<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243670</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.32903"
                        y3="0.5890"
                        z3="0.58799"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.77983"
                        y3="1.21052"
                        z3="-1.02845"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.00027"
                        y3="0.92093"
                        z3="0.61151"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.69853"
                        y3="1.52411"
                        z3="0.07938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.49119"
                        y3="-0.23947"
                        z3="-0.26197"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.78116"
                        y3="-0.85602"
                        z3="0.29611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.38473"
                        y3="2.89959"
                        z3="0.64516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.27534"
                        y3="-2.00922"
                        z3="-0.5742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4200"
                        y3="-0.45085"
                        z3="0.66408"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5412"
                        y3="0.53445"
                        z3="-0.05407"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.42875"
                        y3="-1.09367"
                        z3="-0.29565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.39434"
                        y3="-2.01314"
                        z3="0.4436"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.77614"
                        y3="1.70757"
                        z3="0.67774"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.8363"
                        y3="0.56724"
                        z3="1.6514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.63501"
                        y3="1.51429"
                        z3="-1.03139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.65942"
                        y3="0.10786"
                        z3="-1.29955"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.69976"
                        y3="-1.01323"
                        z3="-0.32594"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.60979"
                        y3="-1.21535"
                        z3="1.32995"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.56864"
                        y3="-0.08089"
                        z3="0.37161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.15109"
                        y3="3.63393"
                        z3="0.37422"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.57522"
                        y3="3.27022"
                        z3="0.25647"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3064"
                        y3="2.88134"
                        z3="1.73882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.49322"
                        y3="-1.67992"
                        z3="-1.59661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.53195"
                        y3="-2.81196"
                        z3="-0.64098"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.19418"
                        y3="-2.44658"
                        z3="-0.16782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.94657"
                        y3="0.07876"
                        z3="1.48772"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80126"
                        y3="-1.2254"
                        z3="1.16632"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88996"
                        y3="-1.65992"
                        z3="-1.08195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.98918"
                        y3="-0.29877"
                        z3="-0.83256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.10428"
                        y3="-2.47701"
                        z3="-0.25219"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.98238"
                        y3="-1.46961"
                        z3="1.19231"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8697"
                        y3="-2.82392"
                        z3="0.96224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
               </bondArray>
               <formula concise="C10H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/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-19689.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=000243670.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243670</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 10 10 4 5 13 14 7 15 6 16 17 8 18 19 20 21 22 23 24 25 10 11 26 27 12 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4795 1.3728 1.2097 1.5302 1.5331 1.1069 1.1106 1.52 1.1126 1.5348 1.107 1.1087 1.5269 1.1078 1.1076 1.0954 1.1 1.0966 1.096 1.0961 1.0958 1.5029 1.5336 1.1118 1.1113 1.5246 1.1087 1.111 1.097 1.0963 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 4 4 5 5 13 1 1 1 3 3 7 3 3 3 6 6 16 5 5 5 8 8 18 4 4 4 20 20 21 6 6 6 23 23 24 10 10 10 11 11 26 1 1 2 9 9 9 12 12 28 11 11 11 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 5 13 14 13 14 14 3 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 2 9 9 12 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.5277 111.8777 109.6921 108.9991 110.3375 109.8591 105.8905 102.8347 107.4931 107.3352 113.7585 113.0953 111.5795 111.4703 110.193 109.4226 109.823 109.9133 105.8647 111.6023 109.8534 109.9521 109.694 109.7127 105.8649 111.7229 110.7037 111.7706 107.2935 107.9264 107.1991 111.6614 111.6125 111.1893 107.3388 107.409 107.3969 111.1234 108.5795 110.3231 110.594 110.9104 105.1231 121.9171 108.5944 129.4872 111.466 109.7704 109.5327 110.1004 110.2655 105.5357 110.9386 111.8321 111.8621 107.1996 107.2826 107.4766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">10 10 10 4 4 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 1 3 3 3 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">4 4 4 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 7 15 2 9 1 7 15 1 7 15 1 7 15 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 8 18 19 8 18 19 8 18 19 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">157.6092 -82.0563 38.0994 -1.16 178.461 -80.9126 163.1666 34.5157 156.3017 40.3809 -88.2701 40.784 -75.1368 156.2122 178.8268 -58.9701 57.0399 -58.7551 63.448 179.458 57.6262 179.8294 -64.1606 -175.5479 64.9366 -54.4912 -62.3936 178.0909 58.6631 67.0255 -52.49 -171.9178 179.8125 -58.2945 57.8274 57.3963 179.2893 -64.5888 -58.6853 63.2078 179.3296 -60.2556 59.8943 179.7951 177.7594 -62.0907 57.8102 61.8674 -177.9827 -58.0819 151.2659 -29.1509 -86.8855 92.6976 27.8232 -152.5936 175.5929 -62.1478 53.2886 54.9253 177.1845 -67.379 -61.3011 60.9582 176.3946 179.3466 -61.0256 59.5936 57.2777 176.9054 -62.4754 -58.7721 60.8557 -178.5251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6328 NPrTT= 31188 LenC2= 5789 LenP2D= 18901.</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= 160 RedAO= T EigKep= 2.84D-03 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 9 out of a maximum of 173</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="90">0.00095 0.00268 0.00320 0.00323 0.00407 0.00442 0.00466 0.00673 0.00714 0.02208 0.03300 0.03479 0.03496 0.03583 0.03722 0.04099 0.04465 0.04788 0.04816 0.04829 0.04851 0.05206 0.05393 0.05486 0.05520 0.05557 0.05566 0.05621 0.05751 0.07806 0.08271 0.08343 0.08381 0.08588 0.09585 0.12147 0.12209 0.12245 0.12273 0.13149 0.15853 0.15988 0.15992 0.16000 0.16001 0.16002 0.16006 0.16054 0.16112 0.17490 0.19198 0.21688 0.21872 0.21913 0.22133 0.22578 0.24647 0.25587 0.26958 0.28997 0.29261 0.29290 0.29739 0.29890 0.30450 0.31251 0.32334 0.32416 0.32431 0.32478 0.32565 0.32665 0.32733 0.32831 0.32865 0.32910 0.32951 0.33195 0.33728 0.34021 0.34070 0.34102 0.34111 0.34122 0.34140 0.34214 0.34651 0.35911 0.50136 0.90550</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.42241147D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00137754 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000137 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.85532 2.64040 2.37019 2.90117 2.91781 2.09653 2.09444 2.89968 2.09235 2.92053 2.09830 2.09277 2.91746 2.09633 2.09677 2.08923 2.08451 2.08750 2.09089 2.09080 2.08923 2.87440 2.91859 2.09758 2.08757 2.91494 2.09218 2.08870 2.08830 2.09137 2.09099 2.04508 1.98834 1.87814 1.89879 1.91301 1.91796 1.86311 1.84521 1.89462 1.86357 1.99198 1.93990 1.92203 1.96919 1.90993 1.90382 1.90680 1.91106 1.85984 1.96948 1.90489 1.90782 1.91150 1.91211 1.85448 1.92031 1.93372 1.93143 1.88478 1.89045 1.90197 1.93731 1.93634 1.94674 1.87778 1.88141 1.88148 1.96916 1.87245 1.90284 1.91100 1.94946 1.85381 2.15343 1.93187 2.19782 1.95557 1.90648 1.90005 1.91796 1.92740 1.85343 1.93795 1.93985 1.94475 1.87950 1.87979 1.87912 2.68147 -1.45750 0.61421 -0.03422 3.09532 -1.13146 3.07074 0.88424 3.02707 0.94609 -1.24041 1.01469 -1.06629 3.03040 -3.12748 -1.00066 1.02780 -1.02223 1.10458 3.13304 1.02005 -3.13632 -1.10787 -3.13611 1.06415 -1.04758 -1.08329 3.11697 1.00524 1.11263 -0.97030 -3.08203 -3.13907 -1.00965 1.01181 1.01552 -3.13824 -1.11677 -1.01525 1.11417 3.13564 -1.04598 1.04093 3.13878 3.11150 -1.08477 1.01307 1.08390 -3.11237 -1.01452 2.67928 -0.47473 -1.49781 1.63136 0.50273 -2.65128 3.04825 -1.10547 0.91131 0.96432 3.09378 -1.17262 -1.08407 1.04539 3.06218 3.13378 -1.05758 1.03832 1.01089 3.10271 -1.08457 -1.02810 1.06372 -3.12356</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00004 0.00005 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">-0.00001 0.00011 0.00010 0.00007 0.00002 -0.00006 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00011 -0.00003 0.00000 0.00007 -0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00004 0.00003 -0.00007 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00010 0.00000 -0.00004 0.00012 -0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00008 -0.00001 0.00001 0.00006 0.00007 -0.00011 0.00008 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00015 -0.00009 -0.00015 -0.00010 -0.00014 0.00043 0.00036 0.00040 0.00048 0.00041 0.00044 0.00044 0.00037 0.00041 0.00089 0.00090 0.00086 0.00085 0.00086 0.00082 0.00083 0.00083 0.00080 0.00046 0.00037 0.00035 0.00049 0.00040 0.00038 0.00050 0.00041 0.00039 0.00076 0.00075 0.00076 0.00072 0.00071 0.00072 0.00076 0.00075 0.00076 0.00025 0.00022 0.00022 0.00026 0.00023 0.00023 0.00025 0.00023 0.00022 0.00045 0.00041 0.00038 0.00034 0.00042 0.00038 -0.00008 -0.00011 -0.00005 0.00004 0.00002 0.00008 -0.00009 -0.00012 -0.00006 0.00005 0.00005 0.00003 0.00006 0.00006 0.00005 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00008 0.00006 -0.00001 -0.00011 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00003 -0.00009 0.00009 0.00000 0.00005 -0.00005 0.00009 0.00003 -0.00004 -0.00006 0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00004 0.00005 -0.00001 -0.00008 0.00000 -0.00006 0.00006 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00006 0.00004 0.00014 -0.00004 0.00004 0.00029 0.00024 0.00027 0.00021 0.00015 0.00018 0.00018 0.00012 0.00016 0.00027 0.00025 0.00025 0.00032 0.00030 0.00030 0.00043 0.00041 0.00042 0.00011 0.00012 0.00011 0.00008 0.00009 0.00008 0.00000 0.00001 0.00000 0.00037 0.00038 0.00038 0.00042 0.00043 0.00044 0.00040 0.00041 0.00042 0.00042 0.00042 0.00043 0.00038 0.00038 0.00040 0.00038 0.00038 0.00040 0.00065 0.00073 0.00076 0.00084 0.00066 0.00074 0.00009 0.00007 0.00006 -0.00002 -0.00004 -0.00004 0.00006 0.00004 0.00003 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00010 -0.00007 -0.00006 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00007 0.00016 0.00009 -0.00005 0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00013 -0.00010 0.00003 -0.00002 0.00007 -0.00001 0.00005 -0.00008 0.00014 