<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231621</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.7461"
                        y3="2.12431"
                        z3="0.49092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.90472"
                        y3="-1.51612"
                        z3="-0.45721"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.46586"
                        y3="-0.7713"
                        z3="0.70413"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.44445"
                        y3="-2.13568"
                        z3="-0.74126"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.12607"
                        y3="-0.63449"
                        z3="0.2315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.58181"
                        y3="-0.3506"
                        z3="0.48815"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.85965"
                        y3="0.41127"
                        z3="0.15451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30478"
                        y3="-0.0117"
                        z3="-0.82431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.21697"
                        y3="0.06701"
                        z3="-0.07573"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25439"
                        y3="-1.95023"
                        z3="0.06252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.58915"
                        y3="1.82667"
                        z3="0.29554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.55395"
                        y3="-1.32823"
                        z3="-0.23879"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.80041"
                        y3="0.24368"
                        z3="-0.61154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.60309"
                        y3="-2.31899"
                        z3="-0.1758"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23743"
                        y3="1.06474"
                        z3="-0.14619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.57808"
                        y3="2.78581"
                        z3="0.22859"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.92333"
                        y3="2.38998"
                        z3="0.00575"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.53363"
                        y3="-1.02139"
                        z3="-0.28571"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.11146"
                        y3="3.51194"
                        z3="0.69158"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.36863"
                        y3="-2.87573"
                        z3="-0.63741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.69475"
                        y3="0.48099"
                        z3="1.21936"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.06467"
                        y3="-1.22364"
                        z3="0.97363"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.83987"
                        y3="0.89389"
                        z3="-1.26948"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.15969"
                        y3="-0.83147"
                        z3="-1.55826"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.48913"
                        y3="-2.7478"
                        z3="0.10808"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9599"
                        y3="1.00031"
                        z3="0.18889"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.24755"
                        y3="0.68339"
                        z3="-1.53054"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.84469"
                        y3="-3.3690"
                        z3="-0.30075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.26345"
                        y3="0.73719"
                        z3="-0.32251"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.36349"
                        y3="3.8432"
                        z3="0.33876"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.69249"
                        y3="3.15949"
                        z3="-0.0432"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.62542"
                        y3="3.90896"
                        z3="1.58762"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.19678"
                        y3="3.4376"
                        z3="0.83404"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.87133"
                        y3="4.10154"
                        z3="-0.19779"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.44554"
                        y3="-2.72565"
                        z3="-0.78754"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.90715"
                        y3="-3.3209"
                        z3="-1.52359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.17636"
                        y3="-3.46582"
                        z3="0.26327"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.99331"
                        y3="-1.57495"
                        z3="0.95044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C16H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/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-29935.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=000231621.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">000231621</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 19 12 20 18 38 18 6 7 10 8 21 22 9 11 13 23 24 12 15 14 25 16 14 18 26 27 28 17 29 17 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3819 1.4489 1.3812 1.4478 1.3825 0.9923 1.2071 1.5052 1.4392 1.38 1.5363 1.1131 1.1095 1.4191 1.4479 1.5321 1.111 1.1098 1.4446 1.4289 1.4184 1.0913 1.3793 1.3747 1.4981 1.1129 1.1126 1.0847 1.3704 1.0914 1.4199 1.0846 1.0891 1.094 1.0971 1.0937 1.0976 1.0938 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 18 6 6 7 5 5 5 8 8 21 5 5 9 6 6 6 13 13 23 7 7 12 5 5 14 1 1 7 2 2 9 8 8 8 18 18 26 10 10 12 9 9 17 11 11 17 15 15 16 3 3 4 1 1 1 32 32 33 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">19 20 38 7 10 10 8 21 22 21 22 22 9 11 11 13 23 24 23 24 24 12 15 15 14 25 25 7 16 16 9 14 14 18 26 27 26 27 27 12 28 28 17 29 29 17 30 30 16 31 31 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">118.0028 117.4385 112.9307 122.3093 117.861 119.8293 110.5531 110.5515 110.3099 110.4052 110.0348 104.8487 119.1771 125.2516 115.5712 112.1802 108.9773 109.9078 109.163 110.034 106.4019 118.4066 121.4449 120.1484 122.0458 120.2541 117.7 113.8806 123.358 122.7593 112.1712 125.8513 121.9775 111.5447 110.677 110.0892 110.3375 108.4635 105.5329 118.558 118.8703 122.5717 120.4033 118.0211 121.5756 119.5419 122.0856 118.3723 120.275 121.0922 118.6326 119.1429 109.4504 131.3992 110.4249 101.6857 110.3833 110.9615 111.8909 111.0567 101.7114 110.3551 110.353 111.0249 111.0296 111.9257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">19 19 11 11 11 20 20 12 12 12 38 38 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 9 9 6 6 6 23 23 23 24 24 24 7 7 15 15 7 7 12 12 5 5 25 25 1 1 7 7 2 2 9 9 8 8 26 26 27 27 9 9 29 29 11 11 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">11 11 19 19 19 12 12 20 20 20 18 18 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 16 32 33 34 9 14 35 36 37 4 13 8 21 22 8 21 22 9 11 9 11 14 25 14 25 13 23 24 13 23 24 13 23 24 12 15 12 15 1 16 1 16 18 26 27 18 26 27 18 26 27 2 14 2 14 17 29 17 29 12 28 12 28 17 30 17 30 10 28 10 28 3 4 3 4 3 4 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">177.8109 -2.7088 -61.1552 -178.9847 63.0942 -179.9602 0.0229 179.9818 62.0959 -62.1277 -0.0397 179.0809 84.8292 -37.7344 -153.2393 -94.9471 142.4892 26.9844 179.3045 -0.629 -0.9234 179.1431 -179.6185 0.4884 0.5994 -179.2937 178.3077 -60.6908 55.5484 -59.0432 61.9583 178.1975 56.2146 177.216 -66.5448 0.6545 -179.2973 -179.4057 0.6425 -1.3264 179.1898 178.7379 -0.7459 -71.0005 52.256 168.539 168.1051 -68.6384 47.6446 51.6875 174.944 -68.773 179.9205 -0.0633 -0.127 179.8892 -0.1469 179.8109 179.9021 -0.1401 0.0001 179.9781 179.8958 -0.1262 -179.0974 0.7545 0.3375 -179.8106 179.7462 -0.2309 -0.2723 179.7506 139.3618 -41.6623 15.9123 -165.1117 -99.2289 79.747 -0.304 179.8326 179.7397 -0.1237 0.2103 -179.923 -179.6471 0.2196</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 62602 LenC2= 10741 LenP2D= 34485.</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= 236 RedAO= T EigKep= 2.49D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 13 out of a maximum of 201</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="108">0.00068 0.00242 0.00390 0.00627 0.01052 0.01059 0.01405 0.01527 0.01665 0.01794 0.01845 0.01927 0.01941 0.01945 0.01952 0.02001 0.02002 0.02083 0.02105 0.02119 0.02154 0.02204 0.02263 0.02689 0.03728 0.03882 0.04364 0.04665 0.04878 0.05210 0.05423 0.08297 0.09192 0.09656 0.09912 0.09959 0.10594 0.10603 0.12120 0.12983 0.13458 0.15151 0.15944 0.15983 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16094 0.16099 0.16397 0.21454 0.22060 0.22229 0.22357 0.22524 0.23420 0.23945 0.24378 0.24696 0.24912 0.24999 0.25059 0.25288 0.26228 0.28557 0.28972 0.29488 0.32063 0.32212 0.32289 0.32368 0.32522 0.32570 0.32695 0.32851 0.33948 0.34008 0.34325 0.34346 0.34376 0.34381 0.34470 0.34655 0.34677 0.34942 0.35461 0.35715 0.37331 0.37555 0.38397 0.38572 0.38798 0.40425 0.41689 0.44092 0.46495 0.47783 0.48138 0.48494 0.48755 0.49261 0.49736 0.50816 0.61883 0.96545</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17393186D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168833 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.66288 2.76521 2.65722 2.76440 2.66041 1.88226 2.36329 2.88381 2.74625 2.65074 2.93539 2.08181 2.08961 2.75202 2.74780 2.91217 2.08756 2.09049 2.72815 2.70676 2.68817 2.07179 2.65035 2.63734 2.86793 2.09131 2.09512 2.06632 2.62953 2.06359 2.69003 2.06585 2.06980 2.09244 2.07970 2.09288 2.07875 2.09296 2.09297 2.06130 2.04703 1.90081 2.19101 2.03134 2.06035 1.96152 1.94134 1.88726 1.89728 1.88755 1.88673 2.08003 2.18460 2.01853 1.96935 1.90049 1.90492 1.89531 1.91209 1.87954 2.08492 2.11973 2.07853 2.15695 2.06064 2.06558 2.03640 2.11867 2.12812 2.00672 2.16866 2.10780 1.98453 1.94325 1.93394 1.88595 1.86297 1.84615 2.07630 2.08242 2.12446 2.09958 2.06508 2.11853 2.10346 2.10439 2.07534 2.09696 2.10366 2.08257 2.11814 1.93539 2.22951 1.94400 1.83242 1.94561 1.91435 1.91203 1.91391 1.83600 1.94227 1.94200 1.91578 1.91560 1.91095 3.11627 -0.02608 -1.05336 -3.12403 1.08816 3.14024 0.00133 3.13791 1.06430 -1.07203 -0.00725 3.11726 1.41684 -0.71506 -2.78419 -1.69043 2.46085 0.39172 -3.10544 0.04504 0.00131 -3.13139 3.10542 -0.03092 -0.00453 -3.14087 3.12736 -1.05014 0.99725 -0.99913 1.10656 -3.12924 1.04538 -3.13211 -1.08473 0.00293 -3.13481 3.13646 -0.00127 -0.00785 3.13451 -3.14083 0.00153 -1.21267 0.92262 2.97223 2.96187 -1.18602 0.86358 0.91341 3.04869 -1.18488 3.13989 -0.00429 -0.00547 3.13354 0.00056 3.14069 -3.13720 0.00294 0.00328 -3.14105 3.13961 -0.00473 3.14134 -0.00042 -0.00105 3.14038 3.14005 0.00127 0.00129 -3.13750 2.97561 -0.18443 0.80901 -2.35102 -1.16969 1.95346 0.00001 3.14124 -3.14008 0.00115 0.00024 -3.14100 -3.14120 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00009 -0.00004 0.00004 -0.00006 -0.00013 0.00000 0.00009 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 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="191">0.00010 -0.00008 0.00003 -0.00008 -0.00018 0.00002 0.00004 -0.00005 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 -0.00003 -0.00003 -0.00009 -0.00005 0.00005 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00006 0.00003 0.00003 -0.00004 0.00007 0.00004 0.00004 -0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00011 -0.00002 0.00009 -0.00004 -0.00004 0.00008 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00007 -0.00003 -0.00003 0.00006 -0.00005 0.00003 -0.00020 0.00019 -0.00007 0.00010 -0.00002 0.00006 -0.00004 0.00003 0.00003 -0.00006 -0.00007 0.00003 0.00004 0.00002 -0.00007 0.00005 -0.00006 0.00016 -0.00010 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 -0.00054 -0.00061 -0.00066 -0.00053 -0.00059 -0.00064 0.00023 0.00031 0.00021 0.00029 -0.00015 -0.00011 -0.00014 -0.00009 0.00074 0.00063 0.00076 0.00082 0.00071 0.00084 0.00077 0.00067 0.00080 -0.00011 -0.00008 -0.00018 -0.00015 0.00012 0.00007 0.00020 0.00015 0.00049 0.00073 0.00075 0.00051 0.00075 0.00077 0.00047 0.00072 0.00074 -0.00005 -0.00007 -0.00008 -0.00011 0.00006 0.00003 0.00009 0.00006 -0.00005 0.00003 -0.00010 -0.00002 -0.00010 -0.00006 -0.00005 -0.00001 0.00013 0.00005 0.00016 0.00008 -0.00270 -0.00267 -0.00285 -0.00283 -0.00302 -0.00300 0.00005 0.00000 0.00008 0.00003 -0.00005 0.00000 -0.00010 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00012 -0.00006 0.00006 -0.00009 -0.00013 0.00000 0.00007 -0.00003 -0.00005 0.00005 0.00005 -0.00001 -0.00003 0.00010 0.00000 0.00011 -0.00001 0.00000 -0.00013 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00008 0.00010 -0.00014 0.00004 -0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00005 -0.00001 