<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0791"
                        y3="1.1082"
                        z3="0.6003"/>
                  <atom elementType="O" id="a2" x3="3.2011" y3="0.0858" z3="0.7171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0304"
                        y3="2.3369"
                        z3="-1.1158"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.8517"
                        y3="1.5374"
                        z3="-0.0103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6571"
                        y3="-0.0942"
                        z3="0.0808"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1422"
                        y3="-0.3252"
                        z3="-1.3460"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1764"
                        y3="0.0814"
                        z3="0.0961"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2408"
                        y3="-1.2564"
                        z3="0.9997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3812"
                        y3="-0.4980"
                        z3="-1.3850"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9180"
                        y3="-1.3768"
                        z3="-0.2845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1710"
                        y3="-1.7232"
                        z3="0.7778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6611"
                        y3="0.4191"
                        z3="1.5032"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.8648"
                        y3="-1.1774"
                        z3="-0.4238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3367"
                        y3="-1.8391"
                        z3="-0.4407"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3167"
                        y3="-0.6775"
                        z3="-0.4766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3545"
                        y3="2.2364"
                        z3="-0.1039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0300"
                        y3="1.1625"
                        z3="0.8114"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4280"
                        y3="0.4344"
                        z3="-2.0763"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5546"
                        y3="-1.2627"
                        z3="-1.7394"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5273"
                        y3="0.8846"
                        z3="-0.5546"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3031"
                        y3="-0.9419"
                        z3="2.0489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8606"
                        y3="-2.1476"
                        z3="0.8852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6549"
                        y3="-0.9182"
                        z3="-2.3606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8515"
                        y3="0.4901"
                        z3="-1.3177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.5887"
                        y3="-2.3727"
                        z3="1.5429"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.5028"
                        y3="-0.4018"
                        z3="2.2098"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7406"
                        y3="0.6115"
                        z3="1.4873"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1884"
                        y3="1.3190"
                        z3="1.9075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5805"
                        y3="-1.4367"
                        z3="-1.4460"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.9477"
                        y3="-0.9986"
                        z3="-0.4596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.7404"
                        y3="-2.0533"
                        z3="0.2166"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.6091"
                        y3="-2.5017"
                        z3="0.3907"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.4303"
                        y3="-2.4312"
                        z3="-1.3586"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.3360"
                        y3="-1.0759"
                        z3="-0.5498"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.1396"
                        y3="-0.0369"
                        z3="-1.3486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8582"
                        y3="3.0853"
                        z3="0.3907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8421"
                        y3="1.6645"
                        z3="1.7730"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31541.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=000166372.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000166372</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 16 15 17 16 17 6 7 8 9 18 19 12 13 20 11 21 22 10 23 24 11 14 25 26 27 28 29 30 31 15 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4317 1.3582 1.4216 1.3621 1.221 1.221 1.5344 1.5295 1.539 1.5337 1.0918 1.0972 1.5261 1.526 1.0916 1.5034 1.0971 1.0916 1.5072 1.0969 1.0964 1.3441 1.5003 1.0871 1.0946 1.0966 1.0939 1.0922 1.0981 1.0921 1.5202 1.0975 1.0963 1.0968 1.0964 1.1007 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 15 1 1 1 6 6 7 5 5 5 9 9 18 5 5 5 12 12 13 5 5 5 11 11 21 6 6 6 10 10 23 9 9 11 8 8 10 7 7 7 26 26 27 7 7 7 29 29 30 10 10 10 15 15 32 2 2 2 14 14 34 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">16 17 6 7 8 7 8 8 9 18 19 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 10 23 24 23 24 24 11 14 14 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 3 36 36 4 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">115.3182 115.6636 109.1707 107.5163 107.9612 111.096 110.5342 110.4528 111.9591 115.4309 109.6294 108.7476 105.5436 104.8481 110.495 110.4865 113.4416 110.6946 106.5406 105.0018 113.6012 109.8268 113.5994 106.4683 105.3208 107.585 113.6351 108.2775 108.8433 109.7054 109.141 107.0255 121.9675 116.1326 121.8996 123.9548 116.2608 119.7827 112.5387 109.7616 112.6784 106.4566 108.4121 106.6419 113.4069 108.7622 114.2303 105.3565 109.1915 105.1899 112.1234 109.9913 109.5319 108.6153 109.7475 106.6789 109.7567 109.0648 109.9365 108.8512 111.1678 108.0142 127.6125 108.4353 123.9522 127.2753 108.4851 124.2396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">16 16 16 5 5 17 17 17 15 15 36 37 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 5 5 21 21 22 22 6 6 23 23 24 24 9 9 14 14 9 9 9 11 11 11 10 10 10 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 5 5 16 16 15 15 15 17 17 16 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">6 7 8 3 36 14 34 35 4 37 1 2 9 18 19 9 18 19 9 18 19 12 13 20 12 13 20 12 13 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 25 10 25 10 25 11 14 11 14 11 14 8 25 8 25 15 32 33 15 32 33 2 34 35 2 34 35 2 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">59.8009 -60.8176 -179.9946 0.0012 -179.9772 179.9957 60.8278 -57.4281 0.0084 179.9351 -179.9754 179.9159 61.354 -63.7764 178.1341 179.7565 54.6261 -63.4634 -57.2563 177.6133 59.5237 -56.15 -178.9965 63.4108 -175.5462 61.6073 -55.9854 61.4198 -61.4267 -179.0194 -77.5279 41.5754 162.1052 41.816 160.9193 -78.5509 165.1765 -75.7203 44.8095 42.9792 165.1301 -78.8597 171.7203 -66.1288 49.8814 -76.2373 45.9136 161.9238 -65.5929 176.0474 57.3663 57.1322 -61.2275 -179.9086 170.7627 52.403 -66.2781 -59.6623 -176.5224 66.3266 177.6076 60.7476 -56.4034 63.0063 -53.8538 -171.0048 -13.259 166.2582 -134.2652 45.2521 111.6782 -68.8045 -13.6055 166.6012 -134.9623 45.2443 108.0679 -71.7255 -1.5261 178.9727 178.2554 -1.2458 61.3265 -177.7046 -60.761 -118.4671 2.5019 119.4454 58.3814 177.6804 -63.4619 -63.3782 55.9208 174.7785 -179.6541 -60.3551 58.5025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 9291 LenP2D= 30459.</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= 210 RedAO= T EigKep= 1.37D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 36 out of a maximum of 212</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="105">0.00218 0.00403 0.00437 0.00463 0.00525 0.00670 0.00740 0.00981 0.01182 0.01442 0.01594 0.01908 0.02678 0.02849 0.03061 0.03443 0.03654 0.03771 0.03885 0.04177 0.04262 0.04379 0.04892 0.05048 0.05243 0.05360 0.05468 0.05540 0.05589 0.05626 0.05696 0.05716 0.05783 0.06852 0.07473 0.08110 0.08303 0.09387 0.09444 0.09501 0.10020 0.11333 0.11710 0.12050 0.12952 0.13940 0.15511 0.15696 0.15933 0.15979 0.15987 0.16031 0.16072 0.16088 0.16176 0.16277 0.17785 0.18547 0.19356 0.20156 0.22344 0.22393 0.22691 0.23333 0.24504 0.25335 0.27709 0.28343 0.28605 0.29005 0.29637 0.30124 0.30820 0.31491 0.31608 0.32162 0.32451 0.33483 0.33643 0.33895 0.33909 0.33973 0.34022 0.34039 0.34054 0.34090 0.34129 0.34162 0.34281 0.34360 0.34427 0.34567 0.34628 0.34819 0.35109 0.35157 0.36833 0.37987 0.44764 0.47693 0.53641 0.55547 0.57681 0.93410 0.95082</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.96043488D-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">0.00202135 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000154 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.90087 2.60894 2.82831 2.61666 2.36339 2.35793 2.92475 2.95418 2.91774 2.91710 2.08420 2.09106 2.92520 2.92890 2.09282 2.86832 2.09095 2.09594 2.87485 2.09637 2.09566 2.57228 2.87234 2.07818 2.09042 2.08868 2.08639 2.08571 2.08892 2.09113 2.91843 2.08949 2.09960 2.08239 2.08572 2.09138 2.08931 2.12507 2.05820 1.90707 1.88234 1.77364 1.97902 1.91861 1.99016 1.95663 1.92413 1.86505 1.93057 1.89867 1.88613 1.96156 1.96355 1.84614 1.92490 1.88926 1.87311 