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00009 -0.00005 -0.00001 0.00014 -0.00004 0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00005 -0.00005 0.00006 0.00005 -0.00001 -0.00010 0.00001 0.00009 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00008 -0.00005 -0.00001 -0.00014 -0.00010 0.00072 0.00060 0.00067 0.00068 0.00056 0.00063 0.00062 0.00050 0.00057 0.00116 0.00114 0.00111 0.00117 0.00116 0.00113 0.00126 0.00125 0.00122 0.00057 0.00049 0.00045 0.00057 0.00049 0.00046 0.00050 0.00042 0.00039 0.00113 0.00113 0.00114 0.00114 0.00114 0.00115 0.00116 0.00116 0.00117 0.00067 0.00064 0.00065 0.00064 0.00061 0.00063 0.00063 0.00061 0.00062 0.00110 0.00114 0.00114 0.00118 0.00108 0.00112 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00008 -0.00003 -0.00007 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00008 -0.00007 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.85539 2.64056 2.37028 2.90113 2.91782 2.09651 2.09444 2.89972 2.09235 2.92052 2.09830 2.09278 2.91747 2.09633 2.09676 2.08923 2.08446 2.08749 2.09088 2.09078 2.08920 2.87434 2.91857 2.09759 2.08756 2.91498 2.09216 2.08869 2.08828 2.09136 2.09097 2.04495 1.98824 1.87816 1.89878 1.91308 1.91795 1.86316 1.84513 1.89476 1.86357 1.99199 1.93987 1.92200 1.96918 1.90993 1.90383 1.90679 1.91110 1.85981 1.96946 1.90493 1.90780 1.91149 1.91212 1.85449 1.92022 1.93367 1.93143 1.88491 1.89041 1.90203 1.93731 1.93631 1.94672 1.87778 1.88144 1.88152 1.96916 1.87241 1.90278 1.91106 1.94951 1.85380 2.15333 1.93188 2.19791 1.95554 1.90648 1.90005 1.91794 1.92740 1.85347 1.93794 1.93984 1.94472 1.87952 1.87981 1.87913 2.68138 -1.45755 0.61420 -0.03437 3.09522 -1.13074 3.07134 0.88491 3.02775 0.94665 -1.23978 1.01531 -1.06579 3.03096 -3.12632 -0.99952 1.02891 -1.02106 1.10574 3.13417 1.02131 -3.13507 -1.10665 -3.13554 1.06464 -1.04713 -1.08272 3.11747 1.00570 1.11313 -0.96987 -3.08164 -3.13795 -1.00852 1.01295 1.01666 -3.13710 -1.11562 -1.01409 1.11533 3.13681 -1.04532 1.04157 3.13943 3.11214 -1.08416 1.01370 1.08454 -3.11176 -1.01390 2.68038 -0.47359 -1.49667 1.63254 0.50381 -2.65016 3.04825 -1.10551 0.91132 0.96434 3.09376 -1.17259 -1.08411 1.04532 3.06215 3.13371 -1.05765 1.03824 1.01085 3.10268 -1.08462 -1.02818 1.06365 -3.12365</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">0.000054 0.000009 0.007229 0.001378</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">-5.408544e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 10 10 4 5 13 14 7 15 6 16 17 8 18 19 20 21 22 23 24 25 10 11 26 27 12 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.511 1.3972 1.2543 1.5352 1.544 1.1094 1.1083 1.5344 1.1072 1.5455 1.1104 1.1074 1.5439 1.1093 1.1096 1.1056 1.1031 1.1047 1.1065 1.1064 1.1056 1.5211 1.5445 1.11 1.1047 1.5425 1.1071 1.1053 1.1051 1.1067 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 4 4 5 5 13 1 1 1 3 3 7 3 3 3 6 6 16 5 5 5 8 8 18 4 4 4 20 20 21 6 6 6 23 23 24 10 10 10 11 11 26 1 1 2 9 9 9 12 12 28 11 11 11 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 5 13 14 13 14 14 3 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 2 9 9 12 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.1743 113.9237 107.6093 108.7929 109.6074 109.8912 106.7484 105.7225 108.554 106.7746 114.1322 111.148 110.1245 112.8262 109.431 109.0809 109.2514 109.4959 106.5611 112.8429 109.1424 109.3099 109.5207 109.5557 106.2541 110.0257 110.794 110.663 107.9897 108.3148 108.9751 110.9996 110.9439 111.5402 107.5891 107.7971 107.8007 112.8246 107.2836 109.0246 109.4922 111.696 106.2154 123.3826 110.6878 125.9256 112.0459 109.2332 108.8648 109.8912 110.4316 106.1938 111.0363 111.1454 111.4261 107.6873 107.7039 107.6658</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 10 10 4 4 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 1 3 3 3 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 11 11 26 26 27 27 10 10 10 26 26 26 27 27 27 9 9 9 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">4 4 4 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 7 15 2 9 1 7 15 1 7 15 1 7 15 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 8 18 19 8 18 19 8 18 19 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">153.6369 -83.5085 35.1918 -1.9608 177.3489 -64.8281 175.9404 50.6632 173.4384 54.2069 -71.0703 58.1377 -61.0938 173.629 -179.1912 -57.3335 58.8884 -58.5697 63.288 179.51 58.4443 -179.698 -63.4761 -179.686 60.9713 -60.0221 -62.0679 178.5894 57.596 63.7488 -55.5939 -176.5873 -179.8557 -57.8487 57.9726 58.1853 -179.8077 -63.9864 -58.1696 63.8374 179.6587 -59.9303 59.6407 179.8386 178.2759 -62.153 58.0448 62.1032 -178.3257 -58.1279 153.5115 -27.2003 -85.8181 93.4701 28.8045 -151.9073 174.6517 -63.3389 52.2144 55.2512 177.2606 -67.1861 -62.1128 59.8965 175.4499 179.5525 -60.5951 59.4915 57.9199 177.7724 -62.1411 -58.9058 60.9466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.329026"
                                 y3="0.588998"
                                 z3="0.587994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.779832"
                                 y3="1.210523"
                                 z3="-1.028447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.000269"
                                 y3="0.920926"
                                 z3="0.611507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.698531"
                                 y3="1.52411"
                                 z3="0.079379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.491187"
                                 y3="-0.239468"
                                 z3="-0.261965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.781157"
                                 y3="-0.856021"
                                 z3="0.296107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.384725"
                                 y3="2.899594"
                                 z3="0.645161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.275341"
                                 y3="-2.009218"
                                 z3="-0.574199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.4200"
                                 y3="-0.45085"
                                 z3="0.66408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.541198"
                                 y3="0.534452"
                                 z3="-0.054073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.428753"
                                 y3="-1.093675"
                                 z3="-0.295653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.394339"
                                 y3="-2.01314"
                                 z3="0.443604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.776137"
                                 y3="1.70757"
                                 z3="0.677741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.836295"
                                 y3="0.567241"
                                 z3="1.651398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.635005"
                                 y3="1.514289"
                                 z3="-1.031393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.659416"
                                 y3="0.107858"
                                 z3="-1.299546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.699756"
                                 y3="-1.013229"
                                 z3="-0.325937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.609793"
                                 y3="-1.215352"
                                 z3="1.329945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.568641"
                                 y3="-0.080885"
                                 z3="0.371608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.151092"
                                 y3="3.633932"
                                 z3="0.374222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.575221"
                                 y3="3.270223"
                                 z3="0.256469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.306404"
                                 y3="2.881337"
                                 z3="1.738819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.493219"
                                 y3="-1.679916"
                                 z3="-1.596614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.531946"
                                 y3="-2.811962"
                                 z3="-0.640984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.194178"
                                 y3="-2.446575"
                                 z3="-0.167819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.946567"
                                 y3="0.078764"
                                 z3="1.487722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.801259"
                                 y3="-1.225398"
                                 z3="1.166319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.889959"
                                 y3="-1.65992"
                                 z3="-1.08195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.989184"
                                 y3="-0.298771"
                                 z3="-0.83256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.104275"
                                 y3="-2.47701"
                                 z3="-0.252186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.982384"
                                 y3="-1.469611"
                                 z3="1.192309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.869697"
                                 y3="-2.823919"
                                 z3="0.962243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
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                             rows="160">1.13237 0.85927 0.94820 0.89617 1.02991 1.19294 1.21507 0.17972 0.40653 0.41244 1.13244 0.85924 0.97245 0.83214 1.26666 1.08851 1.06104 0.42895 0.31874 0.25857 1.17427 0.81414 0.72545 0.63117 0.87844 0.89366 0.89964 0.10863 0.13006 0.16858 1.17447 0.81402 0.74960 0.54034 0.78789 0.81714 0.93551 0.01496 -0.00391 0.11444 1.17429 0.81423 0.72578 0.60444 0.88753 0.88818 0.88713 0.10673 0.12093 0.15063 1.17428 0.81428 0.72498 0.59996 0.88149 0.88676 0.89330 0.12094 0.10349 0.15039 1.17419 0.81428 0.72588 0.69130 0.93450 0.87931 0.92244 0.24504 0.15109 0.21512 1.17423 0.81434 0.72623 0.67444 0.91886 0.89551 0.90512 0.22344 0.17899 0.19841 1.17423 0.81418 0.72543 0.64729 0.90331 0.89229 0.89808 0.13444 0.15978 0.15516 1.17457 0.81391 0.80858 0.21405 0.82486 0.82787 0.82200 0.05549 0.10376 0.09978 1.17427 0.81434 0.72437 0.59886 0.87922 0.90223 0.88378 0.11255 0.14152 0.12221 1.17422 0.81436 0.72623 0.67410 0.90428 0.90638 0.91068 0.18565 0.19300 0.20483 0.51306 0.29513 0.50943 0.27175 0.51095 0.26273 0.51475 0.29238 0.51268 0.27823 0.51458 0.28732 0.51497 0.29176 0.51250 0.26688 0.51069 0.23820 0.51154 0.26222 0.51499 0.27129 0.51486 0.27073 0.51559 0.26594 0.50521 0.26395 0.50616 0.25483 0.51294 0.27928 0.50990 0.26324 0.51438 0.26076 0.51456 0.27330 0.51499 0.27295</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9405 -0.6075 1.3798</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7769</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.0916 -74.7156 -77.9637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1501 3.9717 2.4257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1654 0.5414 -2.7067 -5.1501 3.9717 2.4257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.2353 -0.0484 -21.5743 -2.5019 -4.2004 0.9668 -0.9206 -4.4464 -3.8054 8.2060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3627.9826 -1145.8298 -276.8544 33.8340 -38.0499 37.1675 -41.9809 -33.5724 -39.1959 -813.6294 -659.3073 -244.0895 -2.0811 -15.7184 11.3495</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.289032"
                                 y3="0.57003"