0.00007 -0.00006 -0.00009 -0.00015 0.00002 0.00001 0.00019 0.00003 -0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00011 -0.00005 -0.00003 0.00008 -0.00008 0.00003 0.00005 0.00020 -0.00003 -0.00012 0.00008 0.00006 -0.00021 0.00000 0.00008 -0.00008 0.00002 0.00003 -0.00005 -0.00006 0.00003 0.00003 0.00001 -0.00009 0.00008 -0.00011 0.00005 0.00006 0.00010 -0.00001 0.00001 -0.00007 -0.00001 -0.00003 -0.00004 0.00006 0.00007 -0.00004 -0.00004 -0.00001 0.00006 0.00008 -0.00052 -0.00049 -0.00045 -0.00012 -0.00009 -0.00003 0.00001 -0.00007 -0.00047 -0.00027 0.00130 0.00133 0.00128 0.00120 0.00123 0.00119 -0.00046 -0.00052 -0.00037 -0.00042 0.00030 0.00018 0.00021 0.00009 0.00081 0.00065 0.00061 0.00075 0.00059 0.00055 0.00080 0.00064 0.00060 0.00027 0.00026 0.00032 0.00031 -0.00035 -0.00037 -0.00040 -0.00042 -0.00059 -0.00036 -0.00071 -0.00034 -0.00011 -0.00046 -0.00048 -0.00025 -0.00061 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00006 -0.00002 0.00018 0.00010 0.00022 0.00014 0.00024 0.00016 -0.00020 -0.00012 -0.00016 -0.00009 0.00002 0.00024 -0.00014 0.00008 0.00003 0.00025 -0.00019 -0.00010 -0.00024 -0.00015 0.00008 -0.00001 0.00016 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00022 -0.00014 0.00009 -0.00017 -0.00031 0.00001 0.00011 -0.00008 -0.00010 0.00006 0.00009 -0.00001 -0.00003 0.00010 -0.00005 0.00015 -0.00002 -0.00001 -0.00018 -0.00007 -0.00005 -0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00008 0.00004 -0.00011 0.00007 -0.00006 0.00002 0.00007 0.00005 -0.00011 0.00003 -0.00002 0.00009 -0.00007 -0.00009 -0.00011 0.00002 -0.00010 0.00017 0.00012 -0.00006 -0.00004 0.00010 -0.00008 -0.00006 0.00014 -0.00007 -0.00008 0.00015 -0.00012 0.00001 0.00011 0.00015 0.00001 -0.00032 0.00027 -0.00001 -0.00011 -0.00002 0.00014 -0.00012 0.00005 0.00006 -0.00011 -0.00012 0.00005 0.00007 0.00003 -0.00016 0.00012 -0.00017 0.00021 -0.00004 0.00012 -0.00001 0.00005 -0.00009 -0.00002 -0.00004 -0.00004 0.00008 0.00009 -0.00005 -0.00005 -0.00003 0.00007 0.00014 -0.00055 -0.00050 -0.00047 -0.00012 -0.00006 -0.00007 -0.00003 -0.00011 -0.00053 -0.00030 0.00075 0.00072 0.00063 0.00067 0.00064 0.00055 -0.00023 -0.00021 -0.00015 -0.00013 0.00014 0.00008 0.00007 0.00000 0.00155 0.00128 0.00137 0.00157 0.00130 0.00139 0.00157 0.00131 0.00140 0.00016 0.00018 0.00014 0.00016 -0.00023 -0.00030 -0.00021 -0.00028 -0.00010 0.00038 0.00004 0.00017 0.00065 0.00031 -0.00001 0.00047 0.00013 -0.00002 -0.00008 -0.00004 -0.00010 0.00004 0.00006 0.00006 0.00008 0.00001 0.00001 0.00008 0.00008 0.00011 0.00008 0.00019 0.00016 -0.00007 -0.00007 -0.00001 -0.00001 -0.00267 -0.00243 -0.00299 -0.00275 -0.00299 -0.00274 -0.00014 -0.00011 -0.00016 -0.00012 0.00003 -0.00001 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.66310 2.76507 2.65731 2.76423 2.66010 1.88227 2.36340 2.88373 2.74615 2.65080 2.93548 2.08180 2.08958 2.75212 2.74774 2.91232 2.08755 2.09048 2.72797 2.70669 2.68812 2.07177 2.65032 2.63735 2.86789 2.09128 2.09515 2.06630 2.62950 2.06360 2.69005 2.06580 2.06979 2.09244 2.07971 2.09288 2.07875 2.09296 2.09297 2.06130 2.04709 1.90089 2.19105 2.03123 2.06042 1.96146 1.94136 1.88732 1.89732 1.88745 1.88677 2.08001 2.18469 2.01846 1.96926 1.90038 1.90495 1.89521 1.91226 1.87966 2.08486 2.11969 2.07863 2.15688 2.06058 2.06572 2.03632 2.11860 2.12827 2.00661 2.16867 2.10791 1.98468 1.94326 1.93362 1.88622 1.86296 1.84604 2.07628 2.08256 2.12434 2.09963 2.06514 2.11841 2.10333 2.10444 2.07541 2.09699 2.10350 2.08270 2.11797 1.93560 2.22947 1.94412 1.83240 1.94566 1.91426 1.91200 1.91387 1.83596 1.94235 1.94209 1.91574 1.91555 1.91092 3.11634 -0.02594 -1.05391 -3.12453 1.08770 3.14012 0.00127 3.13784 1.06427 -1.07214 -0.00778 3.11696 1.41759 -0.71434 -2.78356 -1.68976 2.46149 0.39226 -3.10568 0.04482 0.00116 -3.13152 3.10556 -0.03085 -0.00446 -3.14087 3.12891 -1.04885 0.99862 -0.99756 1.10786 -3.12785 1.04696 -3.13081 -1.08333 0.00309 -3.13463 3.13660 -0.00111 -0.00807 3.13421 -3.14104 0.00125 -1.21277 0.92300 2.97227 2.96204 -1.18538 0.86389 0.91340 3.04916 -1.18475 3.13987 -0.00436 -0.00551 3.13345 0.00060 3.14075 -3.13713 0.00302 0.00329 -3.14104 3.13969 -0.00465 3.14145 -0.00033 -0.00086 3.14053 3.13998 0.00119 0.00128 -3.13751 2.97293 -0.18686 0.80602 -2.35377 -1.17268 1.95072 -0.00014 3.14113 -3.14024 0.00103 0.00027 -3.14100 -3.14113 0.00078</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">0.000126 0.000019 0.009442 0.001688</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.760635e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 19 12 20 18 38 18 6 7 10 8 21 22 9 11 13 23 24 12 15 14 25 16 14 18 26 27 28 17 29 17 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4091 1.4633 1.4061 1.4629 1.4078 0.9961 1.2506 1.526 1.4533 1.4027 1.5533 1.1016 1.1058 1.4563 1.4541 1.5411 1.1047 1.1062 1.4437 1.4324 1.4225 1.0963 1.4025 1.3956 1.5176 1.1067 1.1087 1.0934 1.3915 1.092 1.4235 1.0932 1.0953 1.1073 1.1005 1.1075 1.1 1.1075 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">11 12 18 6 6 7 5 5 5 8 8 21 5 5 9 6 6 6 13 13 23 7 7 12 5 5 14 1 1 7 2 2 9 8 8 8 18 18 26 10 10 12 9 9 17 11 11 17 15 15 16 3 3 4 1 1 1 32 32 33 2 2 2 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">19 20 38 7 10 10 8 21 22 21 22 22 9 11 11 13 23 24 23 24 24 12 15 15 14 25 25 7 16 16 9 14 14 18 26 27 26 27 27 12 28 28 17 29 29 17 30 30 16 31 31 4 13 13 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">118.1039 117.2863 108.9086 125.5355 116.3873 118.0493 112.3866 111.2306 108.1318 108.7059 108.1489 108.1018 119.1769 125.1682 115.6532 112.8355 108.8901 109.144 108.5933 109.5545 107.69 119.4572 121.4515 119.0909 123.5844 118.0661 118.3489 116.6769 121.391 121.9321 114.9767 124.2551 120.768 113.705 111.3399 110.8066 108.0572 106.7403 105.7766 118.9635 119.3137 121.7226 120.297 118.3204 121.3826 120.5193 120.5727 118.908 120.1469 120.5306 119.3225 121.3604 110.8897 127.7414 111.3831 104.9897 111.4754 109.6841 109.551 109.6591 105.1952 111.2837 111.2684 109.7663 109.7558 109.4896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">19 19 11 11 11 20 20 12 12 12 38 38 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 11 11 5 5 9 9 6 6 6 23 23 23 24 24 24 7 7 15 15 7 7 12 12 5 5 25 25 1 1 7 7 2 2 9 9 8 8 26 26 27 27 9 9 29 29 11 11 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 11 19 19 19 12 12 20 20 20 18 18 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">7 16 32 33 34 9 14 35 36 37 4 13 8 21 22 8 21 22 9 11 9 11 14 25 14 25 13 23 24 13 23 24 13 23 24 12 15 12 15 1 16 1 16 18 26 27 18 26 27 18 26 27 2 14 2 14 17 29 17 29 12 28 12 28 17 30 17 30 10 28 10 28 3 4 3 4 3 4 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">178.5492 -1.4942 -60.3528 -178.9938 62.3471 179.9224 0.0761 179.7889 60.9798 -61.4226 -0.4155 178.6059 81.179 -40.9701 -159.5225 -96.8548 140.9962 22.4438 -177.9289 2.5804 0.0753 -179.4155 177.9274 -1.7718 -0.2597 -179.9588 179.1845 -60.1684 57.1382 -57.2461 63.401 -179.2925 59.896 -179.457 -62.1504 0.168 -179.6112 179.7062 -0.073 -0.4495 179.5942 -179.9563 0.0874 -69.4808 52.8623 170.2961 169.7027 -67.9542 49.4797 52.3343 174.6773 -67.8888 179.9023 -0.2456 -0.3133 179.5389 0.0319 179.9483 -179.7481 0.1683 0.1879 -179.9691 179.8863 -0.2708 179.9855 -0.0239 -0.0602 179.9304 179.9115 0.0725 0.0736 -179.7653 170.4898 -10.5669 46.3531 -134.7036 -67.0183 111.925 0.0003 179.9796 -179.9135 0.0658 0.0136 -179.9659 -179.9772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.746097"
                                 y3="2.124309"
                                 z3="0.49092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.904724"
                                 y3="-1.516121"
                                 z3="-0.45721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.465865"
                                 y3="-0.7713"
                                 z3="0.704126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.444452"
                                 y3="-2.135678"
                                 z3="-0.741255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.12607"
                                 y3="-0.63449"
                                 z3="0.231503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.581812"
                                 y3="-0.350601"
                                 z3="0.488152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.859647"
                                 y3="0.411272"
                                 z3="0.154508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.304782"
                                 y3="-0.011703"
                                 z3="-0.824312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.216974"
                                 y3="0.067013"
                                 z3="-0.075731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.254393"
                                 y3="-1.950233"
                                 z3="0.062523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.589153"
                                 y3="1.826671"
                                 z3="0.295543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.553947"
                                 y3="-1.32823"
                                 z3="-0.238791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.800408"
                                 y3="0.243683"
                                 z3="-0.611537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.603094"
                                 y3="-2.318986"
                                 z3="-0.175799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.23743"
                                 y3="1.064739"
                                 z3="-0.146192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.578077"
                                 y3="2.785813"
                                 z3="0.228589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.923332"
                                 y3="2.389977"
                                 z3="0.005753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.533625"
                                 y3="-1.021392"
                                 z3="-0.285711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.111463"
                                 y3="3.511939"
                                 z3="0.691583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.36863"
                                 y3="-2.875734"
                                 z3="-0.63741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.694754"
                                 y3="0.480993"
                                 z3="1.219357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.064673"
                                 y3="-1.223637"
                                 z3="0.973633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.839873"
                                 y3="0.893892"
                                 z3="-1.269481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.159692"
                                 y3="-0.831466"
                                 z3="-1.558259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.489129"
                                 y3="-2.747804"
                                 z3="0.108077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9599"
                                 y3="1.000307"
                                 z3="0.188891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.247548"
                                 y3="0.683394"
                                 z3="-1.530544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.84469"
                                 y3="-3.368999"
                                 z3="-0.300746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.26345"
                                 y3="0.737192"
                                 z3="-0.322506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.363492"
                                 y3="3.843202"
                                 z3="0.33876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.692494"
                                 y3="3.159494"
                                 z3="-0.043198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.62542"
                                 y3="3.908963"
                                 z3="1.587621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.19678"
                                 y3="3.437602"
                                 z3="0.834044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.871332"
                                 y3="4.101542"
                                 z3="-0.197785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.445544"
                                 y3="-2.725646"
                                 z3="-0.787535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.907148"
                                 y3="-3.320903"
                                 z3="-1.523591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.176364"
                                 y3="-3.46582"
                                 z3="0.263268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.993306"