1.98005 1.89546 1.90537 1.90551 1.92081 1.85211 1.96045 1.90321 1.92114 1.91644 1.90890 1.85048 2.11543 2.05000 2.11736 2.17721 2.02659 2.07907 1.94706 1.91908 1.94737 1.87519 1.88709 1.88548 1.95863 1.90887 1.95456 1.87560 1.89003 1.87254 1.98521 1.92927 1.92624 1.89085 1.85655 1.87088 1.91296 1.82157 1.89955 1.93875 1.96215 1.92326 2.22444 1.87973 2.17902 2.20906 1.88540 2.18861 0.95622 -1.20218 2.98319 0.07728 -3.06356 -1.81454 2.39101 0.33781 -0.07655 3.08094 -3.14072 -3.12304 0.89452 -1.26443 2.97315 2.99466 0.83571 -1.20989 -1.03783 3.08640 1.04080 -1.02626 3.07159 1.03187 -3.14037 0.95747 -1.08225 0.92924 -1.25610 2.98737 -1.31729 0.80480 2.81691 0.70122 2.82331 -1.44777 2.94582 -1.21528 0.79683 0.82223 2.95072 -1.30932 2.97757 -1.17713 0.84602 -1.23652 0.89197 2.91512 -1.22226 2.98228 0.89057 0.98406 -1.09457 3.09689 3.02848 0.94985 -1.14187 -1.06581 3.13763 1.06426 3.01216 0.93242 -1.14096 0.95776 -1.12198 3.08783 -0.18837 2.92555 -2.30484 0.80908 1.95210 -1.21716 -0.28736 2.88378 -2.40831 0.76284 1.85112 -1.26092 -0.03140 3.13864 3.07950 -0.03365 1.15434 -2.99726 -0.93059 -1.95767 0.17392 2.24059 1.18099 -3.09836 -0.93401 -0.97170 1.03214 -3.08670 -2.97810 -0.97426 1.19009</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">0.00019 0.00002 -0.00023 0.00002 0.00006 0.00006 0.00006 -0.00005 0.00004 -0.00005 -0.00002 -0.00001 -0.00008 -0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00006 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00010 0.00000 0.00007 0.00006 -0.00002 0.00000 -0.00002 0.00003 0.00004 0.00001 -0.00006 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">0.00037 -0.00006 -0.00018 -0.00005 -0.00004 0.00002 -0.00019 0.00000 0.00001 -0.00003 0.00006 -0.00006 -0.00007 -0.00010 0.00003 -0.00010 -0.00001 0.00003 0.00003 0.00003 -0.00007 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00012 -0.00002 0.00004 -0.00003 0.00003 0.00002 -0.00003 -0.00037 0.00019 -0.00029 0.00005 0.00004 0.00018 0.00003 -0.00004 -0.00033 0.00001 0.00026 0.00008 -0.00001 0.00001 0.00007 -0.00010 0.00002 0.00010 -0.00004 -0.00005 -0.00009 -0.00003 0.00000 0.00012 0.00003 -0.00002 -0.00003 0.00003 0.00006 0.00001 -0.00017 0.00012 -0.00002 -0.00010 0.00013 -0.00007 0.00005 0.00002 0.00011 -0.00003 -0.00017 0.00003 0.00005 0.00001 -0.00013 0.00004 -0.00007 0.00008 0.00003 0.00006 0.00007 0.00012 -0.00015 -0.00013 0.00011 -0.00002 0.00020 -0.00019 0.00015 0.00001 -0.00007 -0.00010 -0.00011 0.00007 0.00003 0.00003 -0.00007 0.00004 0.00025 0.00018 0.00019 -0.00051 -0.00031 0.00128 0.00128 0.00141 0.00010 0.00021 0.00023 0.00013 -0.00059 -0.00047 -0.00063 -0.00062 -0.00049 -0.00066 -0.00050 -0.00037 -0.00054 0.00044 0.00032 0.00043 0.00065 0.00054 0.00065 0.00048 0.00037 0.00048 0.00060 0.00067 0.00064 0.00030 0.00037 0.00034 0.00055 0.00062 0.00058 0.00048 0.00049 0.00068 0.00031 0.00032 0.00051 0.00036 0.00038 0.00056 0.00023 0.00014 0.00026 0.00023 0.00014 0.00026 0.00020 0.00011 0.00022 0.00201 0.00196 0.00190 0.00191 0.00186 0.00180 0.00194 0.00189 0.00183 0.00001 0.00010 0.00003 0.00011 -0.00004 0.00005 -0.00033 -0.00077 -0.00035 -0.00080 -0.00040 -0.00084 0.00005 -0.00004 0.00051 0.00042 -0.00206 -0.00210 -0.00214 -0.00250 -0.00254 -0.00258 0.00059 0.00048 0.00031 0.00048 0.00038 0.00020 0.00052 0.00041 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">0.00038 0.00005 -0.00040 0.00004 0.00009 0.00004 0.00039 -0.00016 0.00009 -0.00004 -0.00013 0.00003 -0.00018 0.00007 -0.00003 -0.00004 0.00003 -0.00009 0.00008 -0.00005 -0.00007 -0.00010 0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00009 0.00002 0.00008 0.00001 -0.00005 0.00004 0.00002 -0.00016 -0.00004 0.00012 0.00026 -0.00019 0.00007 -0.00035 0.00017 0.00012 0.00012 0.00001 0.00010 -0.00005 0.00012 -0.00032 0.00015 -0.00018 -0.00002 0.00007 -0.00019 0.00013 0.00023 -0.00004 0.00008 0.00008 -0.00006 -0.00008 0.00004 -0.00019 0.00010 0.00000 -0.00002 0.00005 0.00009 0.00020 -0.00005 -0.00017 0.00004 0.00002 -0.00007 -0.00007 -0.00013 0.00008 0.00007 -0.00007 0.00013 0.00018 -0.00013 0.00004 -0.00011 0.00001 0.00000 -0.00001 -0.00029 0.00035 0.00021 -0.00039 0.00013 -0.00006 0.00029 0.00047 -0.00015 -0.00036 -0.00013 0.00017 -0.00014 -0.00003 0.00003 0.00018 -0.00020 0.00148 0.00136 0.00137 -0.00066 -0.00050 -0.00027 -0.00023 -0.00045 -0.00007 -0.00003 0.00018 0.00005 -0.00033 -0.00055 -0.00075 -0.00027 -0.00050 -0.00070 0.00013 -0.00010 -0.00030 0.00021 0.00062 0.00031 0.00030 0.00072 0.00041 -0.00012 0.00029 -0.00002 -0.00011 -0.00015 -0.00003 -0.00046 -0.00050 -0.00038 -0.00003 -0.00007 0.00005 0.00010 0.00001 0.00018 0.00032 0.00023 0.00039 0.00037 0.00028 0.00044 0.00111 0.00116 0.00104 0.00080 0.00085 0.00072 0.00104 0.00109 0.00097 0.00032 0.00044 0.00050 0.00073 0.00084 0.00090 0.00054 0.00065 0.00072 0.00041 0.00002 0.00039 -0.00001 0.00042 0.00002 -0.00023 0.00037 -0.00021 0.00040 -0.00033 0.00027 -0.00007 0.00034 -0.00070 -0.00029 -0.00126 -0.00120 -0.00100 -0.00066 -0.00060 -0.00041 0.00002 0.00025 -0.00030 0.00023 0.00047 -0.00008 0.00018 0.00042 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">0.00076 -0.00001 -0.00057 -0.00001 0.00005 0.00006 0.00020 -0.00016 0.00010 -0.00007 -0.00007 -0.00003 -0.00025 -0.00003 0.00000 -0.00013 0.00002 -0.00006 0.00011 -0.00002 -0.00014 -0.00011 -0.00001 0.00001 -0.00002 -0.00005 -0.00004 -0.00009 -0.00012 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00005 -0.00014 -0.00008 -0.00025 0.00045 -0.00048 0.00011 -0.00032 0.00035 0.00015 0.00008 -0.00032 0.00011 0.00020 0.00019 -0.00034 0.00016 -0.00010 -0.00013 0.00009 -0.00009 0.00008 0.00018 -0.00014 0.00005 0.00007 0.00006 -0.00005 0.00002 -0.00023 0.00013 0.00005 -0.00001 -0.00012 0.00021 0.00018 -0.00015 -0.00003 -0.00003 0.00007 -0.00005 0.00003 -0.00016 -0.00008 0.00010 -0.00001 0.00014 0.00006 -0.00009 -0.00003 -0.00003 0.00004 0.00006 0.00006 -0.00017 0.00020 0.00008 -0.00028 0.00010 0.00014 0.00010 0.00062 -0.00014 -0.00044 -0.00023 0.00006 -0.00007 0.00001 0.00006 0.00010 -0.00017 0.00173 0.00153 0.00156 -0.00116 -0.00081 0.00101 0.00105 0.00097 0.00003 0.00019 0.00041 0.00018 -0.00092 -0.00102 -0.00138 -0.00089 -0.00099 -0.00136 -0.00037 -0.00047 -0.00084 0.00064 0.00095 0.00075 0.00095 0.00126 0.00106 0.00036 0.00067 0.00047 0.00050 0.00052 0.00061 -0.00015 -0.00013 -0.00004 0.00052 0.00054 0.00063 0.00058 0.00050 0.00085 0.00063 0.00055 0.00090 0.00073 0.00066 0.00101 0.00135 0.00131 0.00130 0.00103 0.00099 0.00098 0.00124 0.00120 0.00119 0.00233 0.00240 0.00240 0.00263 0.00270 0.00270 0.00248 0.00255 0.00255 0.00043 0.00011 0.00041 0.00010 0.00038 0.00007 -0.00056 -0.00040 -0.00056 -0.00040 -0.00074 -0.00058 -0.00002 0.00030 -0.00019 0.00013 -0.00332 -0.00329 -0.00315 -0.00316 -0.00314 -0.00299 0.00061 0.00074 0.00001 0.00071 0.00084 0.00012 0.00070 0.00083 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.90162 2.60893 2.82774 2.61665 2.36344 2.35799 2.92495 2.95401 2.91784 2.91703 2.08413 2.09103 2.92495 2.92887 2.09282 2.86819 2.09097 2.09588 2.87496 2.09635 2.09552 2.57217 2.87233 2.07819 2.09041 2.08863 2.08635 2.08562 2.08880 2.09115 2.91839 2.08947 2.09958 2.08240 2.08577 2.09125 2.08924 2.12483 2.05865 1.90658 1.88245 1.77332 1.97937 1.91877 1.99024 1.95630 1.92424 1.86525 1.93077 1.89833 1.88629 1.96146 1.96342 1.84623 1.92481 1.88934 1.87329 1.97991 1.89551 1.90544 1.90557 1.92076 1.85213 1.96023 1.90334 1.92119 1.91642 1.90877 1.85069 2.11561 2.04985 2.11733 2.17718 2.02666 2.07901 1.94709 1.91892 1.94729 1.87529 1.88708 1.88562 1.95868 1.90878 1.95452 1.87556 1.89008 1.87260 1.98528 1.92911 1.92644 1.89093 1.85627 1.87098 1.91310 1.82167 1.90017 1.93862 1.96172 1.92303 2.22450 1.87966 2.17903 2.20912 1.88551 2.18844 0.95795 -1.20065 2.98474 0.07612 -3.06437 -1.81353 2.39206 0.33878 -0.07652 3.08113 -3.14031 -3.12286 0.89360 -1.26545 2.97177 2.99377 0.83472 -1.21125 -1.03820 3.08593 1.03996 -1.02561 3.07253 1.03261 -3.13942 0.95873 -1.08119 0.92961 -1.25543 2.98783 -1.31679 0.80532 2.81752 0.70107 2.82318 -1.44781 2.94634 -1.21474 0.79746 0.82280 2.95122 -1.30847 2.97820 -1.17658 0.84692 -1.23578 0.89263 2.91613 -1.22092 2.98359 0.89186 0.98509 -1.09358 3.09787 3.02972 0.95105 -1.14068 -1.06348 3.14002 1.06666 3.01479 0.93511 -1.13825 0.96024 -1.11944 3.09038 -0.18795 2.92566 -2.30442 0.80918 1.95249 -1.21709 -0.28792 2.88338 -2.40887 0.76243 1.85039 -1.26149 -0.03142 3.13893 3.07931 -0.03352 1.15101 -3.00055 -0.93374 -1.96083 0.17079 2.23760 1.18160 -3.09763 -0.93400 -0.97098 1.03298 -3.08658 -2.97740 -0.97343 1.19019</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">0.000228 0.000032 0.007156 0.002021</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">-6.843283e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">5 16 15 17 16 17 6 7 8 9 18 19 12 13 20 11 21 22 10 23 24 11 14 25 26 27 28 29 30 31 15 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.5351 1.3806 1.4967 1.3847 1.2507 1.2478 1.5477 1.5633 1.544 1.5437 1.1029 1.1065 1.5479 1.5499 1.1075 1.5179 1.1065 1.1091 1.5213 1.1094 1.109 1.3612 1.52 1.0997 1.1062 1.1053 1.1041 1.1037 1.1054 1.1066 1.5444 1.1057 1.1111 1.102 1.1037 1.1067 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 15 1 1 1 6 6 7 5 5 5 9 9 18 5 5 5 12 12 13 5 5 5 11 11 21 6 6 6 10 10 23 9 9 11 8 8 10 7 7 7 26 26 27 7 7 7 29 29 30 10 10 10 15 15 32 2 2 2 14 14 34 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">16 17 6 7 8 7 8 8 9 18 19 18 19 19 12 13 20 13 20 20 11 21 22 21 22 22 10 23 24 23 24 24 11 14 14 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 3 36 36 4 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">121.7577 117.9259 109.267 107.8499 101.6219 113.3896 109.9284 114.028 112.1065 110.2446 106.8594 110.6137 108.7857 108.0672 112.389 112.5029 105.7759 110.2889 108.2464 107.3215 113.4487 108.6019 109.1694 109.1774 110.0544 106.1183 112.3256 