                                 z3="0.641958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.795139"
                                 y3="1.21933"
                                 z3="-1.020573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.091613"
                                 y3="1.038156"
                                 z3="0.539299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.71221"
                                 y3="1.590901"
                                 z3="0.153728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.463573"
                                 y3="-0.275586"
                                 z3="-0.181656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.864199"
                                 y3="-0.79853"
                                 z3="0.209861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.378604"
                                 y3="2.945915"
                                 z3="0.791815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.235061"
                                 y3="-2.114002"
                                 z3="-0.508113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.428479"
                                 y3="-0.520793"
                                 z3="0.621494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.513113"
                                 y3="0.50539"
                                 z3="-0.028656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.459424"
                                 y3="-1.113559"
                                 z3="-0.363957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.461386"
                                 y3="-2.05102"
                                 z3="0.340747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.843947"
                                 y3="1.81849"
                                 z3="0.302833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.121835"
                                 y3="0.887551"
                                 z3="1.636935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.598488"
                                 y3="1.649417"
                                 z3="-0.946087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.425606"
                                 y3="-0.117681"
                                 z3="-1.280087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.702743"
                                 y3="-1.045311"
                                 z3="0.053086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.901244"
                                 y3="-0.952328"
                                 z3="1.307853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.623192"
                                 y3="-0.022754"
                                 z3="-0.020854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.10153"
                                 y3="3.711408"
                                 z3="0.454635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.631432"
                                 y3="3.278686"
                                 z3="0.498793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.429997"
                                 y3="2.881251"
                                 z3="1.89338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.235732"
                                 y3="-1.979731"
                                 z3="-1.606387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.50825"
                                 y3="-2.913319"
                                 z3="-0.269447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.238617"
                                 y3="-2.469857"
                                 z3="-0.210576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.960332"
                                 y3="-0.009687"
                                 z3="1.450941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.811369"
                                 y3="-1.308392"
                                 z3="1.089691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.925814"
                                 y3="-1.66434"
                                 z3="-1.162482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.992774"
                                 y3="-0.284923"
                                 z3="-0.864533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.185638"
                                 y3="-2.471594"
                                 z3="-0.380208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.035355"
                                 y3="-1.510588"
                                 z3="1.117466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.945757"
                                 y3="-2.897633"
                                 z3="0.832401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.335371 0.000000 2.428405 4.192000 0.000000 1.510970 2.793536 1.535235 0.000000 2.995036 4.590771 1.544036 2.581381 0.000000 4.394200 6.133012 2.573715 3.955701 1.545480 0.000000 2.472453 3.315269 2.576375 1.534442 3.958890 5.148681 0.000000 5.384618 6.909199 3.953168 5.155077 2.573814 1.543856 6.493445 0.000000 2.401573 2.474981 4.782083 3.813395 4.963602 6.312240 4.463944 6.943853 0.000000 1.397239 1.254252 3.687880 2.482671 4.055534 5.538283 3.194985 6.335029 1.521067 0.000000 3.727966 2.939960 6.021609 4.998463 5.984758 7.352821 5.704876 7.760591 1.544453 2.553733 0.000000 4.936515 4.433651 7.247361 6.329665 7.167993 8.420287 6.971250 8.738005 2.559907 3.919695 1.542520 0.000000 3.389574 4.861225 1.109434 2.149031 2.182790 2.810401 2.754652 4.249391 5.776874 4.562684 6.983840 8.266949 0.000000 2.627371 4.745009 1.108332 2.163712 2.185622 2.813404 2.826650 4.251620 4.870310 4.016602 6.257673 7.324896 1.779866 0.000000 2.115337 2.433099 2.193042 1.107226 2.787209 4.241878 2.179349 5.251648 4.040996 2.570862 4.943639 6.399336 2.574971 3.094032 0.000000 3.396537 4.435046 2.181210 2.812615 1.110372 2.180149 4.227129 2.802742 5.228829 4.179450 6.038597 7.334546 2.535627 3.100288 2.563699 0.000000 2.631210 4.303083 2.174502 2.817960 1.107448 2.181140 4.269538 2.805295 4.202999 3.571146 5.179436 6.252255 3.092908 2.533805 3.078845 1.777745 0.000000 4.507704 6.525829 2.797761 4.239098 2.177961 1.109330 5.279354 2.181434 6.381434 5.764239 7.549860 8.489758 3.131354 2.580648 4.770484 3.093796 2.533079 0.000000 4.992059 6.613409 2.801463 4.234400 2.180307 1.109562 5.243087 2.182060 7.098360 6.158996 8.163104 9.315266 2.580827 3.135874 4.455385 2.534573 3.095176 1.775043 0.000000 3.440495 4.096020 2.851966 2.176848 4.261004 5.294507 1.105573 6.684407 5.513650 4.165150 6.689746 8.010280 2.577247 3.226922 2.543006 4.407308 4.811349 5.506071 5.154820 0.000000 2.733963 2.811340 3.526555 2.184734 4.761819 6.076008 1.103074 7.333328 4.204816 2.957488 5.294686 6.565005 3.774763 3.820128 2.500980 4.903592 4.933962 6.253096 6.227409 1.786716 0.000000 2.724849 4.025460 2.826924 2.184270 4.290317 5.307426 1.104657 6.722963 4.621957 3.621410 6.015121 7.117837 3.080009 2.627341 3.099738 4.800723 4.519342 5.204682 5.447974 1.791676 1.797070 0.000000 5.659490 6.851903 4.278885 5.316261 2.841570 2.198188 6.700060 1.106452 7.176605 6.458659 7.842788 8.912703 4.473106 4.817573 5.180372 2.617300 3.169073 3.108092 2.548294 6.816165 7.468067 7.096558 0.000000 5.232946 6.765272 4.274937 5.318356 2.838431 2.197445 6.726930 1.106401 6.462407 6.079443 7.196982 8.039340 4.812361 4.472476 5.453725 3.163716 2.617887 2.547117 3.108096 7.085450 7.487863 6.908726 1.785560 0.000000 6.365738 7.983728 4.772012 6.091866 3.537871 2.204342 7.345413 1.105570 7.954593 7.380450 8.804487 9.724682 4.938416 4.939616 6.248215 3.819635 3.821158 2.529246 2.530425 7.467666 8.246601 7.495586 1.787258 1.787259 0.000000 2.850679 2.996087 5.239391 4.210963 5.670522 6.981173 4.507608 7.748530 1.109991 2.132828 2.182082 2.766358 6.192741 5.164112 4.600388 6.039744 4.977026 6.927501 7.725037 5.598026 4.140502 4.477455 8.062982 7.296120 8.719853 0.000000 2.458953 3.292849 4.587210 3.956056 4.578006 5.765946 4.794147 6.305657 1.104692 2.151619 2.206159 2.852193 5.662907 4.537812 4.324400 4.998560 3.673248 5.727855 6.655055 5.838379 4.773123 4.818999 6.654846 5.720262 7.262369 1.771229 0.000000 3.898851 3.100664 5.947615 5.056107 5.651208 6.981206 5.999410 7.204758 2.176606 2.826485 1.107132 2.183392 6.896913 6.310915 4.842367 5.571686 4.825386 7.295083 7.809329 6.908924 5.697151 6.423563 7.182219 6.614729 8.259112 3.093388 2.537907 0.000000 4.088786 2.667720 6.382872 5.166473 6.492367 7.946707 5.682496 8.436222 2.170468 2.733497 1.105295 2.188926 7.247610 6.709731 4.982771 6.433993 5.818861 8.214634 8.661144 6.607783 5.084938 6.098496 8.433922 7.970443 9.508953 2.550120 3.102420 1.769172 0.000000 5.854320 5.052571 8.131558 7.181474 7.960672 9.222086 7.853906 9.428351 3.522919 4.740619 2.196437 1.105079 9.129382 8.291676 7.124539 8.017589 7.047824 9.366384 10.116279 8.857480 7.387771 8.084399 9.513551 8.705807 10.425635 3.790261 3.859965 2.523968 2.537523 0.000000 5.204101 4.745805 7.591051 6.601706 7.710179 8.974009 7.019788 9.431184 2.832222 4.217103 2.199046 1.106707 8.592426 7.566128 6.781155 7.959547 6.837496 8.956042 9.838544 8.085168 6.535628 7.054102 9.674323 8.768373 10.403768 2.582562 3.230439 3.109979 2.552949 1.785819 0.000000 5.043074 5.000806 7.212918 6.504167 6.998782 8.111054 7.269718 8.326875 2.827717 4.270802 2.202434 1.106504 8.283860 7.196566 6.669996 7.265329 5.995330 8.098499 9.078539 8.324496 7.017333 7.325872 8.586443 7.535020 9.253298 3.113501 2.673480 2.557510 3.115775 1.785843 1.786724 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1092990 0.3747576 0.3007505</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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 6328 NPrTT= 31188 LenC2= 5767 LenP2D= 18797.</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= 160 RedAO= T EigKep= 2.92D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32.</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">-542.418569000098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.555941477280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137372477182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.690461712199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134520234919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.715119972435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.975341739763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.685065735844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.969945763408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.799873463601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114807727758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801011258772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001137795171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801220043826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208785054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801242077734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022033907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263633404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021555671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263368630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263814740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263868804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263883740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263884217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263884229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.801263884239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-542.801263884</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">5.405180385860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.721363686155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.097570975503e+02</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=85137534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97334 