00036 -0.00003 -0.00044 -0.00002 -0.00042 -0.00044 0.00010 -0.00053 0.00001 -0.00051 0.00003 -0.00010 -0.00017 -0.00015 -0.00008 -0.00015 -0.00014 -0.00015 -0.00022 -0.00020 -0.00017 -0.00010 -0.00015 -0.00015 -0.00008 -0.00014 -0.00022 -0.00015 -0.00020 -0.00007 -0.00014 -0.00011 -0.00002 -0.00010 -0.00006 0.00000 -0.00007 -0.00004 -0.00007 -0.00015 -0.00012 -0.00003 -0.00010 -0.00007 0.00000 -0.00007 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00012 -0.00003 -0.00012 -0.00003 0.00017 -0.00015 0.00018 -0.00015 0.00000 0.00000 -0.00003 0.00011 0.00002 0.00011 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00015 -0.00015 0.00002 0.00007 0.00010 -0.00017 -0.00008 0.00005 0.00003 0.00007 0.00010 -0.00016 -0.00009 0.00005 0.00005 -0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00006 -0.00006 -0.00002 0.00003 -0.00002 0.00001 0.00006 -0.00005 0.00002 -0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00001 0.00001 0.00004 0.00019 -0.00011 0.00004 -0.00006 -0.00008 0.00004 0.00018 -0.00010 0.00004 -0.00007 -0.00008 0.00000 0.00001 -0.00007 0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00002 -0.00001 -0.00003 -0.00019 0.00000 0.00074 0.00076 0.00069 -0.00005 -0.00019 -0.00001 0.00073 0.00074 0.00068 0.00004 0.00023 -0.00305 -0.00322 -0.00317 0.00051 -0.00020 -0.00305 -0.00322 -0.00316 0.00150 0.00149 0.00158 0.00150 0.00150 0.00158 0.00158 0.00158 0.00166 0.00058 0.00077 0.00053 0.00073 0.00037 0.00056 0.00099 0.00028 0.00097 0.00025 0.00079 0.00007 -0.00022 -0.00016 -0.00020 -0.00025 -0.00019 -0.00023 -0.00023 -0.00017 -0.00021 -0.00015 -0.00022 -0.00019 -0.00018 -0.00025 -0.00022 -0.00016 -0.00023 -0.00020 -0.00045 -0.00037 -0.00042 -0.00017 -0.00010 -0.00015 -0.00030 -0.00022 -0.00028 -0.00044 -0.00036 -0.00042 -0.00017 -0.00009 -0.00015 -0.00030 -0.00022 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00019 -0.00001 -0.00019 -0.00001 0.00024 -0.00017 0.00025 -0.00017 -0.00008 -0.00007 0.00001 0.00016 0.00000 0.00016 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00007 0.00006 -0.00018 -0.00018 -0.00001 0.00010 0.00014 -0.00026 -0.00002 0.00004 0.00000 0.00010 0.00014 -0.00027 -0.00002 0.00005 -0.00001 -0.00005 0.00006 -0.00002 -0.00004 0.00006 -0.00001 0.00004 -0.00009 -0.00005 0.00010 0.00001 -0.00001 0.00004 -0.00009 -0.00004 0.00009 0.00001 0.00008 -0.00004 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00007 -0.00003 -0.00002 0.00001 0.00000 0.00005 0.00022 -0.00016 0.00002 -0.00010 -0.00002 0.00006 0.00022 -0.00016 0.00002 -0.00011 -0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00025 -0.00002 0.00021 0.00108 0.00105 0.00103 0.00026 -0.00002 0.00022 0.00106 0.00103 0.00101 0.00040 0.00019 -0.00382 -0.00400 -0.00400 0.00039 0.00022 -0.00382 -0.00400 -0.00400 0.00114 0.00118 0.00128 0.00118 0.00122 0.00132 0.00128 0.00132 0.00143 0.00062 0.00041 0.00050 0.00029 0.00035 0.00014 0.00056 0.00038 0.00043 0.00026 0.00028 0.00011 -0.00032 -0.00033 -0.00035 -0.00034 -0.00034 -0.00037 -0.00038 -0.00039 -0.00041 -0.00032 -0.00031 -0.00034 -0.00034 -0.00033 -0.00036 -0.00038 -0.00037 -0.00040 -0.00052 -0.00051 -0.00053 -0.00020 -0.00019 -0.00021 -0.00030 -0.00029 -0.00032 -0.00052 -0.00051 -0.00053 -0.00020 -0.00019 -0.00022 -0.00030 -0.00030 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.74691 2.79355 2.74692 2.79356 2.61872 2.83271 2.61872 2.83271 2.36552 2.36552 2.94661 2.91596 2.09743 2.91596 2.09743 2.88601 2.10257 2.09517 2.88601 2.10257 2.09517 2.08508 2.08545 2.08870 2.08545 2.08508 2.08870 2.88071 2.08848 2.08724 2.88071 2.08848 2.08724 2.08537 2.08431 2.08888 2.08537 2.08431 2.08888 1.98560 1.98561 2.02422 2.02421 1.84848 1.96022 1.95344 1.95922 1.85247 1.88787 1.84849 1.96022 1.95344 1.95923 1.85246 1.88786 2.16697 1.92349 2.19272 2.16697 1.92349 2.19273 1.86497 1.90903 1.91068 1.94251 1.93743 1.89881 1.86497 1.90903 1.91068 1.94251 1.93743 1.89881 1.92292 1.93320 1.92545 1.89090 1.89428 1.89617 1.93320 1.92292 1.92545 1.89090 1.89617 1.89428 1.86130 1.88911 1.87923 1.96890 1.96854 1.89303 1.86130 1.88911 1.87923 1.96890 1.96854 1.89303 1.93825 1.93138 1.91590 1.89221 1.89167 1.89334 1.93825 1.93138 1.91590 1.89221 1.89167 1.89334 3.06214 -1.07664 1.05095 -3.03665 -0.93197 1.14703 3.06215 -1.07662 1.05096 -3.03659 -0.93192 1.14709 -0.13280 3.01105 -3.08378 1.07643 -0.96666 -0.13261 3.01089 -3.08389 1.07632 -0.96677 -2.66351 1.47462 -0.58446 1.47463 -0.67042 -2.72950 -0.58446 -2.72951 1.49460 2.57854 -0.56076 -1.62394 1.51995 0.41404 -2.72526 2.57877 -0.56089 -1.62369 1.51984 0.41428 -2.72538 -1.03132 1.06058 -3.12247 -3.11447 -1.02258 1.07755 1.05097 -3.14032 -1.04019 1.06059 -1.03130 -3.12246 -1.02257 -3.11446 1.07756 -3.14031 1.05098 -1.04018 -1.06226 1.04015 3.12940 1.00930 3.11170 -1.08223 -3.12153 -1.01912 1.07013 -1.06227 1.04014 3.12939 1.00930 3.11170 -1.08223 -3.12153 -1.01912 1.07013</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">0.000058 0.000016 0.008731 0.002988</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">-4.315067e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">7 11 8 12 9 15 10 16 9 10 8 9 19 10 20 13 21 22 14 23 24 25 26 27 28 29 30 17 31 32 18 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4537 1.4783 1.4537 1.4783 1.3856 1.4991 1.3856 1.4991 1.2518 1.2518 1.5593 1.543 1.1099 1.543 1.1099 1.5272 1.1126 1.1087 1.5272 1.1126 1.1087 1.1034 1.1036 1.1053 1.1036 1.1034 1.1053 1.5244 1.1052 1.1045 1.5244 1.1052 1.1045 1.1035 1.103 1.1054 1.1035 1.103 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 1 1 13 13 21 2 2 2 14 14 23 11 11 11 25 25 26 12 12 12 28 28 29 3 3 3 17 17 31 4 4 4 18 18 33 15 15 15 35 35 36 16 16 16 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 12 15 16 8 9 19 9 19 19 7 10 20 10 20 20 5 7 7 6 8 8 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">113.7628 113.7633 115.9895 115.9895 105.9108 112.3065 111.9159 112.2703 106.1396 108.1647 105.9106 112.3069 111.9159 112.2711 106.1394 108.1639 124.1592 110.2103 125.6303 124.1592 110.2101 125.6306 106.8557 109.3771 109.479 111.3001 111.0008 108.7931 106.8557 109.3772 109.4788 111.2999 111.0009 108.7932 110.171 110.7665 110.3219 108.3417 108.5344 108.6417 110.7665 110.1711 110.3218 108.3417 108.6417 108.5344 106.6415 108.225 107.6812 112.8086 112.795 108.4639 106.6416 108.2253 107.6807 112.8087 112.795 108.464 111.0522 110.658 109.7751 108.4173 108.3837 108.4812 111.0521 110.6581 109.7751 108.4173 108.3837 108.4812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 11 11 7 7 7 12 12 12 8 8 8 15 15 9 9 9 16 16 10 10 10 1 1 1 9 9 9 19 19 19 1 1 8 8 19 19 2 2 7 7 20 20 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 11 11 11 8 8 8 12 12 12 9 9 15 15 15 10 10 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">8 9 19 13 21 22 7 10 20 14 23 24 5 7 17 31 32 6 8 18 33 34 2 10 20 2 10 20 2 10 20 3 5 3 5 3 5 4 6 4 6 4 6 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">175.4332 -61.6856 60.2031 -174.0492 -53.4579 65.6614 175.433 -61.6847 60.2032 -174.0448 -53.4536 65.6657 -7.6316 172.5094 -176.4687 61.9043 -55.1561 -7.62 172.4988 -176.4749 61.8977 -55.1627 -152.6729 84.4221 -33.5603 84.423 -38.482 -156.4644 -33.5602 -156.4651 85.5525 147.7035 -32.153 -93.0734 87.0701 23.7028 -156.1537 147.7209 -32.1582 -93.0555 87.0654 23.7205 -156.1586 -59.0716 60.7854 -178.8845 -178.4268 -58.5699 61.7603 60.2381 -179.905 -59.5748 60.7857 -59.0713 -178.8842 -58.5696 -178.4266 61.7605 -179.9048 60.2381 -59.5747 -60.8333 59.6254 179.3321 57.8399 178.2985 -61.9948 -178.8332 -58.3745 61.3321 -60.8337 59.6248 179.3316 57.8398 178.2984 -61.9949 -178.8331 -58.3745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.6999"
                                 y3="-0.5844"
                                 z3="-1.1911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.6998"
                                 y3="0.5840"
                                 z3="-1.1913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1854"
                                 y3="-1.6797"
                                 z3="0.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.1854"
                                 y3="1.6799"
                                 z3="0.6138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.0644"
                                 y3="-1.7907"
                                 z3="1.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="1.0644" y3="1.7908" z3="1.1064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3061"
                                 y3="-0.7015"
                                 z3="-0.9325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3061"
                                 y3="0.7013"
                                 z3="-0.9327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1394"
                                 y3="-1.4438"
                                 z3="0.3834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1394"
                                 y3="1.4439"
                                 z3="0.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2318"
                                 y3="-1.7857"
                                 z3="-1.7323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2317"
                                 y3="1.7851"
                                 z3="-1.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7126"
                                 y3="-1.5994"
                                 z3="-1.9849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7126"
                                 y3="1.5986"
                                 z3="-1.9855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4842"
                                 y3="-2.3975"
                                 z3="1.8152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4841"
                                 y3="2.3981"
                                 z3="1.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9837"
                                 y3="-2.5757"
                                 z3="1.9231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.9835"
                                 y3="2.5766"
                                 z3="1.9225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1662"
                                 y3="-1.3037"
                                 z3="-1.7205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.1663"
                                 y3="1.3034"
                                 z3="-1.7208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7347"
                                 y3="-2.0134"
                                 z3="-2.6824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0849"
                                 y3="-2.6292"
                                 z3="-1.0504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7346"
                                 y3="2.0128"
                                 z3="-2.6828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.0849"
                                 y3="2.6288"
                                 z3="-1.0510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2348"
                                 y3="-1.3604"