109.0459 110.0732 109.8037 109.3716 106.025 121.2051 117.4566 121.3161 124.7447 116.115 119.1218 111.5583 109.9553 111.5762 107.4404 108.1223 108.0301 112.2211 109.3703 111.9879 107.4639 108.291 107.2886 113.7444 110.5392 110.3655 108.3378 106.3727 107.1937 109.6048 104.368 108.8362 111.0824 112.423 110.1945 127.4509 107.7005 124.8486 126.5696 108.0255 125.3981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">16 16 16 5 5 17 17 17 15 15 36 37 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 5 18 18 18 19 19 19 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 5 5 21 21 22 22 6 6 23 23 24 24 9 9 14 14 9 9 9 11 11 11 10 10 10 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 16 16 15 15 15 17 17 16 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 7 8 3 36 14 34 35 4 37 1 2 9 18 19 9 18 19 9 18 19 12 13 20 12 13 20 12 13 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 10 25 10 25 10 25 11 14 11 14 11 14 8 25 8 25 15 32 33 15 32 33 2 34 35 2 34 35 2 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">54.7872 -68.8799 170.9241 4.4278 -175.529 -103.9657 136.9947 19.3554 -4.3861 176.5251 -179.9498 -178.937 51.2522 -72.4467 170.349 171.5816 47.8827 -69.3216 -59.4634 176.8377 59.6334 -58.8002 175.9889 59.1216 -179.9299 54.8591 -62.0081 53.2417 -71.9692 171.1635 -75.475 46.1118 161.3971 40.1768 161.7636 -82.9511 168.7828 -69.6303 45.655 47.1102 169.0636 -75.0185 170.6021 -67.4445 48.4734 -70.8472 51.1062 167.0241 -70.0306 170.8723 51.0257 56.3827 -62.7144 177.439 173.5193 54.4222 -65.4244 -61.0666 179.7729 60.9773 172.5839 53.4234 -65.3721 54.8756 -64.2849 176.9196 -10.793 167.6216 -132.0575 46.357 111.8472 -69.7383 -16.4645 165.2287 -137.9859 43.7073 106.0616 -72.2452 -1.7991 179.8306 176.4422 -1.9282 66.1386 -171.7302 -53.3189 -112.1662 9.965 128.3763 67.6657 -177.5231 -53.5149 -55.6741 59.1371 -176.8547 -170.6324 -55.8212</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.0791"
                                 y3="1.1082"
                                 z3="0.6003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.2011" y3="0.0858" z3="0.7171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.0304"
                                 y3="2.3369"
                                 z3="-1.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.8517"
                                 y3="1.5374"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6571"
                                 y3="-0.0942"
                                 z3="0.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1422"
                                 y3="-0.3252"
                                 z3="-1.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1764"
                                 y3="0.0814"
                                 z3="0.0961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2408"
                                 y3="-1.2564"
                                 z3="0.9997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3812"
                                 y3="-0.4980"
                                 z3="-1.3850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9180"
                                 y3="-1.3768"
                                 z3="-0.2845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1710"
                                 y3="-1.7232"
                                 z3="0.7778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6611"
                                 y3="0.4191"
                                 z3="1.5032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.8648"
                                 y3="-1.1774"
                                 z3="-0.4238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3367"
                                 y3="-1.8391"
                                 z3="-0.4407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.3167"
                                 y3="-0.6775"
                                 z3="-0.4766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3545"
                                 y3="2.2364"
                                 z3="-0.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0300"
                                 y3="1.1625"
                                 z3="0.8114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.4280"
                                 y3="0.4344"
                                 z3="-2.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.5546"
                                 y3="-1.2627"
                                 z3="-1.7394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5273"
                                 y3="0.8846"
                                 z3="-0.5546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3031"
                                 y3="-0.9419"
                                 z3="2.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8606"
                                 y3="-2.1476"
                                 z3="0.8852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6549"
                                 y3="-0.9182"
                                 z3="-2.3606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8515"
                                 y3="0.4901"
                                 z3="-1.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.5887"
                                 y3="-2.3727"
                                 z3="1.5429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.5028"
                                 y3="-0.4018"
                                 z3="2.2098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.7406"
                                 y3="0.6115"
                                 z3="1.4873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1884"
                                 y3="1.3190"
                                 z3="1.9075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5805"
                                 y3="-1.4367"
                                 z3="-1.4460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.9477"
                                 y3="-0.9986"
                                 z3="-0.4596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.7404"
                                 y3="-2.0533"
                                 z3="0.2166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6091"
                                 y3="-2.5017"
                                 z3="0.3907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4303"
                                 y3="-2.4312"
                                 z3="-1.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.3360"
                                 y3="-1.0759"
                                 z3="-0.5498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.1396"
                                 y3="-0.0369"
                                 z3="-1.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8582"
                                 y3="3.0853"
                                 z3="0.3907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.8421"
                                 y3="1.6645"
                                 z3="1.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.402165 0.000000 2.315097 5.982940 0.000000 5.977578 2.315326 7.016027 0.000000 1.431688 4.902998 2.735224 6.710804 0.000000 2.417995 4.825926 2.815789 6.417181 1.534354 0.000000 2.388975 6.407665 2.805227 8.159758 1.529491 2.526449 0.000000 2.403539 4.648854 4.243891 6.778198 1.538958 2.525701 2.520466 0.000000 2.941729 3.565317 3.731614 5.100787 2.542890 1.533665 3.896906 2.982088 0.000000 3.308550 2.890493 4.814114 4.903238 2.899939 2.545009 4.362948 2.514773 1.507164 0.000000 3.100175 3.529543 4.991622 5.758608 2.545859 2.861717 3.863468 1.503436 2.494595 1.344055 0.000000 2.820782 6.915116 3.632671 8.718316 2.510521 3.875149 1.526075 2.986413 5.052025 5.233477 4.449792 0.000000 3.746048 7.268031 4.024201 9.138845 2.510355 2.998208 1.526030 2.986297 4.406133 4.788981 4.246107 2.510704 0.000000 4.630113 2.406850 6.079992 4.232165 4.389428 3.900539 5.862657 3.900359 2.552299 1.500276 2.487656 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8392218 0.2601802 0.2323086</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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13231 0.85928 0.94478 0.91103 1.23211 1.00925 1.21622 0.42620 0.11859 0.38115 1.13234 0.85933 0.95490 0.85290 1.20838 1.09378 1.15102 0.38597 0.23256 0.31458 1.13249 0.85921 0.97345 0.85463 1.03648 1.31207 1.05078 0.32099 0.42699 0.25786 1.13252 0.85920 0.97835 0.84351 1.04842 1.18204 1.15777 0.30475 0.39634 0.31009 1.17440 0.81388 0.74408 0.48477 0.89574 0.75349 0.89051 -0.06421 -0.10271 -0.05166 1.17418 0.81412 0.71520 0.67866 0.87079 0.94652 0.88428 0.09306 0.27425 0.14326 1.17423 0.81406 0.72092 0.57565 0.85447 0.90938 0.89429 0.06576 0.09364 0.02246 1.17417 0.81407 0.72263 0.66803 0.89899 0.90268 0.91343 0.12950 0.15607 0.16933 1.17420 0.81411 0.71989 0.66332 0.88160 0.91584 0.90399 0.11403 0.18740 0.18189 1.17438 0.81401 0.75192 0.34452 0.88595 0.81524 0.88433 -0.11384 0.00893 -0.10832 1.17437 0.81400 0.74371 0.55727 0.88458 0.83288 0.89661 0.13298 0.24709 0.17426 1.17419 0.81425 0.72251 0.70401 0.92088 0.92717 0.88277 0.22812 0.24611 0.14452 1.17420 0.81426 0.72407 0.70307 0.91495 0.89043 0.92456 0.22909 0.16206 0.23838 1.17420 0.81411 0.72326 0.68760 0.87876 0.88843 0.94194 0.10164 0.14531 0.26709 1.17430 0.81424 0.74660 0.59575 0.96316 0.88044 0.78643 0.17368 0.10406 0.07554 1.17455 0.81398 0.81350 0.35126 0.79352 0.87954 0.82910 0.13278 0.12624 0.11385 1.17457 0.81411 0.81550 0.33320 0.77818 0.79823 0.91995 0.11734 0.12544 0.12744 0.51431 0.20163 0.51809 0.25531 0.51875 0.19156 0.51369 0.24920 0.51644 0.24538 0.51743 0.26361 0.51798 0.25188 0.52166 0.25948 0.51755 0.25217 0.51466 0.26617 0.51579 0.25256 0.51823 0.24579 0.51426 0.26272 0.51825 0.26762 0.51644 0.25216 0.51404 0.27109 0.51792 0.23913 0.51815 0.23637 0.51339 0.28377 0.51207 0.28277</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3343 -2.8186 1.0332</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2852</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.3712 -102.6221 -100.7055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4124 -0.7794 6.4377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4716 3.2775 5.1941 -4.4124 -0.7794 6.4377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.2134 12.9133 2.0141 13.9887 -55.1775 24.3871 23.4569 -2.8381 21.0838 3.6140</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5078.8141 -1178.8442 -612.1844 -266.1694 116.4455 -11.7663 26.8854 39.8203 2.4409 -1045.8733 -850.8783 -298.2590 66.6563 -4.4277 26.9349</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="-0.83393"