IEndB=       97334 NGot=   939524096 MDV=   856473123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473123 LenY=   856447082</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=  12880 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">-3.70027279e-01 -2.39008317e-01 5.42845750e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008612388 -0.010540801 0.013469836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022746149 0.033494999 -0.055661872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002936448 0.002966693 -0.002561991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004976854 0.002476982 0.004688453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717092 -0.000778740 0.003679661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012915 -0.000812838 -0.000014922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006562566 0.008646188 -0.002961157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004916985 -0.003538305 0.000873688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006249596 -0.007148473 0.002971030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013627383 -0.027572230 0.044844715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468259 0.003505846 -0.005337313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004587493 -0.004006584 -0.001987771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076037 0.000859291 -0.002320082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522748 0.001298722 -0.002337231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002720644 0.001866251 0.003687002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001362890 0.001531340 -0.001101925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187780 -0.000431668 0.001116936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001238256 -0.000085104 0.000618079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176377 0.001549714 -0.000495166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005352701 0.003032220 -0.002378125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002386020 0.000957425 -0.001783980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001838568 -0.002721985 0.005460044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000970245 0.002901456 -0.006047845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005107229 -0.004311007 0.000050838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005854219 -0.003349404 0.001877663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609188 0.000448642 -0.002573029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288897 0.004225465 -0.003241120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475432 0.000236567 0.001194635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001923066 -0.001488136 0.001921333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003868769 -0.002698837 -0.003320281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876213 0.004155499 0.004523168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799188 -0.004669188 0.003146730</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055661872</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009665729</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809889681566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914561892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024880326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914572299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914573901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914582987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914583755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809914583763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-542.809914584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.399739864888e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.703259181560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.010620873102e+02</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=85137534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97334 IEndB=       97334 NGot=   939524096 MDV=   856473123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473123 LenY=   856447082</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="160">-18.795032 -18.752233 -10.020315 -9.955690 -9.907453 -9.895380 -9.894092 -9.889422 -9.887954 -9.887146 -9.883681 -9.879547 -0.996023 -0.919945 -0.736992 -0.717907 -0.696236 -0.644664 -0.639254 -0.583076 -0.554272 -0.522501 -0.515076 -0.489070 -0.442603 -0.425808 -0.411329 -0.399962 -0.399393 -0.386401 -0.372794 -0.364274 -0.358490 -0.354919 -0.343359 -0.335921 -0.328116 -0.317634 -0.305893 -0.303715 -0.297259 -0.286571 -0.284679 -0.283649 -0.276553 -0.275080 -0.247086 -0.219430 -0.038191 0.061549 0.081767 0.090195 0.091150 0.103410 0.107528 0.113315 0.125691 0.134767 0.139076 0.146312 0.150319 0.154315 0.158476 0.161104 0.171841 0.176126 0.178486 0.184947 0.186906 0.192956 0.194468 0.200082 0.207225 0.210236 0.215265 0.220558 0.239702 0.244832 0.249104 0.254258 0.267940 0.274411 0.276821 0.279717 0.286882 0.295577 0.309701 0.312579 0.315546 0.319736 0.344724 0.348902 0.362795 0.364721 0.382495 0.386249 0.400292 0.414202 0.428625 0.445235 0.459768 0.471082 0.482894 0.498308 0.507619 0.515440 0.533406 0.546943 0.617668 0.669356 0.674271 0.709353 0.751888 0.809401 0.828342 0.845610 0.863076 0.870940 0.892784 0.924638 0.950150 0.960429 0.974175 0.994093 1.007547 1.017037 1.027947 1.045775 1.060634 1.080755 1.083372 1.086670 1.101525 1.111518 1.115686 1.129590 1.157653 1.169889 1.195318 1.210921 1.221298 1.251388 1.277710 1.309773 1.405499 1.481628 1.677799 1.759333 22.397538 22.474140 22.547948 22.563528 22.619580 22.632827 22.636724 22.660763 22.664102 22.684437 41.523895 41.559033</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.115552 29.117130 15.957348 15.960014 15.956026 15.956851 15.958939 15.958951 15.955893 15.958118 15.957754 15.957705 2.479738 2.801040 1.447638 1.385363 1.411275 1.414873 1.448892 1.490068 1.527967 1.425583 1.224605 1.481494 1.412396 1.068331 0.996391 1.648150 1.212260 1.353930 1.179012 1.136331 1.241684 1.048315 1.221379 1.209323 1.295129 1.468874 1.136214 1.390053 1.240191 1.209946 1.291951 1.539006 1.271851 1.380954 2.276557 2.409948 2.262168 2.270067 1.108235 1.035112 1.064905 1.071374 1.092986 1.079093 1.083343 1.279695 1.110617 1.147432 0.876009 1.137067 1.177982 1.208334 1.408519 0.989463 0.958145 0.946651 1.263668 1.220033 1.186685 1.708458 1.312329 1.041363 1.418741 1.326716 1.503909 1.490966 1.695994 1.415857 1.471426 1.451489 1.316129 1.302436 1.372638 1.487736 1.792959 1.347665 1.311726 1.537185 1.416697 1.500012 1.452973 1.839600 1.565892 1.983006 1.850014 2.337655 2.474599 2.117867 2.268998 2.467143 2.117921 1.830879 2.958126 2.123686 2.016178 2.349653 1.809292 1.954934 2.430112 2.218151 2.526826 2.402677 2.890562 2.926651 2.883920 2.875256 2.940289 3.000317 3.097756 3.072223 3.086502 2.957911 2.939374 2.695613 2.850246 2.574253 2.717198 2.633137 2.604630 2.577373 2.591074 2.624870 2.605715 2.694413 2.574616 2.745165 2.618697 2.712491 2.700571 2.657044 2.799653 2.731651 2.778247 2.914086 5.038008 5.326692 57.407241 57.416083 57.410025 57.413713 57.404316 57.393739 57.381602 57.375416 57.380598 57.375991 105.849792 105.840957</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.399739864888D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1226.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T13:38:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.272626 -0.218729 -0.424042 0.055532 -0.359852 -0.349864 -0.753136 -0.709555 -0.504185 0.255126 -0.353340 -0.693730 0.191811 0.218816 0.226319 0.192873 0.209096 0.198094 0.193271 0.220612 0.251110 0.226243 0.213726 0.214410 0.218469 0.230843 0.239006 0.207777 0.226859 0.224866 0.212138 0.212060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.89538 -9.89409 -9.88942 -9.88795 -9.88715 -9.88368 -9.87955 -0.99602 -0.91995 -0.73699 -0.71791 -0.69624 -0.64466 -0.63925 -0.58308 -0.55427 -0.52250 -0.51508 -0.48907 -0.44260 -0.42581 -0.41133 -0.39996 -0.39939 -0.38640 -0.37279 -0.36427 -0.35849 -0.35492 -0.34336 -0.33592 -0.32812 -0.31763 -0.30589 -0.30372 -0.29726 -0.28657 -0.28468 -0.28365 -0.27655 -0.27508 -0.24709 -0.21943</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.03819 0.06155 0.08177 0.09020 0.09115 0.10341 0.10753 0.11332 0.12569 0.13477 0.13908 0.14631 0.15032 0.15431 0.15848 0.16110 0.17184 0.17613 0.17849 0.18495 0.18691 0.19296 0.19447 0.20008 0.20722 0.21024 0.21527 0.22056 0.23970 0.24483 0.24910 0.25426 0.26794 0.27441 0.27682 0.27972 0.28688 0.29558 0.30970 0.31258 0.31555 0.31974 0.34472 0.34890 0.36280 0.36472 0.38249 0.38625 0.40029 0.41420 0.42863 0.44523 0.45977 0.47108 0.48289 0.49831 0.50762 0.51544 0.53341 0.54694 0.61767 0.66936 0.67427 0.70935 0.75189 0.80940 0.82834 0.84561 0.86308 0.87094 0.89278 0.92464 0.95015 0.96043 0.97417 0.99409 1.00755 1.01704 1.02795 1.04578 1.06063 1.08075 1.08337 1.08667 1.10152 1.11152 1.11569 1.12959 1.15765 1.16989 1.19532 1.21092 1.22130 1.25139 1.27771 1.30977 1.40550 1.48163 1.67780 1.75933 22.39754 22.47414 22.54795 22.56353 22.61958 22.63283 22.63672 22.66076 22.66410 22.68444 41.52389 41.55903</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="160">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="160">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13243 0.85924 0.95021 0.91406 1.02463 1.17657 1.20686 0.20480 0.40054 0.41884 1.13253 0.85917 0.97535 0.85581 1.24991 1.08999 1.03811 0.43793 0.33478 0.27796 1.17429 0.81416 0.72490 0.63155 0.86759 0.88689 0.91070 0.09884 0.11297 0.18028 1.17451 0.81401 0.74805 0.55333 0.79272 0.79270 0.93822 0.01552 0.00178 0.12419 1.17430 0.81425 0.72483 0.61172 0.88196 0.87778 0.89606 0.09695 0.11006 0.15810 1.17431 0.81429 0.72445 0.60799 0.87259 0.87640 0.90072 0.11994 0.09069 0.16807 1.17422 0.81429 0.72539 0.69759 0.93173 0.87234 0.91555 0.23576 0.14833 0.20678 1.17426 0.81436 0.72477 0.68571 0.91492 0.87976 0.90480 0.22473 0.16308 0.21004 1.17425 0.81418 0.72650 0.64952 0.89658 0.88885 0.89864 0.13076 0.15537 0.15721 1.17469 0.81393 0.80892 0.24960 0.80502 0.81934 0.79775 0.06318 0.10475 0.09990 1.17429 0.81434 0.72501 0.60319 0.87236 0.90386 0.88071 0.10865 0.14389 0.12460 1.17426 0.81438 0.72475 0.68519 0.89633 0.89913 0.90613 0.18420 0.19185 0.20696 0.51101 0.30139 0.51115 0.28218 0.51232 0.25864 0.51305 0.30224 0.51219 0.27458 0.51399 0.28977 0.51415 0.29451 0.50820 0.27764 0.50880 0.24167 0.50861 0.27115 0.51084 0.27861 0.51078 0.27825 0.51135 0.27306 0.50575 0.26456 0.50883 0.25429 0.51332 0.27886 0.51144 0.25889 0.51086 0.26669 0.51055 0.28113 0.51095 0.27994</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.288175 -0.251527 -0.402168 0.044973 -0.346006 -0.349448 -0.721986 -0.696445 -0.491864 0.262917 -0.350895 -0.683181 0.187608 0.206665 0.229043 0.184715 0.213233 0.196235 0.191340 0.214167 0.249526 0.220243 0.210542 0.210967 0.215587 0.229693 0.236879 0.207816 0.229669 0.222447 0.208312 0.209118</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">-4.29791267e-01 -2.10698719e-01 5.41273400e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0924 -0.5355 1.3758</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8283 -74.4104 -78.1740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6209 4.0411 2.5119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3092 0.7272 -3.0364 -5.6209 4.0411 2.5119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.6482 1.4998 -23.0979 -3.1660 -5.3626 -0.3953 -1.1641 -4.2679 -4.2069 8.2342</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3678.0398 -1202.5434 -269.8069 51.7886 -15.4488 48.3029 -62.8465 -15.9404 -54.3344 -832.1980 -668.1805 -253.8097 -6.8914 -7.5364 16.2191</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">-542.8099146</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.719E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.451E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7168549,0.5406552,-2.2575101,-4.1789796,3.0044414,1.8675069</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4297913 -0.2106987 0.5412734</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.28903156"