                                 z3="-1.0526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8852"
                                 y3="-0.7626"
                                 z3="-2.6699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1534"
                                 y3="-2.5034"
                                 z3="-2.4143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.8850"
                                 y3="0.7617"
                                 z3="-2.6704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.2348"
                                 y3="1.3597"
                                 z3="-1.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.1533"
                                 y3="2.5026"
                                 z3="-2.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.9958"
                                 y3="-3.3779"
                                 z3="1.7861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1157"
                                 y3="-1.8326"
                                 z3="2.6788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.9956"
                                 y3="3.3784"
                                 z3="1.7854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.1158"
                                 y3="1.8333"
                                 z3="2.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.3698"
                                 y3="-3.1237"
                                 z3="1.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.4871"
                                 y3="-1.6032"
                                 z3="1.9339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.2485"
                                 y3="-3.1210"
                                 z3="2.8333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.3695"
                                 y3="3.1243"
                                 z3="1.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.4871"
                                 y3="1.6042"
                                 z3="1.9335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.2482"
                                 y3="3.1222"
                                 z3="2.8325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3685147 0.3089260 0.2658976</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.7835 -97.2957 -99.8326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8619 0.0003 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.8129 4.6749 2.1380 -4.8619 0.0003 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0113 0.0087 10.0292 -0.0144 -0.0058 0.9266 0.0047 0.0029 1.1709 -36.5877</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3011.4496 -2155.7936 -1556.3592 23.9926 0.0259 -29.6679 0.0207 0.0089 -0.0106 -832.2270 -738.3913 -588.2400 0.0036 -0.0046 -29.0048</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.640713"
                                 y3="-0.735716"
                                 z3="-1.224493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.640875"
                                 y3="0.735656"
                                 z3="-1.224693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.290682"
                                 y3="-2.071029"
                                 z3="0.419482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.290719"
                                 y3="2.071141"
                                 z3="0.418962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.708718"
                                 y3="-1.44935"
                                 z3="1.444592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.708796"
                                 y3="1.450045"
                                 z3="1.444199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.225054"
                                 y3="-0.746403"
                                 z3="-0.894246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.225214"
                                 y3="0.746444"
                                 z3="-0.894462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.056572"
                                 y3="-1.441921"
                                 z3="0.453975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.056436"
                                 y3="1.44238"
                                 z3="0.453539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.227013"
                                 y3="-2.084177"
                                 z3="-1.376959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.227193"
                                 y3="2.084066"
                                 z3="-1.377556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.661185"
                                 y3="-1.890901"
                                 z3="-1.865023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.661332"
                                 y3="1.890631"
                                 z3="-1.865655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.773925"
                                 y3="-2.641187"
                                 z3="1.718972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.774073"
                                 y3="2.641429"
                                 z3="1.718353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.170327"
                                 y3="-3.19518"
                                 z3="1.460241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.170574"
                                 y3="3.195128"
                                 z3="1.459523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.379083"
                                 y3="-1.250996"
                                 z3="-1.676747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.378916"
                                 y3="1.250804"
                                 z3="-1.67712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.625955"
                                 y3="-2.667385"
                                 z3="-2.109435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.206923"
                                 y3="-2.608648"
                                 z3="-0.400337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.626105"
                                 y3="2.667091"
                                 z3="-2.110153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.207171"
                                 y3="2.608795"
                                 z3="-0.401071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232058"
                                 y3="-1.287227"
                                 z3="-1.138998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6766"
                                 y3="-1.370174"
                                 z3="-2.837882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.162685"
                                 y3="-2.869146"
                                 z3="-1.979916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.676677"
                                 y3="1.369649"
                                 z3="-2.838379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.232238"
                                 y3="1.287136"
                                 z3="-1.139507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.162845"
                                 y3="2.868836"
                                 z3="-1.980835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.05798"
                                 y3="-3.418258"
                                 z3="2.043002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.76806"
                                 y3="-1.827047"
                                 z3="2.46535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.05827"
                                 y3="3.418681"
                                 z3="2.042265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.768068"
                                 y3="1.827407"
                                 z3="2.464859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.145733"
                                 y3="-3.991182"
                                 z3="0.696349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.846825"
                                 y3="-2.397345"
                                 z3="1.110481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.582871"
                                 y3="-3.620255"
                                 z3="2.393512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.146114"
                                 y3="3.991013"
                                 z3="0.695505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.846926"
                                 y3="2.397117"
                                 z3="1.109882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.583202"
                                 y3="3.620278"
                                 z3="2.392723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 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 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.596353 0.000000 3.616461 3.271609 0.000000 3.271373 3.616541 4.880697 0.000000 2.915802 4.173718 2.331295 3.712748 0.000000 4.173687 2.915838 3.713031 2.331294 3.227358 0.000000 1.453708 2.405698 2.403741 3.286139 2.489624 3.341375 0.000000 2.405702 1.453708 3.286309 2.403738 3.341394 2.489627 1.559273 0.000000 2.489328 3.173292 1.385639 3.762715 1.251817 3.125606 1.542971 2.575978 0.000000 3.173299 2.489335 3.762968 1.385638 3.125662 1.251817 2.575991 1.542971 2.886514 0.000000 1.478290 4.789071 3.949880 4.622624 3.266401 5.391534 2.455706 3.776061 2.996594 4.527553 0.000000 4.789081 1.478292 4.622901 3.950108 5.391579 3.266468 3.776065 2.455715 4.527548 2.996604 6.100345 0.000000 2.413926 5.951526 5.456409 5.151065 4.457082 6.419471 3.749570 4.796006 4.404662 5.429614 1.527223 7.121165 0.000000 5.951509 2.413928 5.151367 5.456635 6.419544 4.457210 4.795997 3.749572 5.429630 4.404701 7.121133 1.527223 8.241313 0.000000 4.894339 4.481732 1.499092 5.769584 2.767540 4.236529 3.796713 4.550229 2.446989 4.650490 5.089455 5.667623 6.553501 6.078588 0.000000 4.481432 4.894422 5.769493 1.499092 4.236083 2.767525 4.550004 3.796698 4.650125 2.446988 5.667228 5.089739 6.078140 6.553811 6.363514 0.000000 6.033479 4.999956 2.424863 6.979924 4.253841 5.257139 4.802992 5.454788 3.712406 5.738677 6.198009 6.067374 7.708961 6.096568 1.524398 7.653739 0.000000 4.999595 6.033578 6.979750 2.424865 5.256628 4.253829 5.454538 4.802986 5.738277 3.712410 6.066878 6.198336 6.095982 7.709310 7.653624 1.524399 9.002392 0.000000 2.132984 2.396509 2.428506 4.268117 3.311406 4.140608 1.109912 2.150677 2.163433 3.461512 2.752417 3.824613 4.094960 4.547380 3.925445 5.595869 4.627266 6.496482 0.000000 2.396511 2.132985 4.268240 2.428558 4.140614 3.311411 2.150675 1.109913 3.461500 2.163424 3.824612 2.752430 4.547407 4.094940 5.596048 3.925498 6.496687 4.627340 2.614109 0.000000 2.124779 4.799545 3.906128 5.381338 3.867304 5.918835 2.670090 