                                 y3="-1.574954"
                                 z3="0.950444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5039620 0.2032646 0.1492497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="236">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="236">1.13228 0.85936 0.94106 0.90189 1.08215 1.07336 1.29700 0.28859 0.25081 0.47515 1.13227 0.85939 0.94189 0.89148 1.06309 1.08792 1.30146 0.26422 0.25898 0.46873 1.13233 0.85942 0.95244 0.87152 1.11934 1.18085 1.16250 0.35079 0.40026 0.39392 1.13245 0.85923 0.97436 0.82522 1.17662 1.09478 1.14198 0.41362 0.21246 0.38076 1.17432 0.81383 0.75203 0.38334 0.90593 0.91841 0.78504 -0.22746 -0.15205 0.18021 1.17422 0.81408 0.71913 0.71517 0.86404 0.94291 0.88140 0.09200 0.21294 0.15196 1.17427 0.81370 0.74753 0.48370 0.92418 0.90316 0.80731 -0.14029 -0.01221 0.22050 1.17430 0.81420 0.72503 0.63293 0.83967 0.93547 0.88383 0.07089 0.20844 0.13517 1.17428 0.81373 0.75070 0.46183 0.92511 0.90978 0.79806 -0.16340 -0.06753 0.21695 1.17434 0.81396 0.74841 0.56548 0.91819 0.93885 0.77594 0.19506 0.09855 0.25100 1.17440 0.81371 0.77303 0.32116 0.78084 0.95182 0.81887 -0.00122 -0.04457 0.19937 1.17438 0.81377 0.77334 0.32334 0.77799 0.96035 0.81999 0.00680 -0.01438 0.19470 1.17422 0.81418 0.72648 0.64819 0.88823 0.87043 0.93686 0.09493 0.14180 0.19739 1.17425 0.81408 0.74285 0.52257 0.91725 0.93558 0.81496 0.05875 0.15387 0.28451 1.17431 0.81400 0.74886 0.54146 0.94316 0.92191 0.77689 0.18560 0.06399 0.23678 1.17425 0.81407 0.74318 0.52402 0.91526 0.93342 0.81902 0.03872 0.15933 0.28715 1.17436 0.81408 0.75140 0.53169 0.91621 0.94506 0.76524 0.06442 0.03495 0.23754 1.17464 0.81391 0.81398 0.21116 0.78042 0.91804 0.75383 0.11793 0.10894 0.12653 1.17433 0.81426 0.75086 0.68153 0.95366 0.72772 0.96886 0.21330 0.06949 0.18477 1.17432 0.81427 0.75159 0.67817 0.94197 0.74022 0.96931 0.20671 0.07475 0.18290 0.50522 0.25256 0.51651 0.25778 0.51119 0.24411 0.51066 0.25025 0.51831 0.23453 0.50516 0.25543 0.50478 0.25203 0.51948 0.23623 0.51332 0.20961 0.51978 0.23947 0.51966 0.25240 0.51615 0.25452 0.51526 0.24839 0.51661 0.25703 0.51466 0.24437 0.51676 0.25965 0.51679 0.25988 0.47484 0.15639</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3586 1.5655 0.6240</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7230</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.4393 -97.5018 -120.7081</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.8771 -6.3011 -1.1113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1104 11.0479 -12.1583 -12.8771 -6.3011 -1.1113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.7167 37.8090 15.1370 45.6127 -36.0915 17.9319 -7.6656 1.7372 19.5893 30.6760</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5430.7689 -2295.8444 -319.3344 23.2324 -134.6270 -151.5409 -133.5448 58.7173 -161.0692 -1271.4332 -1069.9965 -489.1242 -158.0014 -69.0156 -15.9081</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="-0.71503"
                                 y3="2.246028"
                                 z3="0.588663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.980355"
                                 y3="-1.539105"
                                 z3="-0.51814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.941795"
                                 y3="-0.843973"
                                 z3="0.191099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.191002"
                                 y3="-2.290559"
                                 z3="-0.278607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.114814"
                                 y3="-0.600726"
                                 z3="0.289935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606904"
                                 y3="-0.387336"
                                 z3="0.52858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.881085"
                                 y3="0.451346"
                                 z3="0.174738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.370451"
                                 y3="-0.03494"
                                 z3="-0.777439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.265424"
                                 y3="0.091613"
                                 z3="-0.099175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.307562"
                                 y3="-1.928972"
                                 z3="0.13193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.617651"
                                 y3="1.873735"
                                 z3="0.322165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.620207"
                                 y3="-1.299173"
                                 z3="-0.254217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.881949"
                                 y3="0.163148"
                                 z3="-0.551632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.653862"
                                 y3="-2.299565"
                                 z3="-0.139544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.287841"
                                 y3="1.088141"
                                 z3="-0.214214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.634543"
                                 y3="2.83252"
                                 z3="0.205198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.974813"
                                 y3="2.43562"
                                 z3="-0.064064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.62132"
                                 y3="-1.118169"
                                 z3="-0.212807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.00963"
                                 y3="3.667199"
                                 z3="0.774912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.396034"
                                 y3="-2.93198"
                                 z3="-0.682643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.782625"
                                 y3="0.411115"
                                 z3="1.266973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.028776"
                                 y3="-1.326744"
                                 z3="0.931407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.951647"
                                 y3="0.897653"
                                 z3="-1.196027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.209249"
                                 y3="-0.838844"
                                 z3="-1.520084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.443648"
                                 y3="-2.722842"
                                 z3="0.218099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.076051"
                                 y3="0.894909"
                                 z3="0.255575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.364365"
                                 y3="0.5799"
                                 z3="-1.458704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.905881"
                                 y3="-3.357792"
                                 z3="-0.250311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.309253"
                                 y3="0.761086"
                                 z3="-0.419693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.411255"
                                 y3="3.896597"
                                 z3="0.319071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.753659"
                                 y3="3.200807"
                                 z3="-0.150934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.446497"
                                 y3="4.08746"
                                 z3="1.630664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089094"
                                 y3="3.708969"
                                 z3="0.985098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.785141"
                                 y3="4.25099"
                                 z3="-0.13907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.477065"
                                 y3="-2.888688"
                                 z3="-0.881523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.876764"
                                 y3="-3.40825"
                                 z3="-1.537151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.207901"
                                 y3="-3.518751"
                                 z3="0.237668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.405562"
                                 y3="-1.704126"
                                 z3="0.383905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.131792 0.000000 6.084837 9.971725 0.000000 5.780584 8.209332 2.319162 0.000000 2.924637 4.278311 5.832894 4.449054 0.000000 2.780945 5.799970 4.371921 3.309286 1.526047 0.000000 2.437170 3.747993 6.944769 5.783566 1.453252 2.649279 0.000000 3.132007 6.531652 3.787757 2.941268 2.558769 1.553342 3.422806 0.000000 3.741353 2.403282 8.265472 6.884212 2.509237 3.952010 1.456307 4.686938 0.000000 4.322606 3.750199 6.343122 4.531707 1.402714 2.489810 2.448812 3.403831 2.823012 0.000000 1.409134 4.864295 7.101369 6.389477 2.580794 3.178631 1.454071 3.712266 2.463461 3.820069 0.000000 4.939909 1.406138 8.585651 6.883024 2.874765 4.394620 2.504569 5.174816 1.443675 2.427774 3.796024 0.000000 3.958287 8.044539 2.410168 2.488119 3.934850 2.577929 4.826713 1.541056 6.164416 4.732465 4.892445 6.671197 0.000000 5.177291 2.476733 7.740935 5.846525 2.489723 3.838697 2.874625 4.661601 2.468475 1.422519 4.324736 1.395621 6.072888 0.000000 4.243617 2.733929 9.438407 8.206878 3.832035 5.165975 2.519774 5.796102 1.432354 4.254979 2.834568 2.479234 7.237081 3.761916 0.000000 2.451838 5.013697 8.421265 7.772836 3.854168 4.580287 2.497722 5.022736 2.828997 4.943486 1.402505 4.272410 6.174951 5.143687 2.439705 0.000000 3.751925 4.125014 9.504039 8.586717 4.346321 5.414097 2.894489 5.931646 2.449252 5.118819 2.453794 3.756406 7.239961 4.916563 1.391486 1.423501 0.000000 5.217210 8.617380 1.407828 1.250600 4.563891 3.189119 5.734984 2.560978 6.993120 5.007008 6.056773 7.243908 1.517645 6.385842 8.211129 7.410702 8.387657 0.000000 1.463286 7.326495 6.709528 6.835635 4.387605 4.105687 3.778455 4.238804 4.926948 5.784942 2.463642 6.236960 4.721049 6.597930 5.108636 2.830709 4.253993 6.076154 0.000000 7.385862 1.462857 10.582718 8.620433 5.169952 6.631556 4.953470 7.361192 3.744603 4.287791 6.195217 2.450136 8.838664 2.866080 4.196295 6.453182 5.586917 9.209959 8.654180 0.000000 2.228625 6.340499 4.475650 3.935497 2.181747 1.101647 2.879227 2.173505 4.284290 3.336647 2.965341 4.962262 2.788542 4.597338 5.325590 4.320603 5.338867 3.547767 3.382562 7.290618 0.000000 3.822055 6.185139 4.011588 2.658626 2.145191 1.105773 3.493057 2.169252 4.638318 2.541716 4.197359 4.797866 2.802398 3.956658 5.950675 5.589881 6.338948 2.841481 5.099276 6.816167 1.786994 0.000000 2.555867 6.448718 4.569318 4.002633 2.797710 2.178145 3.178452 1.104692 4.431306 3.854518 3.139894 5.158964 2.163518 4.933361 5.334086 4.309049 5.283625 3.486749 3.527376 7.431198 2.516279 3.078940 0.000000 4.024418 6.309156 4.106102 2.752469 2.778403 2.182590 3.753288 1.106241 4.786170 3.201854 4.329356 5.013778 2.177111 4.354678 5.969637 5.588403 6.302112 2.757731 5.197164 6.979419 3.084167 2.506078 1.785160 0.000000 4.990053 4.638436 5.810379 3.804766 2.148644 2.627575 3.439807 3.453763 3.919297 1.096345 4.718655 3.411323 4.554485 2.169475 5.351121 5.931366 6.194775 4.495954 6.439177 4.927230 3.565765 2.229469 4.169149 3.112567 0.000000 3.637710 8.451553 2.551248 3.231991 4.234325 2.795599 4.977598 2.200184 6.401987 5.215905 4.795141 7.064968 1.106676 6.572114 7.381392 6.030569 7.224310 2.137565 4.166322 9.343530 2.552799 3.095775 2.572985 3.105449 5.126781 0.000000 4.503926 8.660785 2.690269 3.108411 4.744502 3.533899 5.495399 2.194959 6.785341 5.536377 5.446649 7.332528 1.108688 6.800776 7.769384 6.620406 7.697549 2.121727 5.076880 9.469961 3.758083 3.847454 2.447688 2.580916 5.393681 1.766666 0.000000 6.243063 2.771786 8.252282 6.189651 3.460706 4.665826 3.967418 5.441160 3.471384 2.177672 5.418131 2.179033 6.781356 1.093447 4.655903 6.212976 5.894143 6.900846 7.674749 2.563023 5.487430 4.582919 5.820972 4.989160 2.478479 7.356963 7.502108 0.000000 5.335283 2.325670 10.393905 9.032539 4.682997 6.100737 3.493082 6.736473 2.174434 4.853270 3.926355 2.669255 8.214056 4.061670 1.092002 3.440262 2.170545 9.128501 6.177628 3.703432 6.330742 6.808459 6.310326 6.801580 5.927445 8.413514 8.737507 4.771796 0.000000 2.705207 6.070259 8.749670 8.367998 4.749279 5.244546 3.488791 5.564226 3.922045 5.932151 2.172967 5.365282 6.535653 6.217846 3.419560 1.093199 2.173927 7.862744 2.474085 7.519428 4.821616 6.284271 4.753766 6.238184 6.875161 6.254974 6.893385 7.293490 4.333081 0.000000 4.629016 4.759516 10.510902 9.658625 5.441608 6.486304 3.989646 6.954659 3.447406 6.186294 3.437949 4.641681 8.227420 5.887560 