                        y3="0.57003038"
                        z3="0.64195762">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044496 -0.000041372 0.000041087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009917 0.000032007 -0.000047431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003504 0.000008799 0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011093 0.000026555 -0.000009952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002258 -0.000005952 -0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002812 0.000006474 0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018505 0.000024220 0.000005398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002289 -0.000011438 -0.000004029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002361 -0.000002107 -0.000011714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000069846 -0.000041790 0.000025106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008819 0.000015962 -0.000011942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011455 -0.000011782 0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002997 -0.000002357 0.000005204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007736 -0.000001512 0.000000792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000618 0.000003099 0.000001870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000681 0.000003969 0.000000811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001939 -0.000001824 -0.000001942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000708 -0.000001352 0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000395 -0.000002434 0.000001496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008973 -0.000004766 0.000006519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012114 -0.000012616 0.000004375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005697 0.000000146 0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003776 0.000001330 0.000001870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001639 0.000004018 -0.000002181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003784 0.000006154 -0.000003646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005533 0.000000447 0.000005920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002178 -0.000000636 -0.000005208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001809 0.000000669 0.000001960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001051 0.000000279 0.000002214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003415 0.000004011 -0.000002881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002561 -0.000001307 -0.000006159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000289 0.000005104 -0.000006543</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.79513868"
                        y3="1.21933007"
                        z3="-1.02057295"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.09161332"
                        y3="1.03815612"
                        z3="0.53929895"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71220986"
                        y3="1.59090086"
                        z3="0.15372784"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.46357289"
                        y3="-0.27558634"
                        z3="-0.18165562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.86419909"
                        y3="-0.79853036"
                        z3="0.20986116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.37860421"
                        y3="2.94591529"
                        z3="0.79181532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.23506127"
                        y3="-2.11400158"
                        z3="-0.50811324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.42847901"
                        y3="-0.52079343"
                        z3="0.62149391"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5131125"
                        y3="0.50539005"
                        z3="-0.02865638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.45942441"
                        y3="-1.11355931"
                        z3="-0.36395727"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.46138611"
                        y3="-2.0510201"
                        z3="0.34074689"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.84394703"
                        y3="1.81849041"
                        z3="0.3028328"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1218354"
                        y3="0.88755059"
                        z3="1.63693524"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59848777"
                        y3="1.64941679"
                        z3="-0.94608692"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42560638"
                        y3="-0.11768123"
                        z3="-1.28008656"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.70274335"
                        y3="-1.04531121"
                        z3="0.05308648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9012437"
                        y3="-0.95232783"
                        z3="1.30785309"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62319227"
                        y3="-0.02275401"
                        z3="-0.02085365"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10152952"
                        y3="3.71140802"
                        z3="0.45463505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63143225"
                        y3="3.27868627"
                        z3="0.49879296"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.42999716"
                        y3="2.8812509"
                        z3="1.89337981"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.23573216"
                        y3="-1.97973098"
                        z3="-1.60638745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50824996"
                        y3="-2.91331871"
                        z3="-0.26944695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.23861723"
                        y3="-2.46985652"
                        z3="-0.21057555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.96033214"
                        y3="-0.00968673"
                        z3="1.45094079"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.81136928"
                        y3="-1.30839215"
                        z3="1.08969106"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.92581437"
                        y3="-1.66434007"
                        z3="-1.16248206"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.99277449"
                        y3="-0.28492292"
                        z3="-0.86453298"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.18563797"
                        y3="-2.47159431"
                        z3="-0.38020829"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.03535499"
                        y3="-1.5105876"
                        z3="1.11746642"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.94575681"
                        y3="-2.89763336"
                        z3="0.83240146"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243670</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H20O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.28903"
                        y3="0.57003"
                        z3="0.64196"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.79514"
                        y3="1.21933"
                        z3="-1.02057"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.09161"
                        y3="1.03816"
                        z3="0.5393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71221"
                        y3="1.5909"
                        z3="0.15373"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.46357"
                        y3="-0.27559"
                        z3="-0.18166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.8642"
                        y3="-0.79853"
                        z3="0.20986"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3786"
                        y3="2.94592"
                        z3="0.79182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.23506"
                        y3="-2.1140"
                        z3="-0.50811"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.42848"
                        y3="-0.52079"
                        z3="0.62149"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51311"
                        y3="0.50539"
                        z3="-0.02866"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.45942"
                        y3="-1.11356"
                        z3="-0.36396"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.46139"
                        y3="-2.05102"
                        z3="0.34075"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.84395"
                        y3="1.81849"
                        z3="0.30283"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12183"
                        y3="0.88755"
                        z3="1.63694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.59849"
                        y3="1.64942"
                        z3="-0.94609"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42561"
                        y3="-0.11768"
                        z3="-1.28009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.70274"
                        y3="-1.04531"
                        z3="0.05309"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.90124"
                        y3="-0.95233"
                        z3="1.30785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.62319"
                        y3="-0.02275"
                        z3="-0.02085"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10153"
                        y3="3.71141"
                        z3="0.45464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63143"
                        y3="3.27869"
                        z3="0.49879"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4300"
                        y3="2.88125"
                        z3="1.89338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.23573"
                        y3="-1.97973"
                        z3="-1.60639"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50825"
                        y3="-2.91332"
                        z3="-0.26945"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.23862"
                        y3="-2.46986"
                        z3="-0.21058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.96033"
                        y3="-0.00969"
                        z3="1.45094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.81137"
                        y3="-1.30839"
                        z3="1.08969"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.92581"
                        y3="-1.66434"
                        z3="-1.16248"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.99277"
                        y3="-0.28492"
                        z3="-0.86453"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.18564"
                        y3="-2.47159"
                        z3="-0.38021"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.03536"
                        y3="-1.51059"
                        z3="1.11747"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.94576"
                        y3="-2.89763"