4.069056 3.302080 5.091404 1.112620 6.161063 2.191991 6.985009 5.120212 6.546557 6.002123 7.035082 2.492701 4.134514 0.000000 2.123135 5.164250 3.632407 4.838503 2.644305 5.326981 2.764002 4.173259 2.685984 4.665247 1.108722 6.529772 2.185256 7.538375 4.509953 5.677985 5.720191 6.170213 3.187456 4.457259 1.806099 0.000000 4.799540 2.124782 5.381574 3.906333 5.918842 3.867308 4.069049 2.670072 5.091381 3.302026 6.161058 1.112620 6.985042 2.191990 6.546896 5.120481 7.035520 6.002461 4.134526 2.492688 6.247601 6.741587 0.000000 5.164299 2.123133 4.838802 3.632735 5.327046 2.644400 4.173283 2.764044 4.665242 2.686038 6.529803 1.108721 7.538436 2.185257 5.678432 4.510358 6.170760 5.720641 4.457267 3.187520 6.741620 6.834174 1.806099 0.000000 2.650763 6.212145 5.791707 4.728356 4.372087 6.211088 4.050738 4.905394 4.577537 5.236674 2.170706 7.290025 1.103372 8.540048 6.787712 5.444308 8.074134 5.288721 4.642533 4.645200 3.104571 2.528428 7.134272 7.562221 0.000000 2.674023 5.942427 5.981264 5.304914 5.210967 6.746966 4.009985 4.845731 4.977755 5.643537 2.178394 6.994220 1.103562 8.088469 7.217244 6.361749 8.287637 6.290130 4.220309 4.369395 2.533483 3.104094 6.704310 7.509261 1.789307 0.000000 3.388589 6.873592 6.011100 6.197519 5.066849 7.356039 4.603222 5.788295 5.075719 6.432126 2.174065 8.107262 1.105290 9.158809 6.998362 7.053304 8.106420 7.041978 4.830940 5.602016 2.548035 2.527436 8.011053 8.548430 1.792881 1.794241 0.000000 5.942376 2.674027 5.305176 5.981420 6.747021 5.211071 4.845703 4.009962 5.643553 4.977766 6.994156 2.178394 8.088438 1.103562 6.362131 7.217473 6.290643 8.287894 4.369359 4.220247 6.704246 7.509171 2.533479 3.104094 8.514399 7.847122 8.953209 0.000000 6.212142 2.650764 4.728686 5.791938 6.211198 4.372267 4.905394 4.050758 5.236710 4.577622 7.289997 2.170707 8.540048 1.103373 5.444807 6.788022 5.289376 8.074467 4.645163 4.642531 7.134243 7.562163 3.104570 2.528432 8.847127 8.514429 9.405089 1.789307 0.000000 6.873582 3.388590 6.197831 6.011381 7.356114 5.066980 5.788289 4.603227 6.432139 5.075755 8.107237 2.174065 9.158819 1.105291 7.053783 6.998765 7.042612 8.106884 5.601994 4.830928 8.011023 8.548378 2.548034 2.527437 9.405103 8.953248 10.111325 1.794241 1.792881 0.000000 5.015525 5.317198 2.122497 6.187681 2.712179 4.917405 4.172818 5.164004 2.726487 5.233939 4.926163 6.583529 6.314744 7.087972 1.105176 6.696695 2.202586 7.871340 4.358263 6.140368 5.001005 4.157519 7.389380 6.604506 6.530767 7.101685 6.613678 7.321852 6.507305 8.084492 0.000000 5.140591 4.494445 2.114945 5.360942 2.705371 3.592231 4.053046 4.504616 2.668921 4.250331 5.548880 5.502321 6.944992 6.013586 1.104508 5.750824 2.201906 7.115057 4.406593 5.589520 5.757966 4.962212 6.415033 5.299611 7.020267 7.614284 7.484657 6.480064 5.363330 6.896004 1.792916 0.000000 5.316950 5.015677 6.187722 2.122500 4.917024 2.712145 5.163842 4.172834 5.233640 2.726442 6.583198 4.926524 7.087575 6.315174 6.696853 1.105175 7.871654 2.202587 6.140269 4.358329 7.389119 6.604120 5.001332 4.157993 6.506837 7.321517 8.084064 7.102038 6.531204 6.614205 7.156972 5.973675 0.000000 4.494123 5.140584 5.360720 2.114938 3.591699 2.705365 4.504329 4.052985 4.249879 2.668958 5.501881 5.549067 6.013118 6.945195 5.750686 1.104508 7.115011 2.201905 5.589251 4.406609 6.414634 5.299107 5.758143 4.962524 5.362834 6.479667 6.895494 7.614403 7.020471 7.484952 5.973400 5.085197 1.792917 0.000000 6.098996 5.319585 2.684186 7.517367 4.677346 6.008735 4.941739 5.788368 4.012529 6.311611 6.066438 6.484862 7.570068 6.436259 2.179473 8.321088 1.103520 9.597980 4.560104 6.747957 5.691561 5.636048 7.383652 6.756103 8.069180 8.118171 7.863480 6.443191 5.693110 7.433820 2.549594 3.116220 8.625033 7.818506 0.000000 6.190815 4.487198 2.667926 6.843970 4.665115 4.976043 4.829569 5.198007 3.963566 5.514572 6.570916 5.375554 8.091991 5.222886 2.174082 7.573193 1.102960 8.980060 4.594343 6.239920 6.355478 6.243003 6.399421 5.480392 8.459366 8.558422 8.597988 5.460100 4.334327 6.114635 3.112799 2.546012 7.665138 7.156109 1.789791 0.000000 6.978277 5.986377 3.398680 7.748724 4.902144 5.905036 5.793848 6.415037 4.576213 6.529803 7.094416 6.971234 8.579168 6.965381 2.164686 8.268094 1.105385 9.640063 5.696021 7.482849 6.950997 6.507738 7.977634 6.964432 8.887900 9.226607 8.926627 7.230535 6.081644 7.847266 2.557095 2.552312 8.438613 7.636404 1.791379 1.792024 0.000000 5.319266 6.099162 7.517294 2.684190 6.008293 4.677328 5.788179 4.941769 6.311285 4.012505 6.484427 6.066833 6.435722 7.570500 8.321079 2.179471 9.598106 1.103520 6.747833 4.560206 7.383281 6.755626 5.691973 5.636547 5.692495 6.442714 7.433242 8.118520 8.069591 7.864030 8.624817 7.818650 2.549592 3.116219 10.163798 9.480745 10.300189 0.000000 4.486795 6.190852 6.843683 2.667925 4.975509 4.665117 5.197711 4.829538 5.514139 3.963600 5.374989 6.571170 5.222228 8.092236 7.572943 2.174084 8.979888 1.102960 6.239646 4.594399 6.398899 5.479787 6.355751 6.243386 4.333611 5.459518 6.113926 8.558567 8.459592 8.598342 7.664686 7.156041 3.112800 2.546013 9.480435 9.065356 9.646676 1.789790 0.000000 5.986000 6.978376 7.748510 3.398682 5.904468 4.902128 6.414766 5.793836 6.529361 4.576216 6.970693 7.094762 6.964738 8.579553 8.267932 2.164687 9.640029 1.105385 7.482620 5.696093 7.977152 6.963824 6.951355 6.508210 6.080927 7.229977 7.846553 9.226896 8.888268 8.927145 8.438238 7.636401 2.557097 2.552313 10.300028 9.646825 10.187145 1.791379 1.792024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3519960 0.3035349 0.2345042</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= 216 216 216 216 216 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 10417 LenP2D= 32340.</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= 224 RedAO= T EigKep= 2.70D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 217 217 217 217 MxSgAt= 40 MxSgA2= 40.</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">-920.164777833269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.310069692845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145291859576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.428279326922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118209634077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.628002604340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.800276722582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.561018884441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.933016280102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.613905628943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052886744502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629218775924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015313146981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629813933984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000595158060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629822251949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008317966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960187632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137935683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960553321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960450417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960605538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960620174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960620261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960620318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.629960620322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-920.629960620</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.177343582605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.173005961804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826171247290e+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=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   402653184 MDV=    84948739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948739 LenY=    84898122</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.00483014e-05 7.40493302e-05 -4.07034364e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 8 8 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">-0.007988168 0.025662858 -0.001697138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007996693 -0.025673157 -0.001687721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006770988 0.006221474 -0.016722626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006758971 -0.006202310 -0.016707894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024267376 -0.013238932 0.026659807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024214352 0.013215234 0.026591719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768703 0.000314563 0.001342598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004684953 -0.000297468 0.001367547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017000559 0.010665632 -0.019228724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016955664 -0.010657274 -0.019170194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016870426 -0.016169459 -0.009580320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016978697 0.016205041 -0.009624088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004202933 0.005905511 0.002072528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004110663 -0.005848321 0.002082789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012598584 -0.013935654 0.025686856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012594330 0.013927958 0.025566249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004979296 0.004136279 -0.007044555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014534 -0.004169008 -0.007048459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010595490 -0.000016931 -0.006077939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010573449 -0.000007731 -0.006056971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007322846 -0.004206408 -0.009715977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002596285 -0.007616739 0.006634171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007328246 0.004192751 -0.009721820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002580288 0.007605241 0.006637742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464233 -0.000287954 0.005588170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688536 0.003985566 -0.005091008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002471772 -0.005953559 -0.002730331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688187 -0.003991742 -0.005096712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479270 0.000288572 0.005594386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472599 0.005925809 -0.002719178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006873910 -0.004692648 0.001619510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005890973 0.001411847 0.005015737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006896523 0.004703870 0.001623013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005919800 -0.001438885 0.005077932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002446394 -0.004553517 -0.004013825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002585625 0.005227411 0.001560461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586131 -0.003426395 0.005723994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443519 0.004573832 -0.004025524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002584267 -0.005226495 0.001573720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000603636 0.003441139 0.005742076</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026659807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009970476</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655814644254</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655943614824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128970570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655937869546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005745278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655944658458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006788912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655876605333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068053125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655876553382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655876893170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655876963620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655877024042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655877024326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655877024364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655877024383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-920.655877024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.163748534087e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.096909557525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.789203781413e+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=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   402653184 MDV=    84948739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948739 LenY=    84898122</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.163748534087D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5561.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T14:15:50.000+02:00</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="40">O O O O O O 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.13240 0.85932 0.94496 0.93011 0.99707 1.07451 1.33551 0.22860 0.30240 0.46287 1.13240 0.85932 0.94495 0.93011 0.99707 1.07452 1.33551 0.22860 0.30242 0.46286 1.13243 0.85921 0.95524 0.89549 1.10026 1.17879 1.12986 0.26985 0.38203 0.34222 1.13243 0.85921 0.95524 0.89549 1.10019 1.17883 1.12988 0.26979 0.38206 0.34224 1.13254 0.85912 0.97577 0.86318 1.15475 1.10212 1.11716 0.35700 0.39964 0.27637 1.13254 0.85912 0.97577 0.86318 1.15481 1.10211 1.11712 0.35702 0.39963 0.27636 1.17441 0.81389 0.74271 0.60882 0.76331 0.89097 0.90619 0.00191 0.09021 0.13459 1.17441 0.81389 0.74271 0.60883 0.76331 0.89095 0.90622 0.00191 0.09019 0.13461 1.17464 0.81384 0.80624 0.27109 0.78519 0.76125 0.89078 0.08525 0.14989 0.04513 1.17464 0.81384 0.80624 0.27109 0.78520 0.76127 0.89076 0.08524 0.14990 0.04513 1.17443 0.81422 0.74737 0.60509 0.88366 0.73735 0.95878 0.05465 0.07648 0.16388 1.17443 0.81422 0.74737 0.60509 0.88366 0.73737 0.95876 0.05465 0.07649 0.16387 1.17423 0.81435 0.72683 0.68241 0.86686 0.92315 0.92711 0.13140 0.20871 0.22724 1.17423 0.81435 0.72683 0.68241 0.86687 0.92315 0.92711 0.13141 0.20870 0.22724 1.17444 0.81421 0.75098 0.60567 0.90322 0.92943 0.74177 0.07467 0.15302 0.08085 1.17444 0.81421 0.75098 0.60567 0.90320 0.92942 0.74180 0.07464 0.15303 0.08087 1.17421 0.81437 0.72634 0.68295 0.87002 0.92605 0.92533 0.13417 0.21620 0.20539 1.17421 0.81437 0.72634 0.68296 0.87001 0.92606 0.92533 0.13415 0.21622 0.20539 0.50674 0.24370 0.50674 0.24370 0.51536 0.29748 0.51429 0.26432 0.51536 0.29748 0.51429 0.26431 0.50819 0.25716 0.50913 0.26594 0.50808 0.28815 0.50913 0.26594 0.50819 0.25716 0.50808 0.28815 0.51312 0.26264 0.51163 0.24602 0.51312 0.26264 0.51163 0.24602 0.50902 0.26481 0.50808 0.25305 0.50732 0.28317 0.50902 0.26481 0.50808 0.25305 0.50732 0.28317</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O 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="40">-0.267754 -0.267764 -0.245376 -0.245368 -0.237659 -0.237656 -0.127026 -0.127024 0.216710 0.216696 -0.215907 -0.215907 -0.682290 -0.682290 -0.228256 -0.228256 -0.675036 -0.675039 0.249564 0.249553 0.187161 0.221393 0.187159 0.221398 0.234651 0.224931 0.203768 0.224930 0.234652 0.203768 0.224247 0.242343 0.224246 0.242349 0.226165 0.238872 0.209510 0.226164 0.238873 0.209509</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.93269737e-05 -2.14105813e-04 -3.04055331e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -0.0005 -0.7728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7728</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.9345 -91.6586 -106.0917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4969 -0.0004 -0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0396 8.2363 -6.1968 -2.4969 -0.0004 -0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0081 -0.0157 0.7603 -0.0087 -0.0031 9.2264 0.0070 -0.0087 10.0414 -38.8800</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3054.2840 -2710.2758 -1335.1876 155.1629 0.0239 114.2370 0.1163 0.0456 0.1077 -899.1599 -715.4923 -641.2709 0.0321 -0.0003 5.3057</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">-920.655877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.569E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.602E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5163602,6.1235038,-4.6071436,-1.8563576,-0.0003336,-0.0023652</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000493 -0.0002141 -0.3040553</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="-1.64071261"
                        y3="-0.73571602"
                        z3="-1.22449299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017337 0.000006987 0.000014205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018835 -0.000007948 0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000119735 0.000024471 0.000045031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000112969 -0.000013238 0.000039749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039243 0.000013312 0.000039874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047787 -0.000000320 0.000034841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020747 0.000025965 -0.000030045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024580 -0.000010311 -0.000038314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000041060 -0.000048004 -0.000016245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020878 0.000011826 -0.000001788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007439 0.000047203 -0.000010758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008437 -0.000049150 -0.000010838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008139 0.000030490 -0.000005951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008088 -0.000030269 -0.000005775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029350 -0.000014296 -0.000078228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000028904 0.000013560 -0.000078178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009003 -0.000000993 -0.000035229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008496 0.000001019 -0.000036117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020687 0.000009722 -0.000001404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000019902 -0.000009821 -0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018118 -0.000022852 -0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005688 -0.000020759 0.000017527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018242 0.000022713 -0.000002911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006125 0.000021150 0.000018122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004047 -0.000006947 0.000008120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006663 -0.000005486 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002753 -0.000016866 0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006588 0.000005486 -0.000004881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004149 0.000006923 0.000008128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002671 0.000016828 0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000013226 0.000007566 0.000026881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004655 0.000012151 0.000007792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000013143 -0.000007347 0.000027009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004433 -0.000012581 0.000007787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005776 -0.000004170 0.000004822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000612 0.000007806 0.000005895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001456 0.000000621 0.000018063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005656 0.000004237 0.000004929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000432 -0.000007970 0.000005974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001407 -0.000000709 0.000018300</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64087503"
                        y3="0.73565555"
                        z3="-1.22469269"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.29068237"
                        y3="-2.07102875"
                        z3="0.41948221"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.29071931"
                        y3="2.07114077"
                        z3="0.41896183"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.70871837"
                        y3="-1.44935021"
                        z3="1.44459174"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.7087958"
                        y3="1.45004532"
                        z3="1.4441992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22505423"
                        y3="-0.74640307"
                        z3="-0.89424578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22521378"
                        y3="0.74644397"
                        z3="-0.89446178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.056572"
                        y3="-1.44192117"
                        z3="0.45397503"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05643587"
                        y3="1.44237994"
                        z3="0.45353946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22701277"
                        y3="-2.08417748"
                        z3="-1.37695942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22719343"
                        y3="2.08406645"
                        z3="-1.37755582"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.66118483"
                        y3="-1.89090108"
                        z3="-1.8650232"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.66133189"
                        y3="1.89063121"
                        z3="-1.86565528"/>