                                 y3="1.073788"
                                 z3="0.534303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.544844"
                                 y3="-0.069576"
                                 z3="0.787138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.488754"
                                 y3="2.497394"
                                 z3="-1.23052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.337005"
                                 y3="1.82215"
                                 z3="0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.586433"
                                 y3="-0.175084"
                                 z3="0.054196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.129102"
                                 y3="-0.52622"
                                 z3="-1.382107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.118308"
                                 y3="0.116804"
                                 z3="0.163808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.077781"
                                 y3="-1.244688"
                                 z3="1.04473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.408104"
                                 y3="-0.604272"
                                 z3="-1.499551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.032519"
                                 y3="-1.422047"
                                 z3="-0.378965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="0.336104"
                                 y3="-1.713789"
                                 z3="0.753615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.549934"
                                 y3="0.466788"
                                 z3="1.608577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.984323"
                                 y3="-1.043306"
                                 z3="-0.389705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.475278"
                                 y3="-1.866461"
                                 z3="-0.555787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.487951"
                                 y3="-0.70053"
                                 z3="-0.56885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.844841"
                                 y3="2.250859"
                                 z3="-0.187097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.904471"
                                 y3="1.14525"
                                 z3="0.964505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.53695"
                                 y3="0.203449"
                                 z3="-2.101594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.555596"
                                 y3="-1.518919"
                                 z3="-1.621036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.302966"
                                 y3="1.000939"
                                 z3="-0.47705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.118299"
                                 y3="-0.825787"
                                 z3="2.068051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.773987"
                                 y3="-2.108055"
                                 z3="1.037647">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="0.674143"
                                 y3="-1.047161"
                                 z3="-2.481251">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.842387"
                                 y3="0.416127"
                                 z3="-1.496261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.820074"
                                 y3="-2.309939"
                                 z3="1.540872">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.496932"
                                 y3="-0.415567"
                                 z3="2.273657">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.596156"
                                 y3="0.823213"
                                 z3="1.613834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-2.916182"
                                 y3="1.260982"
                                 z3="2.040528">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.793928"
                                 y3="-1.232272"
                                 z3="-1.460319">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.053951"
                                 y3="-0.78535"
                                 z3="-0.283462">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.816829"
                                 y3="-1.986313"
                                 z3="0.164553">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.76545"
                                 y3="-2.570297"
                                 z3="0.24609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="2.599759"
                                 y3="-2.400252"
                                 z3="-1.522235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.512401"
                                 y3="-1.067229"
                                 z3="-0.743025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.228979"
                                 y3="0.073731"
                                 z3="-1.311579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.169501"
                                 y3="2.96421"
                                 z3="0.322668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.995213"
                                 y3="1.427532"
                                 z3="2.029621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.532645 0.000000 2.360095 5.999782 0.000000 3.289130 2.352239 4.101006 0.000000 1.535072 5.184433 2.966846 4.402631 0.000000 2.513918 5.172999 3.048699 4.435749 1.547713 0.000000 2.504290 6.694839 3.204185 5.716218 1.563283 2.600052 0.000000 2.386489 4.776599 4.398731 4.689435 1.544001 2.531476 2.606422 0.000000 2.914635 3.918416 3.645652 3.480414 2.564471 1.543661 3.965135 3.015187 0.000000 3.247597 3.082329 4.737507 3.527051 2.932824 2.545860 4.460048 2.551809 1.521303 0.000000 3.031116 3.605631 5.000095 4.117757 2.559873 2.849291 3.953720 1.517852 2.512562 1.361192 0.000000 2.983151 7.162284 4.053676 6.230557 2.585234 3.973749 1.547950 3.059185 5.145259 5.340121 4.537308 0.000000 3.906514 7.682543 4.412639 6.956556 2.588577 3.066679 1.549908 3.247483 4.551694 5.031129 4.519161 2.542088 0.000000 4.558972 2.485199 5.933973 3.746101 4.441884 3.933270 5.978241 3.946199 2.599427 1.519975 2.512749 6.814081 6.513955 0.000000 4.800397 1.496677 5.952488 2.848466 5.139421 4.691370 6.696826 4.872951 3.218839 2.566279 3.565073 7.458930 7.482276 1.544367 0.000000 1.380592 5.059929 1.250653 3.221955 2.548212 3.036614 3.137831 3.713558 3.382924 4.129350 4.242406 3.704711 4.555099 5.302023 5.256378 0.000000 3.763752 1.384679 5.093806 1.247762 4.768665 4.956825 6.162198 4.645059 3.919725 3.449656 3.849037 6.521846 7.353852 3.400867 2.469520 4.075034 0.000000 2.863509 5.851833 2.454236 4.732974 2.189330 1.102913 2.764099 3.493894 2.190457 3.494546 3.916165 4.229282 3.236448 4.772004 5.330676 2.887248 5.478519 0.000000 3.447959 5.823606 4.035807 5.405507 2.147846 1.106542 2.881549 2.722098 2.169667 2.872362 3.042280 4.283785 2.764253 4.183717 5.216725 4.095435 5.803018 1.788249 0.000000 2.669135 7.045330 2.469506 5.726914 2.147496 2.806604 1.107471 3.508576 4.170641 4.967586 4.703947 2.167061 2.156574 6.451069 7.001427 2.772861 6.374260 2.528625 3.272872 0.000000 2.457974 4.894639 4.696950 4.784384 2.167528 3.463156 2.917989 1.106483 3.886741 3.312013 2.152110 2.791902 3.781795 4.569608 5.309093 3.824425 4.613619 4.315152 3.779024 3.819325 0.000000 3.355770 5.701589 5.141605 5.766952 2.176862 2.961974 2.742407 1.109124 3.668822 3.217743 2.165318 3.179586 2.838417 4.544629 5.678903 4.622061 5.698887 3.905646 2.731916 3.781260 1.770839 0.000000 3.983250 4.458583 4.336625 4.192191 3.507024 2.175130 4.768001 3.942182 1.109353 2.165312 3.320093 6.071372 5.106455 2.760933 3.419787 4.295043 4.653414 2.568481 2.436034 4.901931 4.894691 4.416048 0.000000 2.713992 3.571147 3.136321 2.589494 2.941533 2.188109 4.304942 3.591934 1.108975 2.159486 3.139236 5.379133 5.162513 2.959904 3.017618 2.815474 3.292291 2.464327 3.083877 4.308683 4.253347 4.431433 1.771926 0.000000 3.898528 3.607175 6.010137 4.636814 3.543880 3.940146 4.826618 2.232211 3.510440 2.125855 1.099725 5.178007 5.330452 2.707832 3.762803 5.153513 4.076179 5.014004 4.033259 5.659804 2.497581 2.650121 4.218220 4.081190 0.000000 3.512137 7.205279 4.979696 6.621201 2.938340 4.357002 2.208673 2.837251 5.433416 5.344654 4.322970 1.106205 2.779407 6.765954 7.546498 4.494299 6.717737 