                        z3="0.8324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C10H20O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/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-20282.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=000243670-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000243670</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000244 0.000070 0.088541 0.030544</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">-1.919708e-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">719.4132069476</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.289032"
                                 y3="0.57003"
                                 z3="0.641958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.795139"
                                 y3="1.21933"
                                 z3="-1.020573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.091613"
                                 y3="1.038156"
                                 z3="0.539299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.71221"
                                 y3="1.590901"
                                 z3="0.153728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.463573"
                                 y3="-0.275586"
                                 z3="-0.181656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.864199"
                                 y3="-0.79853"
                                 z3="0.209861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.378604"
                                 y3="2.945915"
                                 z3="0.791815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.235061"
                                 y3="-2.114002"
                                 z3="-0.508113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.428479"
                                 y3="-0.520793"
                                 z3="0.621494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.513113"
                                 y3="0.50539"
                                 z3="-0.028656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.459424"
                                 y3="-1.113559"
                                 z3="-0.363957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.461386"
                                 y3="-2.05102"
                                 z3="0.340747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.843947"
                                 y3="1.81849"
                                 z3="0.302833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.121835"
                                 y3="0.887551"
                                 z3="1.636935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.598488"
                                 y3="1.649417"
                                 z3="-0.946087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.425606"
                                 y3="-0.117681"
                                 z3="-1.280087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.702743"
                                 y3="-1.045311"
                                 z3="0.053086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.901244"
                                 y3="-0.952328"
                                 z3="1.307853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.623192"
                                 y3="-0.022754"
                                 z3="-0.020854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.10153"
                                 y3="3.711408"
                                 z3="0.454635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.631432"
                                 y3="3.278686"
                                 z3="0.498793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.429997"
                                 y3="2.881251"
                                 z3="1.89338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.235732"
                                 y3="-1.979731"
                                 z3="-1.606387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.50825"
                                 y3="-2.913319"
                                 z3="-0.269447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.238617"
                                 y3="-2.469857"
                                 z3="-0.210576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.960332"
                                 y3="-0.009687"
                                 z3="1.450941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.811369"
                                 y3="-1.308392"
                                 z3="1.089691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.925814"
                                 y3="-1.66434"
                                 z3="-1.162482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.992774"
                                 y3="-0.284923"
                                 z3="-0.864533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.185638"
                                 y3="-2.471594"
                                 z3="-0.380208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.035355"
                                 y3="-1.510588"
                                 z3="1.117466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.945757"
                                 y3="-2.897633"
                                 z3="0.832401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.335371 0.000000 2.428405 4.192000 0.000000 1.510970 2.793537 1.535234 0.000000 2.995036 4.590772 1.544036 2.581381 0.000000 4.394200 6.133012 2.573714 3.955700 1.545480 0.000000 2.472453 3.315268 2.576375 1.534442 3.958890 5.148681 0.000000 5.384618 6.909199 3.953169 5.155077 2.573814 1.543856 6.493445 0.000000 2.401572 2.474981 4.782082 3.813395 4.963602 6.312240 4.463943 6.943853 0.000000 1.397239 1.254252 3.687880 2.482672 4.055535 5.538283 3.194985 6.335029 1.521066 0.000000 3.727965 2.939959 6.021608 4.998463 5.984758 7.352820 5.704875 7.760591 1.544452 2.553732 0.000000 4.936514 4.433650 7.247360 6.329665 7.167993 8.420287 6.971250 8.738004 2.559907 3.919694 1.542520 0.000000 3.389575 4.861226 1.109434 2.149030 2.182789 2.810401 2.754652 4.249391 5.776873 4.562684 6.983839 8.266948 0.000000 2.627371 4.745009 1.108332 2.163711 2.185623 2.813404 2.826649 4.251620 4.870309 4.016601 6.257672 7.324896 1.779866 0.000000 2.115338 2.433100 2.193042 1.107226 2.787209 4.241878 2.179348 5.251648 4.040996 2.570863 4.943638 6.399336 2.574970 3.094031 0.000000 3.396537 4.435046 2.181210 2.812615 1.110372 2.180149 4.227129 2.802743 5.228829 4.179450 6.038596 7.334546 2.535627 3.100288 2.563699 0.000000 2.631210 4.303083 2.174502 2.817960 1.107449 2.181140 4.269537 2.805295 4.202999 3.571146 5.179435 6.252254 3.092907 2.533806 3.078845 1.777745 0.000000 4.507705 6.525829 2.797761 4.239099 2.177961 1.109330 5.279355 2.181434 6.381434 5.764240 7.549859 8.489758 3.131353 2.580648 4.770484 3.093796 2.533080 0.000000 4.992059 6.613409 2.801463 4.234400 2.180306 1.109562 5.243086 2.182060 7.098360 6.158996 8.163103 9.315266 2.580827 3.135874 4.455385 2.534574 3.095176 1.775043 0.000000 3.440495 4.096020 2.851966 2.176847 4.261003 5.294506 1.105573 6.684407 5.513649 4.165151 6.689746 8.010280 2.577246 3.226922 2.543006 4.407308 4.811348 5.506071 5.154819 0.000000 2.733963 2.811340 3.526555 2.184734 4.761819 6.076008 1.103074 7.333328 4.204816 2.957488 5.294685 6.565005 3.774762 3.820127 2.500980 4.903591 4.933962 6.253096 6.227408 1.786716 0.000000 2.724849 4.025461 2.826925 2.184270 4.290318 5.307426 1.104657 6.722963 4.621957 3.621411 6.015120 7.117836 3.080009 2.627341 3.099738 4.800723 4.519342 5.204683 5.447974 1.791676 1.797070 0.000000 5.659490 6.851903 4.278885 5.316260 2.841569 2.198188 6.700060 1.106452 7.176605 6.458659 7.842787 8.912703 4.473105 4.817572 5.180372 2.617300 3.169073 3.108092 2.548293 6.816164 7.468067 7.096558 0.000000 5.232947 6.765273 4.274937 5.318356 2.838431 2.197446 6.726930 1.106401 6.462407 6.079444 7.196982 8.039340 4.812361 4.472477 5.453725 3.163717 2.617888 2.547117 3.108096 7.085450 7.487863 6.908727 1.785560 0.000000 6.365739 7.983728 4.772012 6.091866 3.537871 2.204343 7.345414 1.105570 7.954593 7.380450 8.804487 9.724682 4.938416 4.939617 6.248215 3.819636 3.821159 2.529246 2.530426 7.467666 8.246601 7.495586 1.787258 1.787259 0.000000 2.850679 2.996087 5.239391 4.210963 5.670522 6.981173 4.507607 7.748530 1.109991 2.132828 2.182082 2.766358 6.192741 5.164112 4.600388 6.039744 4.977026 6.927501 7.725036 5.598026 4.140502 4.477455 8.062981 7.296120 8.719853 0.000000 2.458952 3.292849 4.587209 3.956056 4.578006 5.765946 4.794146 6.305656 1.104692 2.151618 2.206159 2.852193 5.662906 4.537812 4.324400 4.998560 3.673247 5.727855 6.655055 5.838379 4.773122 4.818998 6.654845 5.720262 7.262369 1.771229 0.000000 3.898850 3.100664 5.947614 5.056107 5.651208 6.981205 5.999409 7.204757 2.176606 2.826484 1.107132 2.183392 6.896912 6.310915 4.842367 5.571686 4.825385 7.295083 7.809328 6.908924 5.697151 6.423563 7.182219 6.614729 8.259111 3.093388 2.537907 0.000000 4.088785 2.667719 6.382871 5.166473 6.492367 7.946706 5.682495 8.436222 2.170468 2.733497 1.105295 2.188926 7.247610 6.709730 4.982771 6.433992 5.818860 8.214634 8.661143 6.607783 5.084937 6.098495 8.433922 7.970443 9.508952 2.550120 3.102420 1.769172 0.000000 5.854319 5.052571 8.131557 7.181474 7.960672 9.222086 7.853905 9.428351 3.522919 4.740618 2.196438 1.105079 9.129381 8.291676 7.124540 8.017588 7.047824 9.366384 10.116279 8.857480 7.387771 8.084399 9.513551 8.705807 10.425635 3.790261 3.859965 2.523968 2.537523 0.000000 5.204100 4.745805 7.591050 6.601706 7.710180 8.974009 7.019788 9.431184 2.832223 4.217102 2.199046 1.106707 8.592426 7.566128 6.781155 7.959547 6.837496 8.956043 9.838544 8.085168 6.535628 7.054103 9.674323 8.768373 10.403768 2.582563 3.230440 3.109978 2.552949 1.785818 0.000000 5.043074 5.000805 7.212918 6.504167 6.998782 8.111054 7.269718 8.326874 2.827717 4.270801 2.202433 1.106504 8.283860 7.196566 6.669996 7.265329 5.995330 8.098499 9.078538 8.324496 7.017333 7.325872 8.586442 7.535021 9.253298 3.113501 2.673480 2.557509 3.115774 1.785843 1.786723 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H20O2</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="-0.275474"
                                 y3="0.601871"
                                 z3="-0.46269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.732523"
                                 y3="1.118537"
                                 z3="1.287745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.12664"
                                 y3="0.936111"
                                 z3="-0.339046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.780378"
                                 y3="1.505456"
                                 z3="0.130391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.43759"
                                 y3="-0.472014"
                                 z3="0.212808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.806508"
                                 y3="-1.01214"
                                 z3="-0.259248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.510528"
                                 y3="2.942569"
                                 z3="-0.334793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.116249"
                                 y3="-2.421564"
                                 z3="0.289455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.46725"
                                 y3="-0.376527"
                                 z3="-0.54269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.495515"
                                 y3="0.516949"
                                 z3="0.213004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.518527"
                                 y3="-1.032698"
                                 z3="0.379042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.572705"
                                 y3="-1.827336"