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                        id="a15"
                        x3="1.77392521"
                        y3="-2.64118655"
                        z3="1.71897187"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.77407327"
                        y3="2.64142854"
                        z3="1.7183534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.17032747"
                        y3="-3.19517975"
                        z3="1.46024082"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.17057406"
                        y3="3.19512822"
                        z3="1.45952307"/>
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                        x3="0.37908334"
                        y3="-1.25099555"
                        z3="-1.6767469"/>
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                        id="a20"
                        x3="-0.37891639"
                        y3="1.25080423"
                        z3="-1.67711961"/>
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                        x3="-1.62595504"
                        y3="-2.66738506"
                        z3="-2.10943541"/>
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                        id="a22"
                        x3="-2.20692299"
                        y3="-2.60864847"
                        z3="-0.40033669"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6261046"
                        y3="2.6670907"
                        z3="-2.11015259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.20717057"
                        y3="2.60879488"
                        z3="-0.40107139"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23205833"
                        y3="-1.28722717"
                        z3="-1.13899832"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.67660026"
                        y3="-1.3701742"
                        z3="-2.83788204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.16268506"
                        y3="-2.86914641"
                        z3="-1.97991571"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.67667739"
                        y3="1.36964936"
                        z3="-2.83837876"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.23223796"
                        y3="1.28713646"
                        z3="-1.13950705"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.16284521"
                        y3="2.86883629"
                        z3="-1.98083472"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.05797975"
                        y3="-3.41825833"
                        z3="2.04300179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.76805971"
                        y3="-1.82704661"
                        z3="2.46535022"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.05827036"
                        y3="3.41868051"
                        z3="2.04226456"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.76806779"
                        y3="1.82740699"
                        z3="2.46485941"/>
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                        id="a35"
                        x3="3.14573259"
                        y3="-3.99118191"
                        z3="0.69634883"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.8468251"
                        y3="-2.39734501"
                        z3="1.11048098"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.58287084"
                        y3="-3.62025539"
                        z3="2.3935121"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.14611436"
                        y3="3.99101338"
                        z3="0.6955046"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8469258"
                        y3="2.39711748"
                        z3="1.10988235"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.58320233"
                        y3="3.62027796"
                        z3="2.39272271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 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 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jun-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.64071"
                        y3="-0.73572"
                        z3="-1.22449"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.64088"
                        y3="0.73566"
                        z3="-1.22469"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.29068"
                        y3="-2.07103"
                        z3="0.41948"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.29072"
                        y3="2.07114"
                        z3="0.41896"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.70872"
                        y3="-1.44935"
                        z3="1.44459"/>
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                        id="a6"
                        x3="0.7088"
                        y3="1.45005"
                        z3="1.4442"/>
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                        id="a7"
                        x3="-0.22505"
                        y3="-0.7464"
                        z3="-0.89425"/>
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                        id="a8"
                        x3="0.22521"
                        y3="0.74644"
                        z3="-0.89446"/>
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                        id="a9"
                        x3="0.05657"
                        y3="-1.44192"
                        z3="0.45398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05644"
                        y3="1.44238"
                        z3="0.45354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22701"
                        y3="-2.08418"
                        z3="-1.37696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.22719"
                        y3="2.08407"
                        z3="-1.37756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.66119"
                        y3="-1.8909"
                        z3="-1.86502"/>
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                        id="a14"
                        x3="3.66133"
                        y3="1.89063"
                        z3="-1.86566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.77393"
                        y3="-2.64119"
                        z3="1.71897"/>
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                        id="a16"
                        x3="-1.77407"
                        y3="2.64143"
                        z3="1.71835"/>
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                        id="a17"
                        x3="3.17033"
                        y3="-3.19518"
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                        id="a18"
                        x3="-3.17057"
                        y3="3.19513"
                        z3="1.45952"/>
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                        x3="0.37908"
                        y3="-1.2510"
                        z3="-1.67675"/>
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                        id="a20"
                        x3="-0.37892"
                        y3="1.2508"
                        z3="-1.67712"/>
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                        id="a21"
                        x3="-1.62596"
                        y3="-2.66739"
                        z3="-2.10943"/>
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                        id="a22"
                        x3="-2.20692"
                        y3="-2.60865"
                        z3="-0.40034"/>
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                        id="a23"
                        x3="1.62611"
                        y3="2.66709"
                        z3="-2.11015"/>
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                        id="a24"
                        x3="2.20717"
                        y3="2.6088"
                        z3="-0.40107"/>
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                        id="a25"
                        x3="-4.23206"
                        y3="-1.28723"
                        z3="-1.1390"/>
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                        id="a26"
                        x3="-3.6766"
                        y3="-1.37017"
                        z3="-2.83788"/>
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                        id="a27"
                        x3="-4.16268"
                        y3="-2.86915"
                        z3="-1.97992"/>
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                        id="a28"
                        x3="3.67668"
                        y3="1.36965"
                        z3="-2.83838"/>
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                        id="a29"
                        x3="4.23224"
                        y3="1.28714"
                        z3="-1.13951"/>
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                        id="a30"
                        x3="4.16284"
                        y3="2.86884"
                        z3="-1.98084"/>
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                        id="a31"
                        x3="1.05798"
                        y3="-3.41826"
                        z3="2.0430"/>
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                        id="a32"
                        x3="1.76806"
                        y3="-1.82705"
                        z3="2.46535"/>
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                        id="a33"
                        x3="-1.05827"
                        y3="3.41868"
                        z3="2.04226"/>
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                        id="a34"
                        x3="-1.76807"
                        y3="1.82741"
                        z3="2.46486"/>
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                        id="a35"
                        x3="3.14573"
                        y3="-3.99118"
                        z3="0.69635"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.84683"
                        y3="-2.39735"
                        z3="1.11048"/>
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                        id="a37"
                        x3="3.58287"
                        y3="-3.62026"
                        z3="2.39351"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.14611"
                        y3="3.99101"
                        z3="0.69551"/>
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                        id="a39"
                        x3="-3.84693"
                        y3="2.39712"