4.833997 4.489410 3.100080 2.422489 2.713076 6.356566 5.808071 4.770970 0.000000 3.922055 8.231426 4.533119 7.170038 3.533765 4.776724 2.187607 4.120565 6.064115 6.379218 5.612802 1.105282 2.805780 7.870627 8.511091 4.399306 7.535565 4.852551 5.019459 2.464898 3.875694 4.109619 6.931383 6.278229 6.257596 1.782761 0.000000 2.576728 6.714628 3.777038 5.634006 2.788554 4.254665 2.207278 3.263390 5.202135 5.352086 4.591598 1.104068 3.515210 6.752006 7.188136 3.198848 5.920407 4.491974 4.794381 2.560356 2.754587 3.696051 6.218074 5.229675 5.192373 1.789534 1.787742 0.000000 4.249472 7.762763 4.390562 7.021416 2.878269 2.757883 2.216812 3.694981 4.248881 4.949740 4.710682 3.516314 1.103708 6.365793 7.355489 4.738186 7.510055 2.750723 2.262328 2.488993 4.446753 3.329714 4.586962 4.920765 5.608701 3.833770 3.784046 4.386648 0.000000 4.683344 8.694699 4.938011 7.846001 3.536964 4.083945 2.181890 4.217228 5.598723 6.120426 5.566886 2.722082 1.105410 7.611324 8.547088 5.190806 8.283786 4.080762 3.816505 2.508834 4.584823 3.775320 6.140837 6.138504 6.336934 3.016604 2.529186 3.762773 1.781120 0.000000 4.289362 7.632544 5.241163 7.237451 2.875308 3.427522 2.216086 2.971045 4.746508 4.912228 4.203346 2.859047 1.106580 6.334341 7.453250 5.187486 7.458049 3.889515 2.918897 3.098287 3.500314 2.224932 5.296331 5.498938 4.847666 2.649132 3.255949 3.856861 1.791455 1.781432 0.000000 5.130104 2.674659 6.779389 4.416298 4.971193 4.690076 6.468840 4.143126 3.531232 2.170766 2.625435 7.138931 6.949487 1.105709 2.163831 6.038659 3.786917 5.631690 4.823172 7.078300 4.631022 4.631060 3.759242 3.956348 2.351327 6.926133 8.220698 7.083760 6.908515 8.038003 6.608637 0.000000 5.299861 3.414447 6.386546 4.524946 4.996070 4.175648 6.471059 4.631300 2.833622 2.172601 3.282508 7.472658 6.817188 1.111059 2.141701 5.939756 4.341349 4.922121 4.248939 6.892218 5.403059 5.076221 2.541370 3.319792 3.543736 7.451001 8.485685 7.518212 6.499788 7.919705 6.647496 1.784192 0.000000 5.899050 2.067094 6.997003 3.709920 6.215084 5.703304 7.775089 5.871771 4.199038 3.516819 4.483239 8.537241 8.504101 2.196292 1.101955 6.326042 3.224308 6.328901 6.147806 8.088759 6.298033 6.616100 4.213557 4.029480 4.515949 8.583382 9.596581 8.267562 8.338876 9.581531 8.428790 2.507868 2.458113 0.000000 4.573252 2.127186 5.304500 2.407902 5.011531 4.399749 6.516646 5.083168 2.907294 2.816302 3.978565 7.391581 7.357265 2.214414 1.103718 4.753983 2.536536 4.832705 5.052174 6.649997 5.579413 5.942114 3.025181 2.418091 4.429580 7.637487 8.387640 7.099943 7.144858 8.390588 7.487734 3.103558 2.561423 1.808926 0.000000 2.014932 4.818292 2.090632 2.764818 3.454699 4.001274 4.102246 4.365910 4.048231 4.601781 4.724936 4.395225 5.578577 5.576909 5.253768 1.106713 3.629032 3.920302 5.079143 3.783198 4.279095 5.367815 4.966366 3.290160 5.502719 5.128454 5.083921 3.660094 5.824601 6.187442 6.151072 6.265028 6.312679 6.269642 4.751347 0.000000 4.125949 2.021679 5.646157 2.092252 5.240436 5.697984 6.524907 4.969914 4.824564 4.215869 4.308939 6.628669 7.789230 4.219603 3.394626 4.509736 1.105617 6.253465 6.535957 6.792087 4.690406 6.019108 5.644417 4.253169 4.351872 6.753112 7.626727 5.913751 8.083729 8.662346 7.844536 4.383653 5.236793 4.026569 3.612622 3.910305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7756394 0.3190513 0.2781475</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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 51138 LenC2= 9406 LenP2D= 31008.</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= 210 RedAO= T EigKep= 1.48D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 206 206 MxSgAt= 37 MxSgA2= 37.</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">-806.778980970546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.726993918716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051987051830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.030824371115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303830452399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.919000917884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111823453231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.157214827454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238213909569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201566825761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044351998308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201795655656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228829895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201883353213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087697556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201907728655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024375443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201850547244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057181412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201848716002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001831242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851067446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002351444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851029995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851085831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851087640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851087690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851087743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.201851087716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-807.201851088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.045882765534e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.494253427344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.578113914433e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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">-5.24934761e-01 -1.10893859e+00 4.06511473e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022642999 0.016753885 0.018846298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011019825 0.005169310 0.024111341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020565525 0.012150244 -0.034993628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025842371 0.008878345 -0.029980705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020976300 -0.033155177 -0.022722777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012715947 -0.018040016 -0.010245778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017016100 -0.013639191 0.006169272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018000935 0.003751226 0.004712690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002396560 0.003297286 0.003775660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001272172 -0.001204438 -0.006807876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145757 0.002275763 0.000823292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011015908 0.001457212 0.005805837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018086174 -0.002211340 -0.001942423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003330181 -0.002165276 0.009754011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007882241 -0.022883614 -0.031120212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024447135 0.022731522 0.027494242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014667514 0.007985191 0.033703435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005600731 0.006912506 0.002254081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005019418 -0.005667431 0.003300981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006841535 0.005462397 -0.006260907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005059544 0.003082086 0.005152682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012047035 -0.000793893 -0.001525140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991887 -0.001106737 -0.006876819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005814291 0.007671160 -0.001177188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610327 -0.004482071 0.005732094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002204056 -0.004664658 0.004447520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006433054 0.000980261 -0.000243454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004143341 0.004495873 0.002778796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003784059 -0.002080693 -0.005720609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006577138 0.001455359 -0.000040434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565388 -0.006133577 0.004216965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001422947 -0.003769410 0.004410908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004862727 -0.001568432 -0.008191271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392834 0.000241677 -0.002892135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000499781 0.003983727 -0.004841214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002904948 0.003884890 0.003536270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885160 0.000946038 0.004556192</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034993628</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011880950</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235518321995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589142599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070820603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235588442158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000700441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589661526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001219368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589884591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589938591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589942702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589942712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589942800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235589942800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-807.235589943</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.033164996853e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.529712734012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597011747239e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.814730 -18.794774 -18.771876 -18.753769 -10.030474 -10.012835 -9.967306 -9.962850 -9.911880 -9.907030 -9.905086 -9.901052 -9.897066 -9.895219 -9.893779 -9.886490 -9.880373 -1.012704 -0.992266 -0.940446 -0.921951 -0.770718 -0.738012 -0.705531 -0.676193 -0.664263 -0.616886 -0.610939 -0.574976 -0.567212 -0.535635 -0.525586 -0.493699 -0.476514 -0.455107 -0.438112 -0.432393 -0.426818 -0.410701 -0.406910 -0.401573 -0.391295 -0.387098 -0.374121 -0.367235 -0.363307 -0.358347 -0.356376 -0.347269 -0.343926 -0.337841 -0.332131 -0.324552 -0.311512 -0.303740 -0.301794 -0.292346 -0.279834 -0.277750 -0.266315 -0.263576 -0.245601 -0.240287 -0.215629 -0.206373 -0.057244 -0.040274 -0.014766 0.048444 0.049230 0.076706 0.085119 0.093301 0.102275 0.108386 0.113846 0.119994 0.121115 0.123176 0.132199 0.137192 0.139559 0.145575 0.151860 0.156160 0.162142 0.163329 0.167935 0.177581 0.180731 0.184408 0.188059 0.193863 0.195933 0.200256 0.207404 0.217604 0.222844 0.229277 0.237824 0.240277 0.244780 0.251326 0.255567 0.280081 0.283587 0.287229 0.297823 0.299982 0.307270 0.317167 0.333771 0.339147 0.345985 0.347508 0.353598 0.360673 0.368036 0.380399 0.386906 0.393700 0.398563 0.404769 0.405828 0.422978 0.440879 0.455545 0.458233 0.472464 0.473804 0.496988 0.499445 0.509509 0.512203 0.533369 0.555118 0.567456 0.572054 0.585800 0.594108 0.622999 0.635195 0.652539 0.685382 0.691185 0.718206 0.731309 0.754641 0.772024 0.781086 0.817928 0.843587 0.848582 0.867086 0.877240 0.901046 0.922183 0.929619 0.941469 0.953239 0.973498 0.983914 0.987569 1.006962 1.013813 1.032547 1.049114 1.071127 1.076886 1.097184 1.105152 1.126316 1.127380 1.139369 1.142828 1.163810 1.171072 1.197014 1.210836 1.213295 1.236394 1.241652 1.271926 1.286042 1.320754 1.345919 1.391413 1.457938 1.508072 1.567948 1.639373 1.715752 1.789226 22.358762 22.391199 22.412278 22.512759 22.540422 22.607317 22.625236 22.643715 22.649671 22.668767 22.690155 22.711807 22.754846 41.459688 41.493333 41.512679 41.561855</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.033164996853D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10491.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T09:35:39.000+02:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.230910 -0.185765 -0.224942 -0.212992 0.461709 -0.594320 -0.124857 -0.548900 -0.556265 0.542866 -0.457756 -0.764544 -0.775065 -0.622336 -0.314197 -0.028312 -0.003968 0.284060 0.226604 0.289691 0.237111 0.238182 0.218966 0.230139 0.218865 0.230279 0.219175 0.231654 0.235977 0.223026 0.214130 0.231395 0.214869 0.242952 0.245477 0.202842 0.205160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13242 0.85924 0.94977 0.91441 1.20982 1.00154 1.19838 0.43532 0.16832 0.40332 1.13244 0.85928 0.95765 0.87128 1.21156 1.08602 1.11315 0.41927 0.25480 0.31359 1.13254 0.85917 0.97491 0.86597 1.06692 1.26556 1.04108 0.34654 0.43123 0.26956 1.13254 0.85918 0.97523 0.86629 1.03480 1.15894 1.17981 0.35006 0.37261 0.31842 1.17461 0.81380 0.74791 0.52221 0.85898 0.70955 0.89343 -0.05760 -0.05157 -0.05144 1.17424 0.81416 0.71809 0.67644 0.87236 0.93260 0.87392 0.09952 0.25079 0.13432 1.17432 0.81408 0.72050 0.59971 0.83442 0.90022 0.88208 0.04546 0.09647 0.03936 1.17422 0.81410 0.72234 0.67914 0.88538 0.89913 0.90718 0.12097 0.14947 0.17397 1.17423 0.81411 0.71759 0.68900 0.86749 0.92432 0.89255 0.10873 0.18951 0.17489 1.17443 0.81403 0.75181 0.37836 0.87272 0.80139 0.88723 -0.11502 0.04845 -0.11661 1.17442 0.81404 0.74409 0.58017 0.87570 0.81687 0.89859 0.11934 0.25374 0.14982 1.17424 0.81429 0.72247 0.71012 0.91754 0.92004 0.87029 0.23075 0.23637 0.14567 1.17425 0.81431 0.72307 0.71087 0.90218 0.88604 0.91764 0.20879 0.17224 0.23164 1.17426 0.81416 0.72431 0.69118 0.86824 0.87648 0.93511 0.09948 0.13609 0.24664 1.17445 0.81417 0.74843 0.63341 0.95173 0.89742 0.72462 0.17289 0.11505 0.09143 1.17467 0.81405 0.81894 0.36353 0.80693 0.83283 0.81646 0.13630 0.13143 0.10662 1.17467 0.81417 0.81953 0.33844 0.73278 0.77573 0.94601 0.13185 0.10656 0.12511 0.51013 0.22960 0.51354 0.26429 0.51310 0.23212 0.50979 0.24766 0.50990 0.27383 0.51210 0.27813 0.50805 0.22929 0.51586 0.27287 0.51261 0.27115 0.51070 0.27524 0.51026 0.25325 0.51368 0.24991 0.51011 0.26997 0.51155 0.28279 0.51177 0.25576 0.50825 0.28622 0.51539 0.25420 0.51004 0.24105 0.50631 0.28220 0.50814 0.28235</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.272551 -0.219039 -0.253498 -0.247882 0.440114 -0.546441 -0.106624 -0.525904 -0.552430 0.503199 -0.426780 -0.741777 -0.741027 -0.565955 -0.323602 -0.001760 0.035134 0.260271 0.222169 0.254774 0.242548 0.216267 0.209771 0.262659 0.211261 0.216245 0.214062 0.236485 0.236416 0.219915 0.205661 0.232474 0.205531 0.230407 0.248904 0.211489 0.209514</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">3.47057739e-01 -1.38232042e+00 4.34604670e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8821 -3.5135 1.1047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7872</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2252 -107.5148 -100.5368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1033 -4.6871 8.1146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8670 -6.4225 0.5555 1.1033 -4.6871 8.1146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.2476 -0.0991 8.3756 28.1552 -10.5008 -5.8622 28.8151 -3.2048 23.9254 3.7899</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3590.8419 -1285.1040 -679.3305 40.6328 -9.3872 75.7823 25.6430 63.3287 0.6849 -835.6565 -730.8199 -327.6327 43.4989 1.0747 50.2172</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">-807.2355899</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.614E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.702E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3619865,-4.7749875,0.413001,0.8202877,-3.4847114,6.0329735</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3470577 -1.3823204 0.4346047</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="-0.83393041"
                        y3="1.07378827"
                        z3="0.53430344">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000210514 0.000097243 0.000042459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023812 -0.000105900 -0.000219947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005806 0.000022464 -0.000064344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041403 0.000031173 -0.000031509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000238740 -0.000136952 -0.000018791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028546 0.000030133 -0.000098543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024750 0.000043597 0.000028394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035586 -0.000027132 0.000046640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019386 0.000071131 -0.000041840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000063137 -0.000022747 0.000080006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009530 -0.000007150 -0.000037198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007538 -0.000002873 -0.000033741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027510 -0.000005233 -0.000012008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028779 -0.000022857 0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042406 0.000127387 0.000261025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003631 0.000024772 0.000063186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030792 -0.000034987 0.000079950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000329 -0.000016145 0.000021572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000045201 -0.000007662 0.000009120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008883 0.000007951 0.000011606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011397 0.000006083 0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019879 0.000006098 -0.000000318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002018 -0.000004777 0.000017094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013797 -0.000031738 0.000015147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001872 0.000005230 -0.000000293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017506 0.000007520 -0.000007313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018867 -0.000013568 -0.000024106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002084 -0.000007612 -0.000011420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001063 -0.000004419 0.000023762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000047540 0.000006448 -0.000015815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001893 0.000002450 0.000007515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021007 0.000015894 0.000009245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000029596 0.000016948 0.000002113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005466 -0.000013065 -0.000019431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000015322 -0.000038695 -0.000041756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000021755 -0.000031710 -0.000015739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000009363 0.000012699 -0.000028448</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.54484384"
                        y3="-0.06957551"