2.164336 2.180165 1.095289 9.423251 4.874796 6.189219 6.359504 7.423392 6.240773 7.331413 7.269333 8.172318 8.630280 6.814644 2.516576 2.488350 0.000000 2.132780 7.474798 7.522612 7.638440 4.887398 4.752361 4.135640 5.147304 5.129683 6.245980 2.783012 6.478678 5.653757 6.952642 5.132715 2.817366 4.160053 6.922869 1.107272 8.835951 3.928489 5.683852 4.520014 6.107617 6.955255 5.025626 6.098924 8.031408 6.155151 2.282093 4.647747 0.000000 2.045827 8.163345 6.016894 6.481458 4.791085 4.149775 4.482271 4.147595 5.763916 6.185324 3.336769 6.985335 4.260130 7.167776 6.100698 3.904085 5.325910 5.581076 1.100530 9.430824 3.324036 5.036360 3.560855 5.193551 6.683111 3.521240 4.576035 8.211283 7.183473 3.568086 5.973823 1.805032 0.000000 2.134101 7.508585 7.256634 7.376396 4.916557 4.757639 4.160779 4.614100 5.158290 6.281670 2.798554 6.512601 5.144986 6.989886 5.157368 2.825853 4.175937 6.599211 1.107507 8.873280 4.209106 5.814093 3.704425 5.462755 6.991318 4.716897 5.294260 8.071402 6.181507 2.271485 4.658726 1.809249 1.804947 0.000000 8.177334 2.047819 11.649968 9.705297 6.154364 7.643805 5.778801 8.350941 4.450719 5.354615 6.909663 3.328919 9.849552 3.938843 4.588374 6.976974 5.939509 10.274206 9.370199 1.100025 8.258803 7.878073 8.343923 7.980541 6.024244 10.337825 10.450741 3.656752 3.859783 8.000770 6.370702 9.490327 10.210784 9.525832 0.000000 7.587786 2.131388 10.294002 8.241482 5.210866 6.592706 5.176981 7.140313 4.112570 4.208716 6.479061 2.770028 8.597892 2.850225 4.723825 6.856423 6.093793 8.900325 8.904181 1.107546 7.381012 6.730665 7.254484 6.606186 4.713454 9.218368 9.155747 2.354333 4.338100 7.930011 6.753990 9.214733 9.623305 9.074797 1.805756 0.000000 7.588881 2.131202 10.496330 8.503915 5.215694 6.610774 5.180090 7.512795 4.113564 4.213219 6.478884 2.772949 8.923286 2.855139 4.719551 6.852873 6.088192 9.160833 8.896580 1.107549 7.238074 6.646978 7.713633 7.172963 4.719191 9.386404 9.651962 2.358670 4.331212 7.925606 6.746095 9.025425 9.615130 9.243445 1.805642 1.808823 0.000000 6.930209 10.426322 0.996050 2.384764 6.387475 4.978151 7.601647 4.518520 8.868147 6.721613 7.882285 9.057356 3.275754 8.098325 10.105274 9.233438 10.263022 1.970515 7.623654 10.923353 5.160000 4.427011 5.394701 4.688596 6.050594 3.492573 3.574698 8.498055 11.024078 9.616388 11.293989 8.402817 6.949454 8.205245 12.008385 10.598147 10.768465 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4835728 0.1952212 0.1422749</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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12246 NPrTT= 62602 LenC2= 10666 LenP2D= 34102.</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= 236 RedAO= T EigKep= 2.61D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38.</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">-919.833116744752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.882157762312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049041017560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.109558081836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227400319524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.871245425609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238312656227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.186028647481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314783221872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.201905128273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015876480792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203184618695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001279490422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203280631479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096012785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203287691843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007060364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226427470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061264373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203224938580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001488891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226974669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226965641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226996585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226998660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226998699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.203226998755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-920.203226999</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.167277115341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202948788000e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.839151875074e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   939524096 MDV=   548272990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272990 LenY=   548216853</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.41081782e-01 6.15907036e-01 2.45516262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004299292 0.008063614 0.001025502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008217415 0.000623671 -0.001085702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016819941 0.015922392 0.022131967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017022169 -0.059789911 -0.034977513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009749862 0.010204987 0.007667831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009006994 -0.000235065 0.013568000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432768 0.005321631 0.000136844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147228 0.004785050 -0.009348461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008923609 -0.008673629 -0.002411926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005999497 -0.011291745 -0.001767919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006801092 -0.016916255 -0.000145759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007103338 0.021140486 0.000814006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003528436 0.014129622 -0.006090230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007591232 -0.009032684 -0.000499126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009854622 -0.016464529 -0.002707465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009678824 0.007562764 -0.000531343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339122 0.014562375 0.001537214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015133812 0.043423348 0.024894672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009283535 -0.007940017 0.000271041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010043834 0.009400794 -0.000773125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411217 -0.006109623 -0.007679348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001715018 -0.003591101 -0.004503789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879156 -0.003225619 0.002445434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374455 0.000092144 0.002167058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003927084 -0.000188387 0.001223285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460639 -0.006695316 -0.002518504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217528 -0.003481791 0.000820226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002931832 -0.005623192 -0.000856089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260551 0.000269032 -0.000060790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003101739 0.005437979 0.000786517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003674552 0.002276002 -0.000392124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002661019 0.006382939 0.005356925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037392 0.007881335 0.001174326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993926 0.007745415 -0.004592440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917292 -0.007935070 -0.001078357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002252438 -0.006864059 -0.005470850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713214 -0.007720073 0.004758802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724294 -0.003447515 -0.003288792</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059789911</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010738041</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219741923667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219880751679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138828012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219880904507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219802667006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078237500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219800665855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002001151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803213628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002547773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803192799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803247398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803248237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803248482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803248449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219803248506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-920.219803249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.157501547029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151906447980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.814267885806e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=397907015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188546 IEndB=      188546 NGot=   939524096 MDV=   548272990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272990 LenY=   548216853</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-18.807204 -18.793077 -18.789096 -18.765476 -10.035347 -9.962895 -9.956068 -9.954036 -9.948651 -9.915801 -9.912952 -9.910304 -9.902026 -9.899273 -9.898770 -9.896461 -9.892554 -9.888674 -9.887806 -9.879148 -1.013085 -0.968409 -0.964803 -0.933060 -0.784966 -0.742380 -0.724587 -0.702002 -0.674122 -0.666805 -0.648254 -0.630948 -0.613255 -0.566892 -0.556306 -0.548108 -0.516098 -0.503052 -0.475176 -0.467434 -0.451619 -0.444110 -0.429868 -0.426208 -0.415567 -0.412963 -0.409902 -0.408405 -0.396170 -0.389074 -0.374773 -0.369847 -0.361298 -0.355865 -0.350256 -0.345541 -0.340089 -0.330245 -0.324679 -0.313187 -0.307962 -0.297852 -0.290345 -0.289641 -0.274418 -0.272508 -0.268643 -0.261172 -0.258537 -0.230678 -0.216178 -0.203127 -0.164538 -0.051849 -0.048712 -0.035684 0.012553 0.037364 0.040487 0.048504 0.059220 0.079188 0.093310 0.095634 0.104607 0.114634 0.127793 0.131795 0.138958 0.141429 0.147270 0.151118 0.155012 0.159389 0.161856 0.167821 0.170494 0.175952 0.180664 0.182575 0.187066 0.190784 0.201100 0.205591 0.210291 0.217277 0.230947 0.232179 0.232955 0.237278 0.241200 0.263034 0.267652 0.275072 0.283076 0.286360 0.289700 0.298090 0.301159 0.307393 0.315290 0.322212 0.328384 0.332870 0.341034 0.347997 0.356285 0.357242 0.363945 0.368554 0.374617 0.379399 0.387565 0.391479 0.400280 0.403711 0.410202 0.414252 0.420486 0.430400 0.436492 0.439225 0.444942 0.456259 0.461487 0.466430 0.482302 0.491172 0.500544 0.511668 0.532303 0.540077 0.561892 0.567435 0.589308 0.593518 0.603237 0.619563 0.623367 0.635353 0.643660 0.656365 0.672657 0.689370 0.717106 0.725251 0.750304 0.772203 0.776218 0.799394 0.805129 0.810167 0.819500 0.825044 0.831012 0.850917 0.868161 0.881347 0.892440 0.899782 0.918425 0.951221 0.959625 0.985223 1.004299 1.009875 1.014460 1.029839 1.045626 1.048911 1.060931 1.070674 1.079184 1.094928 1.112972 1.116256 1.121843 1.136914 1.155595 1.180913 1.207201 1.215031 1.232074 1.241744 1.273944 1.326855 1.330069 1.380313 1.401474 1.424299 1.490817 1.525688 1.583211 1.712081 1.779160 1.829617 22.288491 22.387488 22.505082 22.515115 22.517916 22.574040 22.592685 22.615077 22.633776 22.667207 22.676475 22.707612 22.729103 22.744073 22.787406 22.812974 41.457449 41.535805 41.557239 41.578082</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">29.116131 29.116245 29.116435 29.117142 15.958264 15.955602 15.955111 15.958274 15.958310 15.953986 15.956016 15.953147 15.955041 15.955088 15.954011 15.953784 15.954015 15.953863 15.957911 15.956180 2.509953 2.532104 2.534300 2.859007 1.534593 1.506881 1.482394 1.633525 1.615317 1.634128 1.605219 1.671823 1.673374 1.689975 1.497587 1.527359 1.690641 1.506110 1.561417 1.521800 1.294381 1.444367 1.367941 1.276708 1.178346 1.550458 1.171311 2.014166 1.367532 1.351608 1.357749 1.342745 1.391714 1.243697 1.432988 1.502674 1.313480 1.784826 1.576691 1.321831 1.586255 1.267386 1.417526 1.719502 2.269938 1.980582 1.594883 1.791071 1.518809 2.405721 1.173392 1.762203 1.560531 1.607372 2.225247 1.428959 1.655215 1.936971 1.555151 1.865733 1.678888 1.173857 1.158950 1.161582 1.369542 1.410933 1.083575 1.275073 1.459360 1.747999 1.387156 1.932993 1.243197 1.443810 1.321491 1.377461 1.187235 1.466989 1.632708 1.537071 1.572204 1.619192 1.564604 1.874050 1.382140 1.274816 1.181738 1.472017 1.128042 1.562490 1.381999 1.559355 1.575497 1.191971 1.357950 1.689505 1.485073 1.384358 2.112671 1.596754 1.829877 1.336033 1.780719 1.694632 1.631743 1.571949 1.944903 1.595511 1.876179 1.952539 1.667035 1.778498 1.694344 1.713930 2.050897 2.032141 1.694945 1.944240 2.289879 2.008986 1.772632 1.735981 2.121217 1.921721 1.859487 1.834639 2.466453 2.572440 2.559702 1.924213 1.766235 2.255783 1.988759 2.390968 2.614979 1.996207 2.410856 2.134745 2.093508 2.526059 3.042704 2.401088 2.624781 2.295517 2.596777 2.636048 2.269051 2.687329 2.279808 2.469278 2.670663 2.505643 2.729360 2.835238 2.750837 2.695275 2.728617 2.809935 2.621964 2.802047 2.908534 2.858091 2.779989 2.927125 2.954606 2.923075 2.904921 2.742597 2.609896 2.524138 2.667206 2.708797 2.791108 2.700597 2.816041 2.721697 2.801146 2.715079 2.811411 2.896492 2.907926 3.033910 3.052786 2.902175 2.816854 2.953695 3.006003 2.890756 2.941114 2.933297 2.997258 3.035027 4.783162 5.172418 5.409946 5.436051 57.410278 57.403329 57.402846 57.393932 57.391124 57.410459 57.406670 57.410765 57.407805 57.397408 57.390616 57.391274 57.397456 57.399837 57.389713 57.379314 105.854663 105.841898 105.842068 105.840796</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.157501547029D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4478.