                        z3="1.10988"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.5832"
                        y3="3.62028"
                        z3="2.39272"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 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 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/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-30394.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=000096236-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000096236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 16 16 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="40">15.9949146 15.9949146 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 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="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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">0.000205 0.000055 0.085726 0.027442</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.515850e-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">1470.6750716691</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.640713"
                                 y3="-0.735716"
                                 z3="-1.224493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.640875"
                                 y3="0.735656"
                                 z3="-1.224693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.290682"
                                 y3="-2.071029"
                                 z3="0.419482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.290719"
                                 y3="2.071141"
                                 z3="0.418962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.708718"
                                 y3="-1.44935"
                                 z3="1.444592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.708796"
                                 y3="1.450045"
                                 z3="1.444199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.225054"
                                 y3="-0.746403"
                                 z3="-0.894246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.225214"
                                 y3="0.746444"
                                 z3="-0.894462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.056572"
                                 y3="-1.441921"
                                 z3="0.453975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.056436"
                                 y3="1.44238"
                                 z3="0.453539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.227013"
                                 y3="-2.084177"
                                 z3="-1.376959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.227193"
                                 y3="2.084066"
                                 z3="-1.377556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.661185"
                                 y3="-1.890901"
                                 z3="-1.865023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.661332"
                                 y3="1.890631"
                                 z3="-1.865655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.773925"
                                 y3="-2.641187"
                                 z3="1.718972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.774073"
                                 y3="2.641429"
                                 z3="1.718353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.170327"
                                 y3="-3.19518"
                                 z3="1.460241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.170574"
                                 y3="3.195128"
                                 z3="1.459523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.379083"
                                 y3="-1.250996"
                                 z3="-1.676747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.378916"
                                 y3="1.250804"
                                 z3="-1.67712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.625955"
                                 y3="-2.667385"
                                 z3="-2.109435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.206923"
                                 y3="-2.608648"
                                 z3="-0.400337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.626105"
                                 y3="2.667091"
                                 z3="-2.110153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.207171"
                                 y3="2.608795"
                                 z3="-0.401071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232058"
                                 y3="-1.287227"
                                 z3="-1.138998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6766"
                                 y3="-1.370174"
                                 z3="-2.837882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.162685"
                                 y3="-2.869146"
                                 z3="-1.979916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.676677"
                                 y3="1.369649"
                                 z3="-2.838379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.232238"
                                 y3="1.287136"
                                 z3="-1.139507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.162845"
                                 y3="2.868836"
                                 z3="-1.980835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.05798"
                                 y3="-3.418258"
                                 z3="2.043002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.76806"
                                 y3="-1.827047"
                                 z3="2.46535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.05827"
                                 y3="3.418681"
                                 z3="2.042265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.768068"
                                 y3="1.827407"
                                 z3="2.464859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.145733"
                                 y3="-3.991182"
                                 z3="0.696349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.846825"
                                 y3="-2.397345"
                                 z3="1.110481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.582871"
                                 y3="-3.620255"
                                 z3="2.393512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.146114"
                                 y3="3.991013"
                                 z3="0.695505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.846926"
                                 y3="2.397117"
                                 z3="1.109882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.583202"
                                 y3="3.620278"
                                 z3="2.392723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 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 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.596353 0.000000 3.616461 3.271609 0.000000 3.271374 3.616541 4.880697 0.000000 2.915802 4.173718 2.331295 3.712748 0.000000 4.173687 2.915837 3.713031 2.331294 3.227358 0.000000 1.453708 2.405698 2.403741 3.286139 2.489624 3.341375 0.000000 2.405702 1.453707 3.286309 2.403738 3.341394 2.489627 1.559273 0.000000 2.489329 3.173292 1.385639 3.762715 1.251817 3.125605 1.542971 2.575978 0.000000 3.173299 2.489334 3.762968 1.385637 3.125662 1.251817 2.575991 1.542971 2.886514 0.000000 1.478290 4.789071 3.949880 4.622623 3.266401 5.391533 2.455706 3.776061 2.996593 4.527553 0.000000 4.789081 1.478291 4.622901 3.950107 5.391579 3.266468 3.776064 2.455714 4.527547 2.996603 6.100344 0.000000 2.413926 5.951526 5.456409 5.151065 4.457082 6.419471 3.749571 4.796006 4.404663 5.429614 1.527223 7.121164 0.000000 5.951510 2.413928 5.151367 5.456635 6.419544 4.457210 4.795996 3.749572 5.429630 4.404701 7.121133 1.527224 8.241313 0.000000 4.894339 4.481733 1.499092 5.769584 2.767540 4.236529 3.796713 4.550229 2.446990 4.650490 5.089455 5.667623 6.553501 6.078588 0.000000 4.481432 4.894421 5.769493 1.499092 4.236083 2.767525 4.550004 3.796698 4.650125 2.446988 5.667227 5.089738 6.078140 6.553811 6.363515 0.000000 6.033479 4.999957 2.424863 6.979923 4.253840 5.257139 4.802992 5.454788 3.712406 5.738677 6.198009 6.067374 7.708961 6.096568 1.524398 7.653739 0.000000 4.999595 6.033578 6.979749 2.424865 5.256628 4.253829 5.454538 4.802986 5.738277 3.712410 6.066877 6.198336 6.095982 7.709310 7.653624 1.524398 9.002392 0.000000 2.132985 2.396510 2.428506 4.268118 3.311406 4.140608 1.109911 2.150677 2.163433 3.461513 2.752417 3.824613 4.094959 4.547380 3.925446 5.595870 4.627266 6.496482 0.000000 2.396511 2.132985 4.268240 2.428559 4.140614 3.311412 2.150675 1.109912 3.461500 2.163424 3.824612 2.752430 4.547407 4.094939 5.596049 3.925498 6.496686 4.627340 2.614109 0.000000 2.124779 4.799545 3.906128 5.381338 3.867304 5.918835 2.670090 4.069056 3.302080 5.091404 1.112620 6.161062 2.191991 6.985008 5.120212 6.546557 6.002123 7.035081 2.492700 4.134514 0.000000 2.123135 5.164250 3.632407 4.838502 2.644306 5.326980 2.764002 4.173259 2.685984 4.665247 1.108722 6.529771 2.185256 7.538374 4.509953 5.677985 5.720191 6.170212 3.187455 4.457259 1.806098 0.000000 4.799540 2.124782 5.381574 3.906333 5.918843 3.867308 4.069049 2.670072 5.091382 3.302026 6.161058 1.112620 6.985042 2.191990 6.546897 5.120481 7.035521 6.002461 4.134527 2.492688 6.247602 6.741587 0.000000 5.164299 2.123133 4.838803 3.632735 5.327046 2.644400 4.173283 2.764044 4.665242 2.686038 6.529803 1.108722 7.538436 2.185257 5.678432 4.510358 6.170760 5.720641 4.457268 3.187520 6.741620 6.834174 1.806100 0.000000 2.650763 6.212145 5.791706 4.728356 4.372087 6.211087 4.050738 4.905394 4.577537 5.236673 2.170705 7.290024 1.103372 8.540048 6.787712 5.444307 8.074133 5.288721 4.642532 4.645200 3.104570 2.528427 7.134273 7.562221 0.000000 2.674023 5.942427 5.981263 5.304914 5.210967 6.746966 4.009985 4.845731 4.977755 5.643536 2.178394 6.994219 1.103562 8.088468 7.217244 6.361749 8.287636 6.290130 4.220308 4.369395 2.533483 3.104093 6.704310 7.509261 1.789307 0.000000 3.388588 6.873592 6.011099 6.197519 5.066849 7.356038 4.603222 5.788295 5.075719 6.432126 2.174065 8.107261 1.105290 9.158809 6.998362 7.053304 8.106420 7.041977 4.830940 5.602016 2.548035 2.527436 8.011053 8.548430 1.792881 1.794241 0.000000 5.942375 2.674027 5.305176 5.981420 6.747020 5.211070 4.845703 4.009962 5.643552 4.977765 6.994156 2.178394 8.088438 1.103562 6.362132 7.217472 6.290643 8.287894 4.369359 4.220247 6.704246 7.509171 2.533479 3.104094 8.514398 7.847121 8.953208 0.000000 6.212142 2.650764 4.728686 5.791938 6.211197 4.372267 4.905394 4.050757 5.236709 4.577622 7.289997 2.170707 8.540048 1.103372 5.444807 6.788022 5.289376 8.074467 4.645164 