                        z3="0.78713829"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.48875405"
                        y3="2.49739356"
                        z3="-1.23051979"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.33700549"
                        y3="1.8221497"
                        z3="0.08319962"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.58643332"
                        y3="-0.1750844"
                        z3="0.0541961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12910247"
                        y3="-0.52622009"
                        z3="-1.38210705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.118308"
                        y3="0.11680401"
                        z3="0.16380778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0777807"
                        y3="-1.24468813"
                        z3="1.0447303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40810377"
                        y3="-0.60427177"
                        z3="-1.4995507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0325188"
                        y3="-1.42204666"
                        z3="-0.37896521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.336104"
                        y3="-1.71378898"
                        z3="0.7536146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54993368"
                        y3="0.46678806"
                        z3="1.60857742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98432296"
                        y3="-1.04330589"
                        z3="-0.38970532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.47527811"
                        y3="-1.86646074"
                        z3="-0.55578673"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4879507"
                        y3="-0.70052999"
                        z3="-0.56884952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.84484058"
                        y3="2.25085946"
                        z3="-0.18709731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.90447118"
                        y3="1.14524975"
                        z3="0.96450501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.53695007"
                        y3="0.20344874"
                        z3="-2.10159393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.55559601"
                        y3="-1.51891929"
                        z3="-1.62103552"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.30296622"
                        y3="1.00093855"
                        z3="-0.47705031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.11829863"
                        y3="-0.82578739"
                        z3="2.06805102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.77398661"
                        y3="-2.10805536"
                        z3="1.03764681"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.67414303"
                        y3="-1.04716095"
                        z3="-2.48125097"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84238712"
                        y3="0.41612677"
                        z3="-1.49626112"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.82007381"
                        y3="-2.30993857"
                        z3="1.54087241"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.49693189"
                        y3="-0.41556659"
                        z3="2.27365676"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.59615584"
                        y3="0.82321329"
                        z3="1.61383364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.91618206"
                        y3="1.2609816"
                        z3="2.04052808"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.7939278"
                        y3="-1.2322716"
                        z3="-1.46031908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05395067"
                        y3="-0.78535017"
                        z3="-0.28346177"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.81682949"
                        y3="-1.98631344"
                        z3="0.16455284"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.76545"
                        y3="-2.57029743"
                        z3="0.24608973"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.59975862"
                        y3="-2.40025216"
                        z3="-1.52223539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.51240126"
                        y3="-1.06722901"
                        z3="-0.74302499"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.22897922"
                        y3="0.0737307"
                        z3="-1.31157863"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.16950088"
                        y3="2.96420984"
                        z3="0.32266849"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.9952134"
                        y3="1.42753182"
                        z3="2.02962098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000166372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Sep-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20O4)]</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="-0.83393"
                        y3="1.07379"
                        z3="0.5343"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.54484"
                        y3="-0.06958"
                        z3="0.78714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.48875"
                        y3="2.49739"
                        z3="-1.23052"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.3370"
                        y3="1.82215"
                        z3="0.0832"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.58643"
                        y3="-0.17508"
                        z3="0.0542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1291"
                        y3="-0.52622"
                        z3="-1.38211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.11831"
                        y3="0.1168"
                        z3="0.16381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07778"
                        y3="-1.24469"
                        z3="1.04473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4081"
                        y3="-0.60427"
                        z3="-1.49955"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.03252"
                        y3="-1.42205"
                        z3="-0.37897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3361"
                        y3="-1.71379"
                        z3="0.75362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54993"
                        y3="0.46679"
                        z3="1.60858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98432"
                        y3="-1.04331"
                        z3="-0.38971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.47528"
                        y3="-1.86646"
                        z3="-0.55579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.48795"
                        y3="-0.70053"
                        z3="-0.56885"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.84484"
                        y3="2.25086"
                        z3="-0.1871"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.90447"
                        y3="1.14525"
                        z3="0.96451"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.53695"
                        y3="0.20345"
                        z3="-2.10159"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5556"
                        y3="-1.51892"
                        z3="-1.62104"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.30297"
                        y3="1.00094"
                        z3="-0.47705"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1183"
                        y3="-0.82579"
                        z3="2.06805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.77399"
                        y3="-2.10806"
                        z3="1.03765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.67414"
                        y3="-1.04716"
                        z3="-2.48125"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84239"
                        y3="0.41613"
                        z3="-1.49626"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.82007"
                        y3="-2.30994"
                        z3="1.54087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.49693"
                        y3="-0.41557"
                        z3="2.27366"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.59616"
                        y3="0.82321"
                        z3="1.61383"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.91618"
                        y3="1.26098"
                        z3="2.04053"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.79393"
                        y3="-1.23227"
                        z3="-1.46032"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.05395"
                        y3="-0.78535"
                        z3="-0.28346"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.81683"
                        y3="-1.98631"
                        z3="0.16455"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.76545"
                        y3="-2.5703"
                        z3="0.24609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.59976"
                        y3="-2.40025"
                        z3="-1.52224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5124"
                        y3="-1.06723"
                        z3="-0.74303"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.22898"