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T07:34:19.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.301652 -0.269435 -0.423367 -0.211484 0.466407 -0.567854 0.078145 -0.419932 0.180484 -0.479787 0.212590 0.169709 -0.492699 -0.418658 -0.406957 -0.408408 -0.234946 0.180619 -0.538774 -0.534224 0.242218 0.225715 0.244697 0.239088 0.247160 0.239413 0.243189 0.244284 0.277075 0.240752 0.227935 0.229332 0.236357 0.226360 0.240962 0.223589 0.223336 0.368761</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="68">-9.96290 -9.95607 -9.95404 -9.94865 -9.91580 -9.91295 -9.91030 -9.90203 -9.89927 -9.89877 -9.89646 -9.89255 -9.88867 -9.88781 -9.87915 -1.01308 -0.96841 -0.96480 -0.93306 -0.78497 -0.74238 -0.72459 -0.70200 -0.67412 -0.66681 -0.64825 -0.63095 -0.61325 -0.56689 -0.55631 -0.54811 -0.51610 -0.50305 -0.47518 -0.46743 -0.45162 -0.44411 -0.42987 -0.42621 -0.41557 -0.41296 -0.40990 -0.40841 -0.39617 -0.38907 -0.37477 -0.36985 -0.36130 -0.35587 -0.35026 -0.34554 -0.34009 -0.33025 -0.32468 -0.31319 -0.30796 -0.29785 -0.29035 -0.28964 -0.27442 -0.27251 -0.26864 -0.26117 -0.25854 -0.23068 -0.21618 -0.20313 -0.16454</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.05185 -0.04871 -0.03568 0.01255 0.03736 0.04049 0.04850 0.05922 0.07919 0.09331 0.09563 0.10461 0.11463 0.12779 0.13180 0.13896 0.14143 0.14727 0.15112 0.15501 0.15939 0.16186 0.16782 0.17049 0.17595 0.18066 0.18257 0.18707 0.19078 0.20110 0.20559 0.21029 0.21728 0.23095 0.23218 0.23295 0.23728 0.24120 0.26303 0.26765 0.27507 0.28308 0.28636 0.28970 0.29809 0.30116 0.30739 0.31529 0.32221 0.32838 0.33287 0.34103 0.34800 0.35628 0.35724 0.36395 0.36855 0.37462 0.37940 0.38756 0.39148 0.40028 0.40371 0.41020 0.41425 0.42049 0.43040 0.43649 0.43923 0.44494 0.45626 0.46149 0.46643 0.48230 0.49117 0.50054 0.51167 0.53230 0.54008 0.56189 0.56743 0.58931 0.59352 0.60324 0.61956 0.62337 0.63535 0.64366 0.65637 0.67266 0.68937 0.71711 0.72525 0.75030 0.77220 0.77622 0.79939 0.80513 0.81017 0.81950 0.82504 0.83101 0.85092 0.86816 0.88135 0.89244 0.89978 0.91843 0.95122 0.95962 0.98522 1.00430 1.00988 1.01446 1.02984 1.04563 1.04891 1.06093 1.07067 1.07918 1.09493 1.11297 1.11626 1.12184 1.13691 1.15560 1.18091 1.20720 1.21503 1.23207 1.24174 1.27394 1.32685 1.33007 1.38031 1.40147 1.42430 1.49082 1.52569 1.58321 1.71208 1.77916 1.82962 22.28849 22.38749 22.50508 22.51512 22.51792 22.57404 22.59268 22.61508 22.63378 22.66721 22.67647 22.70761 22.72910 22.74407 22.78741 22.81297 41.45745 41.53581 41.55724 41.57808</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13231 0.85937 0.94147 0.90999 1.08504 1.05213 1.29594 0.30909 0.23775 0.47332 1.13231 0.85938 0.94307 0.90006 1.06223 1.07087 1.30017 0.28140 0.25326 0.47049 1.13238 0.85935 0.95486 0.89205 1.04123 1.15796 1.24115 0.27259 0.37747 0.49091 1.13254 0.85916 0.97709 0.85298 1.24917 1.08446 1.04165 0.43187 0.22706 0.38447 1.17437 0.81387 0.75052 0.41795 0.89665 0.90712 0.77682 -0.20800 -0.16231 0.18678 1.17424 0.81411 0.71984 0.71413 0.85162 0.94971 0.87902 0.09548 0.21783 0.15459 1.17432 0.81374 0.74471 0.52533 0.90622 0.89526 0.80519 -0.15303 -0.04203 0.21946 1.17430 0.81422 0.72485 0.63424 0.83469 0.93743 0.88245 0.06117 0.18916 0.13860 1.17431 0.81378 0.74911 0.47713 0.90994 0.90678 0.79868 -0.18059 -0.07830 0.21649 1.17438 0.81397 0.74942 0.57359 0.91467 0.93116 0.76939 0.19042 0.10124 0.25493 1.17445 0.81375 0.76939 0.37018 0.77144 0.93949 0.81362 0.01920 -0.05606 0.20150 1.17442 0.81381 0.77043 0.36139 0.76785 0.95366 0.81504 0.01662 -0.01781 0.19778 1.17425 0.81418 0.72738 0.64702 0.89075 0.86613 0.92910 0.09574 0.15053 0.20710 1.17429 0.81409 0.74347 0.53394 0.91013 0.92974 0.80794 0.06241 0.14492 0.28282 1.17433 0.81402 0.74884 0.55593 0.93833 0.91572 0.77353 0.17991 0.07451 0.24085 1.17429 0.81408 0.74400 0.53439 0.90767 0.92688 0.81169 0.04324 0.15214 0.28669 1.17439 0.81410 0.75096 0.54294 0.91117 0.93654 0.76372 0.06981 0.04072 0.23870 1.17474 0.81397 0.81386 0.24050 0.78759 0.90961 0.70717 0.07345 0.10405 0.17925 1.17435 0.81429 0.74776 0.68688 0.95901 0.71342 0.96098 0.22502 0.06790 0.18910 1.17435 0.81431 0.74837 0.68486 0.94774 0.72461 0.96195 0.21534 0.07303 0.18777 0.51119 0.25851 0.51577 0.24397 0.51310 0.24836 0.51162 0.26069 0.51606 0.24202 0.50629 0.24709 0.50572 0.23781 0.51603 0.24484 0.51300 0.21038 0.51674 0.24925 0.51669 0.25878 0.51120 0.26270 0.51343 0.24841 0.51145 0.26580 0.51325 0.24482 0.51157 0.26681 0.51155 0.26689 0.47390 0.15371</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.296408 -0.273231 -0.419942 -0.240460 0.446228 -0.570570 0.110822 -0.391114 0.212660 -0.473167 0.183042 0.146812 -0.502176 -0.403759 -0.415964 -0.395074 -0.243043 0.195807 -0.538708 -0.532340 0.230301 0.240267 0.238536 0.227696 0.241920 0.246621 0.256464 0.239129 0.276614 0.234006 0.224523 0.226097 0.238162 0.222751 0.241925 0.221628 0.221552 0.372393</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.05347750e-01 5.62300537e-01 1.92109250e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2678 1.4292 0.0488</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4549</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4332 -96.6356 -120.4132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8844 -3.6428 2.0989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7274 10.5251 -13.2525 -10.8844 -3.6428 2.0989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.4466 43.9101 10.2506 44.2441 -59.4863 1.4083 -12.8886 0.0051 12.7577 15.4011</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5603.4354 -2399.0446 -298.8609 142.4669 -54.7996 -209.0054 -110.7124 83.0950 -157.8640 -1266.1986 -1106.0827 -506.0463 -77.8818 -39.0213 -25.9338</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-920.2198032</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.56E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.067E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0277785,7.8251279,-9.8529064,-8.09227,-2.7083495,1.5604714</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1053477 0.5623005 0.0192109</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="-0.71502974"
                        y3="2.2460275"
                        z3="0.58866316">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000093801 0.000067446 0.000031100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000054335 -0.000051877 -0.000014105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000128048 -0.000059908 -0.000009648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017046 -0.000086628 0.000018805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018606 0.000056823 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031841 -0.000019531 0.000030949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000100202 -0.000005365 0.000021130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003329 -0.000001698 -0.000065356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000105004 -0.000038908 -0.000018869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001438 -0.000044349 -0.000007573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000144089 -0.000035357 -0.000048061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000075248 0.000051151 0.000013418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003909 -0.000063515 0.000055476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024042 -0.000004640 0.000008170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034083 -0.000007855 0.000006975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000042712 0.000035417 0.000010369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001744 -0.000010518 -0.000004238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000153874 0.000147214 -0.000008225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027499 -0.000060467 -0.000015446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000028986 0.000068017 0.000011284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000944 0.000002403 0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000833 0.000011485 -0.000006936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001736 -0.000006327 0.000010019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010590 -0.000006107 0.000006587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005376 0.000012937 0.000002612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002787 0.000025352 -0.000016300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002869 0.000018464 0.000006033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013689 0.000008545 -0.000000947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008573 0.000007137 -0.000008148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004742 -0.000012306 -0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000012394 -0.000011701 -0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010513 0.000011431 0.000001829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002738 0.000005558 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000330 0.000004731 -0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001399 -0.000001166 -0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003297 -0.000008027 -0.000001098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005785 -0.000007734 0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009807 0.000009871 -0.000000550</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.98035504"
                        y3="-1.53910461"
                        z3="-0.51813998"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.94179541"
                        y3="-0.84397268"
                        z3="0.19109911"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.19100222"
                        y3="-2.29055874"
                        z3="-0.278607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11481392"
                        y3="-0.60072588"
                        z3="0.28993469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60690357"
                        y3="-0.38733648"
                        z3="0.52857972"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88108501"
                        y3="0.45134623"
                        z3="0.17473758"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3704507"
                        y3="-0.03494002"
                        z3="-0.77743902"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26542358"
                        y3="0.09161312"
                        z3="-0.09917467"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30756223"
                        y3="-1.92897244"
                        z3="0.13193034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.61765055"
                        y3="1.87373499"
                        z3="0.32216512"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62020743"
                        y3="-1.29917333"
                        z3="-0.25421683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.88194867"
                        y3="0.16314833"
                        z3="-0.55163155"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.65386172"
                        y3="-2.29956479"
                        z3="-0.13954364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2878406"
                        y3="1.08814094"
                        z3="-0.21421413"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.63454287"
                        y3="2.83252018"
                        z3="0.20519797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.97481321"
                        y3="2.43562044"
                        z3="-0.0640643"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62132049"
                        y3="-1.11816941"