4.642530 7.134243 7.562162 3.104571 2.528432 8.847127 8.514428 9.405089 1.789308 0.000000 6.873582 3.388590 6.197831 6.011381 7.356114 5.066979 5.788289 4.603226 6.432138 5.075755 8.107237 2.174065 9.158818 1.105290 7.053784 6.998764 7.042612 8.106884 5.601994 4.830928 8.011023 8.548377 2.548033 2.527437 9.405102 8.953247 10.111325 1.794242 1.792881 0.000000 5.015526 5.317198 2.122497 6.187681 2.712179 4.917405 4.172818 5.164004 2.726487 5.233939 4.926163 6.583528 6.314744 7.087972 1.105175 6.696695 2.202586 7.871340 4.358263 6.140368 5.001005 4.157519 7.389380 6.604506 6.530767 7.101685 6.613678 7.321851 6.507304 8.084491 0.000000 5.140591 4.494445 2.114945 5.360942 2.705371 3.592231 4.053046 4.504616 2.668922 4.250332 5.548879 5.502321 6.944992 6.013586 1.104508 5.750825 2.201905 7.115057 4.406593 5.589520 5.757965 4.962212 6.415034 5.299612 7.020267 7.614284 7.484657 6.480064 5.363329 6.896004 1.792915 0.000000 5.316950 5.015678 6.187723 2.122501 4.917024 2.712145 5.163843 4.172834 5.233640 2.726442 6.583198 4.926524 7.087576 6.315174 6.696854 1.105176 7.871654 2.202588 6.140270 4.358330 7.389119 6.604120 5.001333 4.157994 6.506838 7.321518 8.084065 7.102038 6.531204 6.614205 7.156972 5.973676 0.000000 4.494122 5.140584 5.360720 2.114938 3.591699 2.705366 4.504329 4.052986 4.249879 2.668958 5.501880 5.549066 6.013118 6.945195 5.750686 1.104509 7.115011 2.201905 5.589251 4.406609 6.414633 5.299106 5.758143 4.962524 5.362833 6.479667 6.895493 7.614402 7.020471 7.484951 5.973400 5.085198 1.792917 0.000000 6.098996 5.319586 2.684186 7.517367 4.677346 6.008735 4.941739 5.788369 4.012529 6.311611 6.066438 6.484862 7.570069 6.436259 2.179473 8.321088 1.103519 9.597980 4.560105 6.747957 5.691561 5.636049 7.383652 6.756103 8.069180 8.118171 7.863481 6.443191 5.693110 7.433820 2.549594 3.116220 8.625033 7.818507 0.000000 6.190815 4.487198 2.667926 6.843970 4.665115 4.976043 4.829569 5.198007 3.963566 5.514572 6.570916 5.375554 8.091991 5.222885 2.174082 7.573193 1.102961 8.980060 4.594343 6.239920 6.355478 6.243003 6.399421 5.480392 8.459366 8.558421 8.597988 5.460100 4.334327 6.114635 3.112799 2.546011 7.665138 7.156109 1.789791 0.000000 6.978277 5.986378 3.398680 7.748723 4.902144 5.905036 5.793848 6.415037 4.576213 6.529803 7.094416 6.971233 8.579169 6.965380 2.164686 8.268094 1.105385 9.640062 5.696021 7.482848 6.950997 6.507738 7.977634 6.964432 8.887900 9.226606 8.926627 7.230534 6.081643 7.847266 2.557095 2.552312 8.438613 7.636404 1.791379 1.792024 0.000000 5.319266 6.099162 7.517293 2.684190 6.008293 4.677327 5.788178 4.941768 6.311284 4.012504 6.484427 6.066833 6.435722 7.570500 8.321078 2.179470 9.598105 1.103519 6.747833 4.560206 7.383281 6.755625 5.691973 5.636547 5.692494 6.442714 7.433241 8.118520 8.069591 7.864029 8.624816 7.818649 2.549592 3.116218 10.163797 9.480745 10.300188 0.000000 4.486795 6.190852 6.843683 2.667925 4.975509 4.665117 5.197711 4.829538 5.514138 3.963600 5.374988 6.571170 5.222227 8.092236 7.572943 2.174085 8.979887 1.102961 6.239646 4.594400 6.398898 5.479786 6.355752 6.243387 4.333610 5.459518 6.113925 8.558566 8.459592 8.598342 7.664685 7.156041 3.112802 2.546013 9.480435 9.065356 9.646676 1.789791 0.000000 5.986000 6.978375 7.748510 3.398682 5.904468 4.902128 6.414766 5.793836 6.529361 4.576216 6.970693 7.094762 6.964738 8.579553 8.267932 2.164687 9.640028 1.105385 7.482620 5.696093 7.977152 6.963824 6.951355 6.508210 6.080927 7.229977 7.846553 9.226896 8.888268 8.927145 8.438238 7.636402 2.557097 2.552313 10.300028 9.646825 10.187145 1.791379 1.792025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.96831"
                                 y3="-1.514965"
                                 z3="1.233841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.968385"
                                 y3="1.515377"
                                 z3="1.233544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.215247"
                                 y3="-1.023768"
                                 z3="-0.410082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.215281"
                                 y3="1.023578"
                                 z3="-0.410163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.202534"
                                 y3="-1.600926"
                                 z3="-1.435173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.202697"
                                 y3="1.60089"
                                 z3="-1.435419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.221231"
                                 y3="-0.747413"
                                 z3="0.903501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.221183"
                                 y3="0.747781"
                                 z3="0.903407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.838289"
                                 y3="-1.174727"
                                 z3="-0.444609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.838366"
                                 y3="1.174909"
                                 z3="-0.444705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.718845"
                                 y3="-2.964024"
                                 z3="1.386599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.718949"
                                 y3="2.964462"
                                 z3="1.386115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.02403"
                                 y3="-3.589034"
                                 z3="1.874724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.024148"
                                 y3="3.58951"
                                 z3="1.874153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.932113"
                                 y3="-1.235661"
                                 z3="-1.709498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.932192"
                                 y3="1.235016"
                                 z3="-1.709628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.403553"
                                 y3="-0.932828"
                                 z3="-1.450758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.403577"
                                 y3="0.931984"
                                 z3="-1.450807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.003118"
                                 y3="-0.837767"
                                 z3="1.686055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.003009"
                                 y3="0.838246"
                                 z3="1.686011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.103594"
                                 y3="-3.121808"
                                 z3="2.119144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.414307"
                                 y3="-3.391714"
                                 z3="0.410074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.103483"
                                 y3="3.122361"
                                 z3="2.118644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.414416"
                                 y3="3.392028"
                                 z3="0.409533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.832458"
                                 y3="-3.397578"
                                 z3="1.148625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.322606"
                                 y3="-3.16191"
                                 z3="2.847487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.90674"
                                 y3="-4.682038"
                                 z3="1.989834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.322715"
                                 y3="3.162511"
                                 z3="2.846974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.832572"
                                 y3="3.397941"
                                 z3="1.14808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.90688"
                                 y3="4.682533"
                                 z3="1.989116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.759769"
                                 y3="-2.278177"
                                 z3="-2.033334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.480652"
                                 y3="-0.558302"
                                 z3="-2.456028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.760036"
                                 y3="2.27748"
                                 z3="-2.033734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.48061"
                                 y3="0.557544"
                                 z3="-2.455982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.819596"
                                 y3="-1.611726"
                                 z3="-0.686715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.531524"
                                 y3="0.105415"
                                 z3="-1.101193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.981705"
                                 y3="-1.062125"
                                 z3="-2.383977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.819739"
                                 y3="1.611006"
                                 z3="-0.68694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.531362"
                                 y3="-0.106192"
                                 z3="-1.100971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.981755"
                                 y3="1.060935"