                                 z3="-0.418848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.919571"
                                 y3="1.643994"
                                 z3="-0.021234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.139855"
                                 y3="0.918245"
                                 z3="-1.447156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.67912"
                                 y3="1.435878"
                                 z3="1.23078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.417017"
                                 y3="-0.446625"
                                 z3="1.322699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.636726"
                                 y3="-1.169168"
                                 z3="-0.101891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.826372"
                                 y3="-1.033464"
                                 z3="-1.368195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.60581"
                                 y3="-0.308408"
                                 z3="0.05221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.274194"
                                 y3="3.624991"
                                 z3="0.081628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4788"
                                 y3="3.286818"
                                 z3="0.010885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.549213"
                                 y3="3.009338"
                                 z3="-1.436752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.133062"
                                 y3="-2.421494"
                                 z3="1.395778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.347824"
                                 y3="-3.14926"
                                 z3="-0.033202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.097896"
                                 y3="-2.787832"
                                 z3="-0.063393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.979519"
                                 y3="0.256881"
                                 z3="-1.296649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.894888"
                                 y3="-1.131099"
                                 z3="-1.111345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.006778"
                                 y3="-1.701782"
                                 z3="1.097499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.004883"
                                 y3="-0.245495"
                                 z3="0.983562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.311208"
                                 y3="-2.295888"
                                 z3="0.256632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.1251"
                                 y3="-1.169162"
                                 z3="-1.11632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.104883"
                                 y3="-2.632568"
                                 z3="-1.016421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H20O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1092991 0.3747577 0.3007506</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= 6328 NPrTT= 31188 LenC2= 5767 LenP2D= 18797.</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= 160 RedAO= T EigKep= 2.92D-03 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 156 156 156 156 156 MxSgAt= 32 MxSgA2= 32.</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">-542.434810784672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.562838346496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128027561824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.638690126491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075851779995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.991134417048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.647555709443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.751463377913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.760328960864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.795537714091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044074336179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809506457081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013968742990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809862470522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356013440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809894280119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031809597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916544544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022264424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916502211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916684836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916748194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916770723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916772041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916772066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-542.809916772070</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">-542.809916772</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">5.399740890157e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.703259527882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.010623151469e+02</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=85137806.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97606 IEndB=       97606 NGot=   939524096 MDV=   856472851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472851 LenY=   856446810</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=  12880 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523612 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=85049498.</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= 12880 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.08D+02 3.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.83D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 4.36D-02 1.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 6.63D-06 2.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 3.18D-10 2.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 1.17D-14 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 99 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 115.99 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">135.118 4.879 114.663 -2.530 1.451 98.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">183.572 4.790 165.743 -12.484 13.545 181.631</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">PT1235.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T13:43:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.79501 -18.75223 -10.02030 -9.95569 -9.90745 -9.89538 -9.89409 -9.88942 -9.88796 -9.88715 -9.88368 -9.87955 -0.99602 -0.91994 -0.73699 -0.71791 -0.69624 -0.64467 -0.63925 -0.58307 -0.55427 -0.52250 -0.51508 -0.48907 -0.44260 -0.42580 -0.41133 -0.39996 -0.39939 -0.38640 -0.37280 -0.36427 -0.35849 -0.35492 -0.34336 -0.33592 -0.32811 -0.31763 -0.30589 -0.30371 -0.29726 -0.28657 -0.28468 -0.28365 -0.27655 -0.27508 -0.24708 -0.21942</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.03818 0.06157 0.08178 0.09020 0.09115 0.10342 0.10756 0.11332 0.12569 0.13476 0.13908 0.14632 0.15034 0.15432 0.15849 0.16110 0.17184 0.17614 0.17849 0.18496 0.18691 0.19296 0.19446 0.20009 0.20723 0.21027 0.21527 0.22057 0.23972 0.24483 0.24911 0.25429 0.26795 0.27443 0.27683 0.27972 0.28691 0.29559 0.30971 0.31259 0.31556 0.31974 0.34472 0.34890 0.36280 0.36473 0.38248 0.38630 0.40029 0.41421 0.42864 0.44524 0.45981 0.47110 0.48290 0.49831 0.50762 0.51547 0.53340 0.54693 0.61772 0.66936 0.67427 0.70934 0.75194 0.80940 0.82835 0.84562 0.86307 0.87096 0.89280 0.92465 0.95015 0.96044 0.97417 0.99409 1.00755 1.01704 1.02794 1.04578 1.06064 1.08076 1.08337 1.08667 1.10153 1.11151 1.11569 1.12959 1.15765 1.16989 1.19532 1.21092 1.22129 1.25139 1.27774 1.30977 1.40550 1.48164 1.67780 1.75935 22.39755 22.47414 22.54797 22.56353 22.61958 22.63284 22.63672 22.66077 22.66410 22.68444 41.52391 41.55905</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.288254 -0.251609 -0.402133 0.044727 -0.345866 -0.349434 -0.721874 -0.696526 -0.492054 0.263275 -0.350825 -0.683066 0.187613 0.206653 0.229067 0.184682 0.213179 0.196238 0.191342 0.214164 0.249505 0.220232 0.210562 0.210993 0.215605 0.229699 0.236892 0.207789 0.229644 0.222423 0.208271 0.209087</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.288254 -0.251609 -0.007867 0.273794 0.051995 0.038146 -0.037973 -0.059367 -0.025463 0.263275 0.086608 -0.043284</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">4.14036237e-01 -1.64518128e-01 -5.68899193e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.35118101e+02 4.87892256e+00 1.14662686e+02 -2.53043936e+00 1.45065172e+00 9.81807056e+01</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">-18.9249 -13.9600 -6.9756 -4.3224 -0.0004 0.0002 0.0003 37.7034 40.4195</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">-12.4042 37.6450 40.1914 54.7309 73.9599 95.7078 116.2734 134.8830 148.8707 211.4519 225.1593 226.9049 228.9761 249.4975 290.1671 320.6298 366.3705 439.0621 458.7663 484.3140 565.8891 688.5793 724.2352 738.6063 754.5026 804.2920 867.9649 874.8418 891.7571 904.7617 913.7758 935.6630 992.3891 1031.4452 1050.2975 1055.7126 1076.8981 1088.3921 1109.0902 1116.2130 1132.5334 1149.5762 1172.0522 1216.2954 1222.8063 1251.1530 1277.1018 1279.0563 1285.4636 1297.0363 1308.2314 1328.7502 1346.2063 1358.7901 1361.7058 1386.3710 1390.9112 1391.1851 1442.6100 1447.9266 1465.5536 1466.7841 1474.8267 1476.0903 1477.2076 1477.4731 1478.6003 1486.5532 1487.2654 1632.7136 2959.6616 2965.7434 2972.6429 2972.7576 2974.4356 2978.2300 2988.6195 2998.7887 3003.2116 3011.7864 3025.9305 3039.9679 3047.8654 3056.9562 3069.3640 3071.9235 3075.4424 3078.9933 3084.7861 3099.5370</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">2.2380 3.3595 3.5663 1.5335 2.6591 3.1620 3.0361 2.6720 2.3813 1.1494 1.1205 2.7106 1.2498 2.3564 3.6132 3.2899 3.2442 2.8610 3.1577 2.7698 3.0572 4.5337 1.1987 1.2080 1.7673 1.5941 1.3310 2.7205 1.8910 1.4961 1.5046 2.8486 1.4844 3.1305 1.9022 2.3166 2.2115 1.8754 2.3497 1.8393 2.4968 2.5024 2.0586 1.4482 1.3341 1.3056 1.2355 1.2007 1.0591 1.2511 1.3405 1.2837 1.5368 1.6849 1.7136 1.2264 1.2155 1.2204 1.0850 1.0813 1.0550 1.0677 1.0501 1.0689 1.0427 1.0445 1.0463 1.0794 1.0803 9.8554 1.0599 1.0615 1.0363 1.0362 1.0601 1.0648 1.0365 1.0621 1.0957 1.0905 1.0961 1.0961 1.1026 1.0978 1.1007 1.0993 1.0992 1.1010 1.0987 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0002 0.0028 0.0034 0.0027 0.0086 0.0171 0.0242 0.0286 0.0311 0.0303 0.0335 0.0822 0.0386 0.0864 0.1792 0.1993 0.2566 0.3250 0.3916 0.3828 0.5768 1.2665 0.3705 0.3883 0.5928 0.6076 0.5908 1.2267 0.8860 0.7216 0.7402 1.4693 0.8613 1.9623 1.2364 1.5212 1.5111 1.3089 1.7029 1.3502 1.8869 1.9484 1.6661 1.2623 1.1753 1.2041 1.1872 1.1574 1.0311 1.2401 1.3517 1.3354 1.6409 1.8329 1.8721 1.3888 1.3855 1.3917 1.3304 1.3357 1.3351 1.3534 1.3458 1.3722 1.3406 1.3433 1.3478 1.4054 1.4079 15.4791 5.4703 5.5007 5.3955 5.3953 5.5261 5.5646 5.4544 5.6271 5.8225 5.8283 5.9132 5.9683 6.0350 6.0443 6.1096 6.1121 6.1256 6.1495 6.1599 6.2293</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0093 1.6073 0.4604 0.0213 0.0337 1.4027 0.6265 0.6733 2.2209 1.4897 0.4737 2.8631 1.3784 4.5074 2.2240 1.1588 3.8209 2.0554 4.9821 1.8862 3.5096 2.3968 4.9800 13.7257 8.8722 4.2665 0.4843 2.4039 5.2373 2.0759 4.1315 53.7761 33.6743 1.1179 69.1389 0.4199 4.7998 83.7499 30.6415 50.2143 21.4049 201.9071 1.1310 2.4300 7.0788 3.0160 14.5146 14.8350 1.1694 41.2478 2.5297 2.8475 4.7686 27.8069 1.5732 27.1566 8.0295 8.2338 19.7314 1.5820 9.8459 0.3823 4.6576 3.8266 14.6687 12.0263 9.0516 16.9775 15.8646 166.9512 4.5951 23.9421 35.3549 42.1303 58.7569 6.2938 28.5716 26.2029 6.8577 6.7207 4.0380 1.5533 44.1566 2.0216 87.3862 56.4305 48.8826 74.5286 44.3441 21.8144</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">-0.02 0.06 -0.03 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.05 -0.01 0.00 -0.06 -0.04 0.02 0.04 0.04 0.00 -0.10 -0.05 0.03 -0.04 0.10 -0.03 -0.01 0.06 -0.02 0.15 -0.14 0.01 0.09 -0.09 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.06 -0.01 0.00 -0.06 0.01 0.00 -0.05 -0.05 0.02 -0.04 -0.06 0.02 0.05 0.02 0.01 0.05 0.06 -0.01 0.05 0.05 0.00 -0.11 -0.05 0.03 -0.12 -0.03 0.02 -0.11 -0.08 0.04 -0.21 0.19 0.16 -0.06 0.25 -0.24 0.31 -0.23 -0.18 0.18 -0.28 0.22 0.23 -0.27 0.06 -0.07 -0.01 0.23 0.07 0.06 -0.19 0.04 -0.02 0.06 -0.12 0.20 -0.14 0.02 0.02 0.09 0.01 0.01 0.07 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.06 -0.08 -0.08 -0.14 0.06 -0.06 0.01 -0.02 0.06 -0.04 0.00 0.05 0.02 0.12 -0.15 0.05 0.01 0.00 0.15 0.06 0.08 0.08 -0.01 0.01 0.06 -0.02 -0.08 0.01 -0.02 0.02 -0.03 -0.01 0.08 -0.02 0.00 -0.07 0.06 0.00 0.01 0.06 0.00 0.00 0.05 0.02 0.00 0.06 -0.10 -0.18 -0.14 -0.09 -0.02 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">172.14633</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1626.92033 4815.75547 6000.79088</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 0.00626 0.00605 -0.0062 0.99993 -0.01023 -0.00611 0.01019 0.99993</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05324 0.01799 0.01443</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.10930 0.37476 0.30075</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">740693.