                        z3="-0.21280737"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.00962986"
                        y3="3.66719852"
                        z3="0.77491234"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.39603401"
                        y3="-2.93197983"
                        z3="-0.68264287"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.78262537"
                        y3="0.41111452"
                        z3="1.26697288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02877645"
                        y3="-1.32674429"
                        z3="0.93140742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.95164697"
                        y3="0.89765347"
                        z3="-1.19602736"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20924895"
                        y3="-0.83884415"
                        z3="-1.52008353"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44364837"
                        y3="-2.72284237"
                        z3="0.21809857"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07605138"
                        y3="0.89490867"
                        z3="0.25557538"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36436541"
                        y3="0.57989992"
                        z3="-1.45870428"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.90588124"
                        y3="-3.35779167"
                        z3="-0.25031092"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.30925255"
                        y3="0.76108554"
                        z3="-0.41969265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.41125492"
                        y3="3.8965968"
                        z3="0.31907077"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75365906"
                        y3="3.20080689"
                        z3="-0.15093366"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.44649661"
                        y3="4.08746"
                        z3="1.63066442"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08909421"
                        y3="3.70896853"
                        z3="0.98509759"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.78514099"
                        y3="4.25099027"
                        z3="-0.1390697"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.4770647"
                        y3="-2.88868824"
                        z3="-0.88152303"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.87676407"
                        y3="-3.40824954"
                        z3="-1.53715063"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.20790079"
                        y3="-3.51875091"
                        z3="0.23766754"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.40556227"
                        y3="-1.70412551"
                        z3="0.38390452"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231621</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18O4)]</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="-0.71503"
                        y3="2.24603"
                        z3="0.58866"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.98036"
                        y3="-1.53911"
                        z3="-0.51814"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.9418"
                        y3="-0.84397"
                        z3="0.1911"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.1910"
                        y3="-2.29056"
                        z3="-0.27861"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11481"
                        y3="-0.60073"
                        z3="0.28994"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6069"
                        y3="-0.38734"
                        z3="0.52858"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.88109"
                        y3="0.45135"
                        z3="0.17474"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37045"
                        y3="-0.03494"
                        z3="-0.77744"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26542"
                        y3="0.09161"
                        z3="-0.09918"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30756"
                        y3="-1.92897"
                        z3="0.13193"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.61765"
                        y3="1.87374"
                        z3="0.32217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62021"
                        y3="-1.29917"
                        z3="-0.25422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.88195"
                        y3="0.16315"
                        z3="-0.55163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.65386"
                        y3="-2.29957"
                        z3="-0.13954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28784"
                        y3="1.08814"
                        z3="-0.21421"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.63454"
                        y3="2.83252"
                        z3="0.2052"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.97481"
                        y3="2.43562"
                        z3="-0.06406"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.62132"
                        y3="-1.11817"
                        z3="-0.21281"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.00963"
                        y3="3.6672"
                        z3="0.77491"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.39603"
                        y3="-2.93198"
                        z3="-0.68264"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.78263"
                        y3="0.41112"
                        z3="1.26697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02878"
                        y3="-1.32674"
                        z3="0.93141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.95165"
                        y3="0.89765"
                        z3="-1.19603"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.20925"
                        y3="-0.83884"
                        z3="-1.52008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44365"
                        y3="-2.72284"
                        z3="0.2181"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07605"
                        y3="0.89491"
                        z3="0.25558"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.36437"
                        y3="0.5799"
                        z3="-1.4587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.90588"
                        y3="-3.35779"
                        z3="-0.25031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.30925"
                        y3="0.76109"
                        z3="-0.41969"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.41126"
                        y3="3.8966"
                        z3="0.31907"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75366"
                        y3="3.20081"
                        z3="-0.15093"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4465"
                        y3="4.08746"
                        z3="1.63066"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.08909"
                        y3="3.70897"
                        z3="0.9851"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.78514"
                        y3="4.25099"
                        z3="-0.13907"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.47707"
                        y3="-2.88869"
                        z3="-0.88152"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.87676"
                        y3="-3.40825"
                        z3="-1.53715"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2079"
                        y3="-3.51875"
                        z3="0.23767"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.40556"
                        y3="-1.70413"
                        z3="0.38391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C16H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/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-30723.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=000231621-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">000231621</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000217 0.000064 0.090637 0.024783</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">-5.835460e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1501.6685897641</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-0.71503"
                                 y3="2.246028"
                                 z3="0.588663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.980355"
                                 y3="-1.539105"
                                 z3="-0.51814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.941795"
                                 y3="-0.843973"
                                 z3="0.191099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.191002"
                                 y3="-2.290559"
                                 z3="-0.278607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.114814"
                                 y3="-0.600726"
                                 z3="0.289935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.606904"
                                 y3="-0.387336"
                                 z3="0.52858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.881085"
                                 y3="0.451346"
                                 z3="0.174738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.370451"
                                 y3="-0.03494"
                                 z3="-0.777439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.265424"
                                 y3="0.091613"
                                 z3="-0.099175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.307562"
                                 y3="-1.928972"
                                 z3="0.13193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.617651"
                                 y3="1.873735"
                                 z3="0.322165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.620207"
                                 y3="-1.299173"
                                 z3="-0.254217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.881949"
                                 y3="0.163148"
                                 z3="-0.551632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.653862"
                                 y3="-2.299565"
                                 z3="-0.139544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.287841"
                                 y3="1.088141"
                                 z3="-0.214214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.634543"
                                 y3="2.83252"
                                 z3="0.205198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.974813"
                                 y3="2.43562"
                                 z3="-0.064064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.62132"
                                 y3="-1.118169"
                                 z3="-0.212807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.00963"
                                 y3="3.667199"
                                 z3="0.774912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.396034"
                                 y3="-2.93198"
                                 z3="-0.682643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.782625"
                                 y3="0.411115"
                                 z3="1.266973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.028776"
                                 y3="-1.326744"
                                 z3="0.931407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.951647"
                                 y3="0.897653"
                                 z3="-1.196027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.209249"
                                 y3="-0.838844"
                                 z3="-1.520084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.443648"
                                 y3="-2.722842"
                                 z3="0.218099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.076051"
                                 y3="0.894909"
                                 z3="0.255575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.364365"
                                 y3="0.5799"
                                 z3="-1.458704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.905881"
                                 y3="-3.357792"
                                 z3="-0.250311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.309253"
                                 y3="0.761086"
                                 z3="-0.419693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.411255"