                                 z3="-2.384059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 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 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3519960 0.3035349 0.2345043</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= 11628 NPrTT= 58414 LenC2= 10417 LenP2D= 32340.</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= 224 RedAO= T EigKep= 2.70D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40.</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">-920.209372632972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.338316821005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128944188033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.413369988665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075053167660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.735216944724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.678153043942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.608133241010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.872916296286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.652122322909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043989081899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655779012433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003656689524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655913187104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134174672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655925644866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012457762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800391276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125253589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800743643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800697785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800782503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800793858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800794975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800795043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.655800795031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-920.655800795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.163752248119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.096910522851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.789204425575e+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=323400470.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172670 IEndB=      172670 NGot=  4160749568 MDV=  3843044299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3843044299 LenY=  3842993682</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=  25200 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 4160748940 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=323239484.</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= 25200 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.82D+02 5.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.45D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.18D-01 4.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.47D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.24D-09 7.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 9.36D-13 7.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.01D-16 1.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 548 with 123 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 153.33 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">174.564 -10.244 148.925 0.001 0.000 136.492</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">269.248 -19.295 214.904 0.002 0.001 232.766</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">PT2094.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-23T22:25:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.80292 -18.80292 -18.76709 -18.76709 -18.75847 -18.75847 -10.02325 -10.02323 -9.96971 -9.96964 -9.95212 -9.95212 -9.94143 -9.94142 -9.89143 -9.89142 -9.88429 -9.88429 -1.00816 -1.00422 -0.94519 -0.93698 -0.92678 -0.92371 -0.73324 -0.70473 -0.69645 -0.68383 -0.65352 -0.61945 -0.58111 -0.56006 -0.54830 -0.54399 -0.51004 -0.49620 -0.47724 -0.45703 -0.44391 -0.43300 -0.42913 -0.42364 -0.41587 -0.40801 -0.40492 -0.39085 -0.38524 -0.36252 -0.36007 -0.35406 -0.34919 -0.34811 -0.34800 -0.34659 -0.33697 -0.33392 -0.32097 -0.31628 -0.31429 -0.30856 -0.30404 -0.30165 -0.29618 -0.27272 -0.26827 -0.25455 -0.25182 -0.23153 -0.22839 -0.21052 -0.20512</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05774 -0.04355 0.04120 0.05511 0.06764 0.07593 0.08970 0.09325 0.09805 0.09862 0.11074 0.11125 0.11625 0.11669 0.13957 0.14450 0.15009 0.15491 0.15866 0.16206 0.16577 0.16650 0.16791 0.17037 0.17542 0.17671 0.18222 0.18437 0.18767 0.19005 0.19263 0.19316 0.19564 0.19579 0.20165 0.20361 0.21227 0.22577 0.24828 0.25350 0.26387 0.26940 0.27184 0.27391 0.27404 0.27871 0.28179 0.28192 0.29477 0.29510 0.29987 0.30258 0.30771 0.31785 0.31836 0.32721 0.32802 0.35460 0.36694 0.37575 0.38005 0.40848 0.41863 0.42357 0.43911 0.44100 0.45268 0.46235 0.47037 0.47575 0.47640 0.50886 0.52877 0.53177 0.55086 0.55697 0.58688 0.63565 0.66216 0.68069 0.74583 0.74760 0.76440 0.77046 0.79694 0.80059 0.82051 0.85394 0.85746 0.86225 0.86731 0.87952 0.88224 0.90800 0.93146 0.93222 0.94313 0.94687 0.96175 0.98058 0.98102 1.00171 1.00622 1.01860 1.03713 1.04897 1.05558 1.05755 1.07099 1.07747 1.08145 1.08490 1.08996 1.09179 1.09300 1.10962 1.11167 1.11504 1.12389 1.14178 1.15336 1.16540 1.23498 1.26505 1.27611 1.27809 1.28998 1.38545 1.52248 1.70431 1.71450 1.78186 1.78380 1.83721 1.84843 22.36968 22.48058 22.49770 22.49952 22.51854 22.52799 22.57894 22.61928 22.62376 22.62465 22.63007 22.65733 41.51216 41.52105 41.56167 41.56406 41.58370 41.58600</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O O O 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="40">-0.267812 -0.267821 -0.245442 -0.245434 -0.237638 -0.237635 -0.126945 -0.126945 0.216690 0.216675 -0.215767 -0.215767 -0.682334 -0.682333 -0.228169 -0.228168 -0.675086 -0.675088 0.249529 0.249519 0.187138 0.221370 0.187136 0.221374 0.234649 0.224931 0.203768 0.224930 0.234649 0.203768 0.224249 0.242308 0.224248 0.242314 0.226176 0.238879 0.209515 0.226175 0.238880 0.209514</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.267812 -0.267821 -0.245442 -0.245434 -0.237638 -0.237635 0.122584 0.122574 0.216690 0.216675 0.192740 0.192743 -0.018986 -0.018986 0.238388 0.238393 -0.000515 -0.000519</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.34373215e-05 -1.47481527e-04 3.03982582e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74564226e+02 -1.02438208e+01 1.48924792e+02 7.70124348e-04 2.10827042e-05 1.36491620e+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">-13.7729 -9.0619 -7.2784 -0.0006 0.0003 0.0005 10.0597 14.4791 22.9261</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">7.4480 14.3907 22.9225 36.0177 38.4905 54.9788 56.6009 57.6484 70.4864 100.1585 101.0316 118.7052 127.4077 150.6531 168.4139 179.4725 204.0443 231.4242 233.5483 255.1861 258.1941 275.6933 291.0765 293.8045 304.3378 310.7246 361.2825 373.8941 464.5616 496.4065 521.5865 660.4879 681.6990 711.6776 788.7417 800.1857 800.4502 806.4998 811.8008 817.4435 818.6297 847.2890 850.1210 877.4890 930.6085 1009.4806 1014.6225 1021.3013 1023.3541 1057.7609 1065.1853 1080.3243 1112.7288 1113.2286 1115.5911 1122.9837 1126.6083 1129.6987 1135.4334 1135.5894 1138.9679 1154.2348 1223.5037 1250.4417 1251.1218 1256.9539 1259.0187 1273.2486 1312.9097 1335.4028 1356.0754 1360.4124 1375.2494 1378.8959 1393.2573 1394.3215 1399.7362 1399.7754 1457.5711 1457.6009 1462.6539 1462.6632 1472.9777 1473.2729 1477.9535 1478.0732 1485.7335 1485.7719 1488.6517 1488.8594 1626.3133 1636.7571 2937.9803 2938.2559 2985.3480 2988.3313 2994.8807 2994.9941 2996.0876 2996.1624 3007.0861 3007.2267 3012.1145 3012.1981 3072.8481 3072.8644 3092.5141 3092.5604 3092.8079 3092.8332 3103.0607 3103.1432 3109.9884 3110.0288</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.5014 3.9992 3.3948 1.9370 2.3055 2.9756 2.1831 2.8042 2.6703 5.2681 3.1674 3.1336 4.8277 3.8375 2.9254 2.7459 2.1524 1.2667 1.2413 1.4456 1.6693 4.3046 4.0579 5.2634 6.4300 4.7973 3.2511 3.4122 4.5913 5.1415 4.1526 9.1622 6.8746 5.6322 4.7417 1.1528 1.1268 2.9596 3.3600 1.1054 1.1341 3.9314 6.2361 2.8701 5.2266 2.5820 2.5262 2.3465 2.6469 4.2271 4.3890 7.6526 2.4405 2.2844 2.2070 2.8680 2.5258 1.5488 1.4656 1.4697 1.6983 2.2450 1.6629 1.1360 1.1386 1.1425 1.1486 1.1293 1.3099 1.3868 1.3805 1.4560 1.2943 1.2899 1.2869 1.3089 1.2688 1.2693 1.0409 1.0408 1.0399 1.0399 1.0662 1.0647 1.0558 1.0552 1.0641 1.0659 1.0748 1.0767 10.2977 9.6127 1.0599 1.0599 1.0822 1.0837 1.0358 1.0359 1.0359 1.0359 1.1017 1.1018 1.0583 1.0583 1.1064 1.1064 1.0986 1.0986 1.0989 1.0989 1.1011 1.1011 1.1027 1.1027</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0001 0.0005 0.0011 0.0015 0.0020 0.0053 0.0041 0.0055 0.0078 0.0311 0.0190 0.0260 0.0462 0.0513 0.0489 0.0521 0.0528 0.0400 0.0399 0.0555 0.0656 0.1928 0.2026 0.2677 0.3509 0.2729 0.2500 0.2811 0.5838 0.7465 0.6656 2.3549 1.8823 1.6807 1.7380 0.4349 0.4254 1.1342 1.3046 0.4352 0.4478 1.6629 2.6554 1.3020 2.6669 1.5502 1.5323 1.4421 1.6332 2.7866 2.9341 5.2622 1.7804 1.6680 1.6183 2.1310 1.8888 1.1646 1.1132 1.1167 1.2980 1.7622 1.4667 1.0465 1.0501 1.0635 1.0727 1.0787 1.3303 1.4571 1.4957 1.5877 1.4423 1.4450 1.4719 1.4993 1.4647 1.4653 1.3029 1.3029 1.3107 1.3107 1.3630 1.3615 1.3588 1.3582 1.3839 1.3863 1.4034 1.4062 16.0472 15.1727 5.3901 5.3915 5.6824 5.7018 5.4739 5.4748 5.4787 5.4791 5.8693 5.8707 5.6572 5.6578 6.1550 6.1550 6.1904 6.1907 6.1934 6.1933 6.2470 6.2473 6.2841 6.2843</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.6882 3.1557 0.0240 0.0254 0.0392 2.6519 0.7021 1.1569 7.2783 0.6357 0.2446 1.4625 0.3484 3.3148 0.1507 4.5943 5.3534 1.8611 0.2348 0.7361 3.6795 0.2395 1.7701 0.0915 19.0188 7.5872 11.5018 1.8792 14.4667 9.0934 0.2450 3.6172 20.8094 0.7875 5.0151 0.8421 7.2789 1.1274 8.2717 1.2418 6.3653 6.6865 1.3406 1.4151 15.5899 0.2225 12.6480 71.0299 17.1282 12.3378 82.2799 297.5821 90.0466 1.3659 35.8764 462.6727 21.7212 0.2327 0.0436 16.1497 86.8716 19.9645 36.2522 0.3878 1.3152 4.9677 0.0359 5.3711 0.6166 39.3806 0.0086 7.3826 0.8266 0.1917 43.7219 4.1953 52.3140 1.0000 2.7575 19.1387 2.4459 20.3746 0.0674 5.4471 13.1636 1.6976 22.7282 2.7416 8.4961 1.5982 276.7618 60.8205 105.0103 12.5485 30.0494 14.5942 41.0461 10.1588 42.8418 0.0037 7.8218 43.1227 9.0610 27.7978 0.0810 10.7565 14.9780 38.9405 51.4338 18.1879 5.6615 63.0645 2.0836 79.1291</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 8 8 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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                        y3="2.868836"
                        z3="-1.980835"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.05798"
                        y3="-3.418258"
                        z3="2.043002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.76806"
                        y3="-1.827047"
                        z3="2.46535"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.05827"
                        y3="3.418681"
                        z3="2.042265"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.768068"
                        y3="1.827407"
                        z3="2.464859"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.145733"
                        y3="-3.991182"
                        z3="0.696349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.846825"
                        y3="-2.397345"
                        z3="1.110481"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.582871"
                        y3="-3.620255"
                        z3="2.393512"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.146114"
                        y3="3.991013"
                        z3="0.695505"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.846926"
                        y3="2.397117"
                        z3="1.109882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.583202"
                        y3="3.620278"
                        z3="2.392723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 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 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,17,18,11,12,15,16,7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,13.1,14.1/rA:40OOOOO1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s1;s2;s11;s12;s3;s4;s15;s16;s7;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