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="89">54.16 57.83 78.75 106.41 137.70 167.29 194.07 214.19 304.23 323.95 326.47 329.45 358.97 417.49 461.31 527.12 631.71 660.06 696.82 814.19 990.71 1042.01 1062.69 1085.56 1157.20 1248.81 1258.70 1283.04 1301.75 1314.72 1346.21 1427.82 1484.02 1511.14 1518.93 1549.41 1565.95 1595.73 1605.98 1629.46 1653.98 1686.32 1749.98 1759.34 1800.13 1837.46 1840.27 1849.49 1866.14 1882.25 1911.77 1936.89 1954.99 1959.19 1994.68 2001.21 2001.60 2075.59 2083.24 2108.60 2110.37 2121.94 2123.76 2125.37 2125.75 2127.37 2138.82 2139.84 2349.11 4258.29 4267.04 4276.96 4277.13 4279.54 4285.00 4299.95 4314.58 4320.95 4333.28 4353.63 4373.83 4385.19 4398.27 4416.12 4419.81 4424.87 4429.98 4438.31 4459.54</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.282115</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.297078</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.298023</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.238756</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-542.527801</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-542.512838</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-542.511894</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-542.571161</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">186.420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">53.675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.737</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.337</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.219</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">184.642</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">47.713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.180</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.379</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.250</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.639</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.045</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.540</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.161</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.687</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.031</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.917</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.903</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.734</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.541</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.095</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.385</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.830</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.770</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.285</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.105</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.512</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.878674e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.943828</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.922361</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.403237e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.605560</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.907279</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.887773e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.948302</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.301641</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.245452e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.389966</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.713440</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0524 -0.4182 -1.4460</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8366</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.2202 -74.3129 -79.1500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9264 4.6158 -2.2500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0075 0.9148 -3.9223 4.9264 4.6158 -2.2500</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.1061 11.8524 -2.9658 1.9113 -0.3536 -6.5509 4.9124 -2.2809 -2.6322 8.7285</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3682.1520 -1218.2945 -253.8000 9.3385 -0.4746 17.5148 8.8473 4.5868 -6.9022 -830.6806 -670.0940 -249.7570 -13.0172 0.0572 6.5540</array>
                  </list>
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                        <array dataType="xsd:double" id="a1.48" size="3">0.000090573 0.000094273 -0.000049982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000046876 0.000052105 -0.000019070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000033676 -0.000047338 -0.000012289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000005971 -0.000011570 0.000001611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000005816 -0.000015665 0.000025696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000029349 0.000041840 0.000020005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000027646 -0.000030651 -0.000003184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000017525 -0.000011478 -0.000017431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000013068 -0.000005863 -0.000016330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000021756 0.000001561 0.000048056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000034240 0.000011358 -0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000048842 -0.000001513 0.000017401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000018881 -0.000005672 0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000009515 0.000025180 -0.000013612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000093798 -0.000000688 -0.000062700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000004693 0.000029143 -0.000045770</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.795139"
                        y3="1.21933"
                        z3="-1.020573"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.091613"
                        y3="1.038156"
                        z3="0.539299"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71221"
                        y3="1.590901"
                        z3="0.153728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.463573"
                        y3="-0.275586"
                        z3="-0.181656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.864199"
                        y3="-0.79853"
                        z3="0.209861"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.378604"
                        y3="2.945915"
                        z3="0.791815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.235061"
                        y3="-2.114002"
                        z3="-0.508113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.428479"
                        y3="-0.520793"
                        z3="0.621494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.513113"
                        y3="0.50539"
                        z3="-0.028656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.459424"
                        y3="-1.113559"
                        z3="-0.363957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.461386"
                        y3="-2.05102"
                        z3="0.340747"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.843947"
                        y3="1.81849"
                        z3="0.302833"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.121835"
                        y3="0.887551"
                        z3="1.636935"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.598488"
                        y3="1.649417"
                        z3="-0.946087"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.425606"
                        y3="-0.117681"
                        z3="-1.280087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.702743"
                        y3="-1.045311"
                        z3="0.053086"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.901244"
                        y3="-0.952328"
                        z3="1.307853"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.623192"
                        y3="-0.022754"
                        z3="-0.020854"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.10153"
                        y3="3.711408"
                        z3="0.454635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.631432"
                        y3="3.278686"
                        z3="0.498793"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.429997"
                        y3="2.881251"
                        z3="1.89338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.235732"
                        y3="-1.979731"
                        z3="-1.606387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50825"
                        y3="-2.913319"
                        z3="-0.269447"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.238617"
                        y3="-2.469857"
                        z3="-0.210576"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.960332"
                        y3="-0.009687"
                        z3="1.450941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.811369"
                        y3="-1.308392"
                        z3="1.089691"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.925814"
                        y3="-1.66434"
                        z3="-1.162482"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.992774"
                        y3="-0.284923"
                        z3="-0.864533"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.185638"
                        y3="-2.471594"
                        z3="-0.380208"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.035355"
                        y3="-1.510588"
                        z3="1.117466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.945757"
                        y3="-2.897633"
                        z3="0.832401"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H20O2/c1-4-6-8-9(3)12-10(11)7-5-2/h9H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,7,6,11,5,9,3,4,10,2,1/CRV:10.3,11.1/rA:32OO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s4;s6;;s1s2s9;s9;s11;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