                                 y3="3.896597"
                                 z3="0.319071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.753659"
                                 y3="3.200807"
                                 z3="-0.150934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.446497"
                                 y3="4.08746"
                                 z3="1.630664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089094"
                                 y3="3.708969"
                                 z3="0.985098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.785141"
                                 y3="4.25099"
                                 z3="-0.13907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.477065"
                                 y3="-2.888688"
                                 z3="-0.881523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.876764"
                                 y3="-3.40825"
                                 z3="-1.537151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.207901"
                                 y3="-3.518751"
                                 z3="0.237668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.405562"
                                 y3="-1.704126"
                                 z3="0.383905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.131793 0.000000 6.084837 9.971724 0.000000 5.780585 8.209332 2.319162 0.000000 2.924638 4.278312 5.832893 4.449054 0.000000 2.780945 5.799970 4.371921 3.309286 1.526047 0.000000 2.437171 3.747993 6.944769 5.783566 1.453252 2.649279 0.000000 3.132007 6.531653 3.787756 2.941268 2.558769 1.553342 3.422806 0.000000 3.741354 2.403281 8.265472 6.884212 2.509237 3.952011 1.456307 4.686939 0.000000 4.322606 3.750199 6.343121 4.531707 1.402713 2.489810 2.448811 3.403831 2.823012 0.000000 1.409135 4.864295 7.101369 6.389477 2.580795 3.178631 1.454071 3.712267 2.463461 3.820069 0.000000 4.939909 1.406138 8.585650 6.883023 2.874764 4.394620 2.504569 5.174815 1.443674 2.427773 3.796023 0.000000 3.958287 8.044539 2.410168 2.488119 3.934850 2.577929 4.826714 1.541056 6.164416 4.732465 4.892446 6.671197 0.000000 5.177292 2.476733 7.740935 5.846525 2.489723 3.838698 2.874625 4.661602 2.468475 1.422519 4.324736 1.395621 6.072889 0.000000 4.243618 2.733929 9.438407 8.206878 3.832036 5.165976 2.519775 5.796102 1.432354 4.254979 2.834568 2.479234 7.237082 3.761916 0.000000 2.451838 5.013697 8.421265 7.772836 3.854168 4.580287 2.497722 5.022736 2.828997 4.943486 1.402505 4.272409 6.174951 5.143687 2.439705 0.000000 3.751925 4.125014 9.504038 8.586717 4.346321 5.414096 2.894489 5.931645 2.449252 5.118819 2.453793 3.756406 7.239961 4.916562 1.391485 1.423501 0.000000 5.217210 8.617379 1.407827 1.250600 4.563890 3.189118 5.734983 2.560977 6.993120 5.007007 6.056773 7.243907 1.517645 6.385842 8.211129 7.410701 8.387656 0.000000 1.463286 7.326495 6.709528 6.835635 4.387606 4.105687 3.778455 4.238804 4.926949 5.784942 2.463643 6.236960 4.721050 6.597931 5.108637 2.830709 4.253993 6.076153 0.000000 7.385862 1.462857 10.582717 8.620432 5.169952 6.631556 4.953470 7.361192 3.744603 4.287792 6.195217 2.450137 8.838664 2.866080 4.196295 6.453182 5.586917 9.209958 8.654180 0.000000 2.228625 6.340499 4.475650 3.935497 2.181747 1.101647 2.879227 2.173505 4.284290 3.336647 2.965341 4.962261 2.788543 4.597338 5.325590 4.320602 5.338867 3.547767 3.382562 7.290618 0.000000 3.822055 6.185139 4.011588 2.658626 2.145190 1.105773 3.493056 2.169252 4.638318 2.541715 4.197358 4.797865 2.802398 3.956658 5.950675 5.589880 6.338947 2.841481 5.099276 6.816166 1.786994 0.000000 2.555867 6.448718 4.569317 4.002632 2.797709 2.178145 3.178452 1.104691 4.431306 3.854517 3.139894 5.158963 2.163518 4.933361 5.334086 4.309049 5.283625 3.486748 3.527376 7.431198 2.516278 3.078939 0.000000 4.024418 6.309156 4.106102 2.752469 2.778404 2.182591 3.753289 1.106241 4.786171 3.201854 4.329357 5.013778 2.177111 4.354678 5.969637 5.588403 6.302111 2.757731 5.197164 6.979419 3.084168 2.506078 1.785159 0.000000 4.990054 4.638435 5.810378 3.804766 2.148643 2.627575 3.439806 3.453764 3.919297 1.096344 4.718655 3.411323 4.554485 2.169475 5.351121 5.931365 6.194774 4.495954 6.439177 4.927230 3.565765 2.229468 4.169148 3.112567 0.000000 3.637710 8.451552 2.551248 3.231992 4.234324 2.795598 4.977598 2.200184 6.401987 5.215904 4.795141 7.064967 1.106677 6.572114 7.381392 6.030569 7.224309 2.137565 4.166322 9.343530 2.552800 3.095775 2.572984 3.105449 5.126781 0.000000 4.503925 8.660785 2.690269 3.108411 4.744502 3.533898 5.495398 2.194959 6.785340 5.536376 5.446649 7.332527 1.108687 6.800776 7.769384 6.620405 7.697548 2.121727 5.076879 9.469961 3.758083 3.847453 2.447688 2.580916 5.393681 1.766666 0.000000 6.243064 2.771786 8.252281 6.189650 3.460706 4.665827 3.967418 5.441160 3.471384 2.177673 5.418131 2.179034 6.781356 1.093447 4.655903 6.212976 5.894143 6.900846 7.674750 2.563023 5.487430 4.582918 5.820972 4.989160 2.478479 7.356962 7.502107 0.000000 5.335284 2.325671 10.393905 9.032540 4.682998 6.100738 3.493082 6.736474 2.174434 4.853270 3.926355 2.669256 8.214057 4.061671 1.092002 3.440262 2.170545 9.128501 6.177628 3.703432 6.330742 6.808459 6.310326 6.801581 5.927445 8.413514 8.737507 4.771797 0.000000 2.705207 6.070260 8.749670 8.367999 4.749279 5.244546 3.488792 5.564227 3.922045 5.932151 2.172967 5.365282 6.535654 6.217846 3.419560 1.093199 2.173927 7.862743 2.474085 7.519428 4.821615 6.284271 4.753767 6.238184 6.875161 6.254973 6.893384 7.293491 4.333081 0.000000 4.629016 4.759516 10.510902 9.658625 5.441608 6.486304 3.989647 6.954660 3.447406 6.186294 3.437948 4.641681 8.227420 5.887561 2.164336 2.180165 1.095289 9.423251 4.874796 6.189219 6.359503 7.423391 6.240774 7.331413 7.269332 8.172318 8.630280 6.814645 2.516576 2.488350 0.000000 2.132779 7.474798 7.522611 7.638440 4.887398 4.752361 4.135640 5.147304 5.129683 6.245980 2.783013 6.478678 5.653757 6.952642 5.132716 2.817367 4.160053 6.922868 1.107271 8.835951 3.928488 5.683852 4.520014 6.107616 6.955254 5.025626 6.098923 8.031409 6.155151 2.282093 4.647747 0.000000 2.045827 8.163346 6.016895 6.481458 4.791086 4.149775 4.482271 4.147596 5.763917 6.185324 3.336770 6.985335 4.260131 7.167777 6.100698 3.904085 5.325910 5.581076 1.100530 9.430824 3.324036 5.036360 3.560856 5.193551 6.683111 3.521241 4.576035 8.211283 7.183474 3.568086 5.973823 1.805031 0.000000 2.134100 7.508585 7.256634 7.376396 4.916557 4.757638 4.160779 4.614100 5.158290 6.281669 2.798554 6.512600 5.144986 6.989886 5.157368 2.825854 4.175937 6.599210 1.107506 8.873280 4.209106 5.814092 3.704425 5.462755 6.991317 4.716897 5.294259 8.071402 6.181507 2.271485 4.658726 1.809249 1.804947 0.000000 8.177334 2.047819 11.649967 9.705297 6.154364 7.643806 5.778801 8.350941 4.450719 5.354615 6.909663 3.328920 9.849552 3.938842 4.588374 6.976973 5.939508 10.274205 9.370200 1.100025 8.258803 7.878073 8.343923 7.980542 6.024244 10.337825 10.450741 3.656753 3.859783 8.000771 6.370702 9.490327 10.210784 9.525831 0.000000 7.587787 2.131389 10.294001 8.241481 5.210866 6.592707 5.176982 7.140314 4.112570 4.208717 6.479062 2.770029 8.597893 2.850225 4.723825 6.856424 6.093793 8.900325 8.904182 1.107546 7.381012 6.730665 7.254484 6.606186 4.713454 9.218368 9.155747 2.354333 4.338101 7.930012 6.753990 9.214733 9.623305 9.074797 1.805756 0.000000 7.588882 2.131202 10.496330 8.503915 5.215694 6.610775 5.180090 7.512796 4.113564 4.213220 6.478884 2.772950 8.923287 2.855139 4.719551 6.852873 6.088192 9.160833 8.896580 1.107550 7.238074 6.646977 7.713633 7.172964 4.719191 9.386404 9.651962 2.358671 4.331212 7.925607 6.746096 9.025425 9.615130 9.243445 1.805643 1.808824 0.000000 6.930209 10.426322 0.996051 2.384765 6.387475 4.978151 7.601647 4.518520 8.868148 6.721613 7.882285 9.057356 3.275754 8.098325 10.105274 9.233438 10.263021 1.970515 7.623654 10.923352 5.160000 4.427012 5.394701 4.688596 6.050594 3.492574 3.574698 8.498054 11.024078 9.616389 11.293989 8.402817 6.949455 8.205245 12.008385 10.598147 10.768465 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18O4</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="0.613078"
                                 y3="2.342578"
                                 z3="-0.295001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.077007"
                                 y3="-1.580451"
                                 z3="0.165248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.854156"
                                 y3="-0.746156"
                                 z3="-0.168276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.104114"
                                 y3="-2.251467"
                                 z3="0.055112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.030036"
                                 y3="-0.521576"
                                 z3="-0.39594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.526078"
                                 y3="-0.270587"
                                 z3="-0.562315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.977793"
                                 y3="0.50055"
                                 z3="-0.169052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.251082"
                                 y3="-0.092128"
                                 z3="0.799814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.365793"
                                 y3="0.100367"
                                 z3="0.015718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.384771"
                                 y3="-1.861157"
                                 z3="-0.42855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.722975"
                                 y3="1.931202"
                                 z3="-0.117816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.712406"
                                 y3="-1.30045"
                                 z3="-0.026297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.766313"
                                 y3="0.142079"
                                 z3="0.644655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.734587"
                                 y3="-2.271583"
                                 z3="-0.246587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.399638"
                                 y3="1.067335"
                                 z3="0.234294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.751018"
                                 y3="2.860537"
                                 z3="0.097783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.094515"
                                 y3="2.424368"
                                 z3="0.274209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.525746"
                                 y3="-1.078631"
                                 z3="0.158473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.900106"
                                 y3="3.777373"
                                 z3="-0.28152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.484728"
                                 y3="-2.984914"
                                 z3="0.130632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.714596"
                                 y3="0.620325"
                                 z3="-1.182285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.966863"
                                 y3="-1.145523"
                                 z3="-1.075081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8130"
                                 y3="0.773962"
                                 z3="1.32737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.077011"
                                 y3="-0.988938"
                                 z3="1.423673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.375421"
                                 y3="-2.632533"
                                 z3="-0.599013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.975641"
                                 y3="0.976197"
                                 z3="-0.051881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.22047"
                                 y3="0.436235"
                                 z3="1.612333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.980203"
                                 y3="-3.336388"
                                 z3="-0.285191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.423302"
                                 y3="0.710537"
                                 z3="0.365738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.534089"
                                 y3="3.931409"
                                 z3="0.133291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.882099"
                                 y3="3.167085"
                                 z3="0.440767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.356541"
                                 y3="4.305426"
                                 z3="-1.088828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.984427"
                                 y3="3.852378"
                                 z3="-0.454108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.645989"
                                 y3="4.232539"
                                 z3="0.695629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.571057"
                                 y3="-2.974118"
                                 z3="0.303336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.984484"
                                 y3="-3.56853"
                                 z3="0.928007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.266756"
                                 y3="-3.442372"
                                 z3="-0.854197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.330472"
                                 y3="-1.570423"
                                 z3="-0.461234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4835728 0.1952212 0.1422749</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= 12246 NPrTT= 62602 LenC2= 10666 LenP2D= 34102.</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= 236 RedAO= T EigKep= 2.61D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38.</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">-919.859711377585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.861443563898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001732186314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.087026154366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225582590467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.271600868675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.815425285690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.141735548349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.870134679674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.217650642656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075915094307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219659589636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002008946980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219799741332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140151696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219825108359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025367027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219829677411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004569052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219828406548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001270863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830137137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001730590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830108877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830159479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830161901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830162124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830162120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.219830162127</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">-920.219830162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.157499728225e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151905915785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.814267523037e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=397907407.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188938 IEndB=      188938 NGot=   939524096 MDV=   548272598</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272598 LenY=   548216461</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=  27966 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523476 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=397729700.</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= 27966 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.66D+02 1.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.63D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.04D+00 8.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 6.19D-04 1.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 9.46D-08 2.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.66D-12 3.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.23D-15 3.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 543 with 117 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 194.51 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">247.174 12.326 234.902 -13.806 8.146 101.455</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.073 15.873 479.681 -41.914 22.849 165.724</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">PT3193.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T07:47:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.80721 -18.79308 -18.78910 -18.76548 -10.03535 -9.96290 -9.95608 -9.95404 -9.94866 -9.91582 -9.91295 -9.91032 -9.90204 -9.89928 -9.89877 -9.89647 -9.89257 -9.88868 -9.88779 -9.87914 -1.01309 -0.96841 -0.96481 -0.93306 -0.78497 -0.74238 -0.72459 -0.70200 -0.67413 -0.66681 -0.64826 -0.63095 -0.61325 -0.56689 -0.55631 -0.54811 -0.51610 -0.50305 -0.47518 -0.46744 -0.45162 -0.44411 -0.42987 -0.42621 -0.41557 -0.41296 -0.40991 -0.40841 -0.39617 -0.38908 -0.37477 -0.36984 -0.36130 -0.35587 -0.35026 -0.34554 -0.34009 -0.33025 -0.32468 -0.31319 -0.30797 -0.29785 -0.29034 -0.28964 -0.27442 -0.27251 -0.26865 -0.26117 -0.25854 -0.23068 -0.21618 -0.20313 -0.16454</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.05185 -0.04871 -0.03569 0.01255 0.03737 0.04049 0.04850 0.05922 0.07920 0.09331 0.09563 0.10460 0.11462 0.12780 0.13179 0.13895 0.14143 0.14727 0.15111 0.15501 0.15938 0.16186 0.16780 0.17048 0.17595 0.18066 0.18257 0.18707 0.19079 0.20110 0.20559 0.21027 0.21726 0.23093 0.23218 0.23294 0.23727 0.24119 0.26302 0.26765 0.27503 0.28303 0.28634 0.28969 0.29806 0.30115 0.30738 0.31527 0.32215 0.32839 0.33284 0.34105 0.34800 0.35628 0.35724 0.36396 0.36855 0.37463 0.37939 0.38756 0.39144 0.40028 0.40371 0.41021 0.41426 0.42048 0.43038 0.43648 0.43923 0.44495 0.45628 0.46146 0.46641 0.48231 0.49117 0.50055 0.51169 0.53232 0.54007 0.56190 0.56743 0.58931 0.59353 0.60324 0.61956 0.62341 0.63534 0.64367 0.65636 0.67267 0.68936 0.71712 0.72526 0.75029 0.77219 0.77624 0.79943 0.80512 0.81018 0.81951 0.82505 0.83103 0.85092 0.86816 0.88137 0.89245 0.89978 0.91843 0.95123 0.95963 0.98522 1.00429 1.00987 1.01444 1.02984 1.04562 1.04890 1.06093 1.07067 1.07920 1.09492 1.11295 1.11626 1.12182 1.13688 1.15557 1.18093 1.20721 1.21503 1.23207 1.24179 1.27394 1.32687 1.33008 1.38032 1.40148 1.42431 1.49083 1.52569 1.58322 1.71208 1.77915 1.82962 22.28848 22.38749 22.50507 22.51511 22.51791 22.57405 22.59268 22.61507 22.63377 22.66722 22.67648 22.70762 22.72910 22.74406 22.78740 22.81296 41.45745 41.53580 41.55724 41.57808</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.296437 -0.273266 -0.419941 -0.240460 0.446347 -0.570350 0.110385 -0.391025 0.212590 -0.473136 0.183282 0.146993 -0.502179 -0.403863 -0.416074 -0.394982 -0.243125 0.195794 -0.538679 -0.532360 0.230238 0.240240 0.238495 0.227679 0.241953 0.246606 0.256454 0.239170 0.276639 0.233971 0.224546 0.226106 0.238122 0.222741 0.241932 0.221638 0.221553 0.372401</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.296437 -0.273266 -0.047540 -0.240460 0.446347 -0.099872 0.110385 0.075150 0.212590 -0.231183 0.183282 0.146993 0.000881 -0.164693 -0.139435 -0.161011 -0.018579 0.195794 0.148290 0.152763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00790507e-01 5.60377573e-01 5.91811561e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47173931e+02 1.23260535e+01 2.34902188e+02 -1.38057592e+01 8.14580861e+00 1.01454615e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0009 -0.0002 0.0004 1.2334 4.6504 8.2493 22.7140 27.0127 33.7418</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">22.6364 26.9546 33.7186 59.0205 61.7007 94.7038 100.7621 120.1186 154.3383 176.4798 188.0031 220.0359 242.5998 247.1773 258.6818 272.2508 294.0079 313.3589 336.2085 373.3311 396.5903 441.5679 471.9150 477.3501 496.5739 512.5154 521.3115 531.2530 583.9663 606.5108 632.5654 643.0626 654.0821 675.4101 729.1311 749.4158 767.9423 775.7042 820.7111 824.0930 827.5005 831.5726 860.7343 881.3883 933.8027 954.9672 976.1156 992.6566 1022.4774 1030.2856 1031.6131 1059.2591 1087.8030 1101.7641 1111.0608 1113.3646 1142.2606 1147.7575 1156.4080 1168.4651 1186.3418 1194.6840 1212.8152 1227.3824 1242.3974 1252.1224 1261.3480 1287.6106 1304.5362 1350.2764 1362.2787 1366.7885 1384.1410 1397.1416 1417.1457 1433.1370 1433.8968 1440.7706 1457.4182 1459.5062 1466.0150 1466.6588 1474.7812 1477.8535 1481.1087 1525.9291 1592.2468 1595.4052 1619.8113 1667.7118 2958.7414 2959.1726 2987.9050 3002.6376 3010.6172 3043.3424 3046.3885 3047.7546 3062.1189 3087.8085 3117.3019 3122.8286 3127.3601 3137.9511 3165.6429 3168.6341 3185.1275 3509.1658</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.7047 5.5546 8.0789 3.6138 3.2711 5.3668 3.6230 4.3605 3.4942 3.6597 2.9144 2.7190 2.2139 1.3000 1.7081 3.5147 2.0395 4.4033 3.4631 3.3805 3.9498 5.2986 3.7542 4.2359 2.0221 4.1658 6.2498 4.4185 3.7165 3.8834 3.6506 1.3942 4.0857 4.5502 2.8739 1.7664 2.3970 2.7777 2.3860 2.1880 2.1837 4.7734 2.0842 1.4594 1.3983 6.1126 1.3159 2.5986 3.6084 2.6608 8.0138 2.6354 1.9855 1.9241 1.2612 1.2610 2.4292 1.5292 1.3889 1.2817 1.4572 1.4540 1.2720 2.2649 2.8450 1.6407 1.8914 1.2334 1.3421 1.5115 1.7402 3.7945 2.3745 3.9749 2.6449 1.1490 1.1573 1.2969 1.2637 1.7004 1.0509 1.0526 1.0670 1.0996 1.1111 4.4506 5.7084 7.5941 7.0327 7.9452 1.0325 1.0326 1.0615 1.0611 1.0647 1.0956 1.1038 1.1039 1.0978 1.1018 1.0998 1.0992 1.0897 1.0875 1.0936 1.0917 1.0963 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0017 0.0024 0.0054 0.0074 0.0073 0.0284 0.0217 0.0371 0.0490 0.0672 0.0607 0.0776 0.0768 0.0468 0.0673 0.1535 0.1039 0.2547 0.2306 0.2776 0.3660 0.6087 0.4926 0.5687 0.2938 0.6447 1.0007 0.7347 0.7467 0.8417 0.8606 0.3397 1.0299 1.2230 0.9002 0.5845 0.8329 0.9847 0.9469 0.8755 0.8810 1.9448 0.9097 0.6680 0.7184 3.2844 0.7387 1.5086 2.2227 1.6641 5.0248 1.7422 1.3843 1.3761 0.9173 0.9209 1.8674 1.1869 1.0943 1.0310 1.2083 1.2227 1.1024 2.0103 2.5873 1.5155 1.7729 1.2049 1.3457 1.6237 1.9028 4.1765 2.6803 4.5715 3.1296 1.3904 1.4019 1.5862 1.5815 2.1341 1.3307 1.3340 1.3673 1.4150 1.4361 6.1058 8.5268 11.3885 10.8718 13.0196 5.3257 5.3277 5.5836 5.6367 5.6856 5.9786 6.0353 6.0414 6.0647 6.1892 6.2965 6.3155 6.2790 6.3093 6.4572 6.4582 6.5531 7.7189</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.3108 0.0393 1.6767 2.9282 0.9478 2.2965 0.4805 12.0063 0.2277 4.6342 0.2452 0.6380 1.3559 0.4887 0.4077 1.8071 0.4830 0.7413 0.3975 1.8620 1.7277 31.5172 5.5483 4.6586 26.8146 6.2086 1.1145 4.6471 9.3831 17.1063 4.1565 125.1333 2.7991 0.0153 13.7133 13.8900 40.8875 32.1067 49.5285 2.0588 14.9150 18.2983 2.8261 0.3745 0.1648 4.8272 1.8530 6.8595 86.0954 209.8852 237.1905 6.1921 33.5268 47.6519 0.1970 0.1556 4.9540 2.5479 3.3920 8.7406 40.8141 1.0076 5.2046 13.2353 219.8307 6.2517 26.3962 9.9838 6.6208 3.3823 57.8594 8.9900 51.3112 36.2590 51.4046 17.8661 14.1718 17.8292 10.5095 3.7453 12.2149 11.1761 73.9194 5.4281 18.2948 104.3733 61.8067 8.7413 2.4235 170.7839 154.2440 1.4377 19.5757 6.1775 38.5205 14.6926 45.9648 45.4408 7.7356 17.2757 22.2799 29.2558 10.4075 13.9983 17.8009 14.3441 10.8187 19.5394</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="0.881085"
                        y3="0.451346"
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                        id="a15"
                        x3="3.287841"
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                        z3="-0.214214"/>
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                        id="a26"
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                        z3="-1.458704"/>
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                        id="a29"
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                        z3="-0.419693"/>
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                        id="a30"
                        x3="1.411255"
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                        z3="0.319071"/>
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                        id="a31"
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                        id="a32"
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                        x3="-6.405562"
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                  <bond atomRefs2="a3 a18" order="S"/>
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                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18O4/c1-19-13-10-9-11(5-3-8-15(17)18)16-12(13)6-4-7-14(16)20-2/h4,6-7,9-10,17H,3,5,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,8,17,6,15,16,13,10,14,5,9,12,11,18,7,3,4,2,1/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1C3CC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s7;s2s9;s8;s10s12;s9;s11;s15s16;s3s4s13;s1;s2;s6;s6;s8;s8;s10;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