                        y3="0.07373"
                        z3="-1.31158"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1695"
                        y3="2.96421"
                        z3="0.32267"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.99521"
                        y3="1.42753"
                        z3="2.02962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-670.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=000166372-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">000166372</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000272 0.000063 0.024250 0.008746</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">-4.849603e-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">1322.1488785071</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-0.83393"
                                 y3="1.073788"
                                 z3="0.534303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.544844"
                                 y3="-0.069576"
                                 z3="0.787138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.488754"
                                 y3="2.497394"
                                 z3="-1.23052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.337005"
                                 y3="1.82215"
                                 z3="0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.586433"
                                 y3="-0.175084"
                                 z3="0.054196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.129102"
                                 y3="-0.52622"
                                 z3="-1.382107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.118308"
                                 y3="0.116804"
                                 z3="0.163808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.077781"
                                 y3="-1.244688"
                                 z3="1.04473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.408104"
                                 y3="-0.604272"
                                 z3="-1.499551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.032519"
                                 y3="-1.422047"
                                 z3="-0.378965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.336104"
                                 y3="-1.713789"
                                 z3="0.753615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.549934"
                                 y3="0.466788"
                                 z3="1.608577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.984323"
                                 y3="-1.043306"
                                 z3="-0.389705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.475278"
                                 y3="-1.866461"
                                 z3="-0.555787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.487951"
                                 y3="-0.70053"
                                 z3="-0.56885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.844841"
                                 y3="2.250859"
                                 z3="-0.187097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.904471"
                                 y3="1.14525"
                                 z3="0.964505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.53695"
                                 y3="0.203449"
                                 z3="-2.101594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.555596"
                                 y3="-1.518919"
                                 z3="-1.621036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.302966"
                                 y3="1.000939"
                                 z3="-0.47705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.118299"
                                 y3="-0.825787"
                                 z3="2.068051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.773987"
                                 y3="-2.108055"
                                 z3="1.037647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.674143"
                                 y3="-1.047161"
                                 z3="-2.481251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.842387"
                                 y3="0.416127"
                                 z3="-1.496261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.820074"
                                 y3="-2.309939"
                                 z3="1.540872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.496932"
                                 y3="-0.415567"
                                 z3="2.273657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.596156"
                                 y3="0.823213"
                                 z3="1.613834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.916182"
                                 y3="1.260982"
                                 z3="2.040528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.793928"
                                 y3="-1.232272"
                                 z3="-1.460319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.053951"
                                 y3="-0.78535"
                                 z3="-0.283462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.816829"
                                 y3="-1.986313"
                                 z3="0.164553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.76545"
                                 y3="-2.570297"
                                 z3="0.24609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.599759"
                                 y3="-2.400252"
                                 z3="-1.522235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.512401"
                                 y3="-1.067229"
                                 z3="-0.743025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.228979"
                                 y3="0.073731"
                                 z3="-1.311579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.169501"
                                 y3="2.96421"
                                 z3="0.322668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.995213"
                                 y3="1.427532"
                                 z3="2.029621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.532645 0.000000 2.360095 5.999782 0.000000 3.289129 2.352240 4.101006 0.000000 1.535072 5.184432 2.966846 4.402630 0.000000 2.513917 5.172999 3.048700 4.435748 1.547713 0.000000 2.504290 6.694839 3.204186 5.716218 1.563283 2.600053 0.000000 2.386489 4.776600 4.398732 4.689435 1.544000 2.531475 2.606422 0.000000 2.914635 3.918416 3.645652 3.480414 2.564471 1.543660 3.965135 3.015187 0.000000 3.247596 3.082329 4.737508 3.527052 2.932824 2.545860 4.460048 2.551809 1.521303 0.000000 3.031116 3.605631 5.000096 4.117757 2.559873 2.849291 3.953720 1.517852 2.512562 1.361192 0.000000 2.983151 7.162285 4.053677 6.230556 2.585234 3.973749 1.547949 3.059185 5.145259 5.340121 4.537308 0.000000 3.906514 7.682543 4.412640 6.956556 2.588578 3.066680 1.549908 3.247483 4.551695 5.031129 4.519161 2.542087 0.000000 4.558971 2.485199 5.933974 3.746101 4.441884 3.933269 5.978241 3.946199 2.599427 1.519975 2.512749 6.814081 6.513955 0.000000 4.800396 1.496677 5.952488 2.848466 5.139421 4.691370 6.696826 4.872952 3.218839 2.566279 3.565073 7.458931 7.482277 1.544368 0.000000 1.380592 5.059930 1.250654 3.221955 2.548211 3.036613 3.137830 3.713557 3.382925 4.129350 4.242405 3.704711 4.555098 5.302023 5.256379 0.000000 3.763751 1.384680 5.093805 1.247762 4.768665 4.956825 6.162198 4.645059 3.919725 3.449656 3.849037 6.521847 7.353852 3.400867 2.469520 4.075034 0.000000 2.863508 5.851833 2.454236 4.732974 2.189330 1.102914 2.764100 3.493893 2.190457 3.494547 3.916165 4.229281 3.236448 4.772004 5.330677 2.887248 5.478519 0.000000 3.447958 5.823606 4.035807 5.405507 2.147847 1.106542 2.881549 2.722098 2.169667 2.872362 3.042280 4.283785 2.764254 4.183717 5.216725 4.095434 5.803018 1.788249 0.000000 2.669135 7.045330 2.469506 5.726914 2.147496 2.806604 1.107471 3.508576 4.170642 4.967586 4.703947 2.167060 2.156575 6.451069 7.001427 2.772860 6.374259 2.528625 3.272872 0.000000 2.457974 4.894639 4.696950 4.784384 2.167528 3.463156 2.917988 1.106483 3.886741 3.312013 2.152110 2.791902 3.781795 4.569609 5.309094 3.824424 4.613619 4.315152 3.779024 3.819324 0.000000 3.355769 5.701589 5.141605 5.766952 2.176862 2.961974 2.742406 1.109124 3.668822 3.217743 2.165318 3.179586 2.838417 4.544629 5.678904 4.622060 5.698887 3.905646 2.731917 3.781260 1.770839 0.000000 3.983249 4.458583 4.336626 4.192191 3.507023 2.175130 4.768001 3.942182 1.109352 2.165313 3.320094 6.071372 5.106455 2.760933 3.419787 4.295043 4.653414 2.568481 2.436034 4.901931 4.894691 4.416048 0.000000 2.713991 3.571147 3.136321 2.589494 2.941533 2.188108 4.304942 3.591934 1.108976 2.159487 3.139237 5.379133 5.162513 2.959904 3.017619 2.815473 3.292291 2.464326 3.083877 4.308683 4.253347 4.431433 1.771926 0.000000 3.898528 3.607175 6.010137 4.636814 3.543880 3.940146 4.826618 2.232212 3.510440 2.125855 1.099725 5.178008 5.330452 2.707832 3.762804 5.153513 4.076180 5.014004 4.033260 5.659804 2.497582 2.650122 4.218220 4.081190 0.000000 3.512138 7.205280 4.979696 6.621201 2.938341 4.357003 2.208673 2.837251 5.433416 5.344655 4.322970 1.106206 2.779407 6.765954 7.546499 4.494299 6.717737 4.833997 4.489410 3.100081 2.422488 2.713075 6.356566 5.808071 4.770971 0.000000 3.922056 8.231426 4.533120 7.170037 3.533766 4.776724 2.187607 4.120565 6.064116 6.379218 5.612802 1.105281 2.805780 7.870628 8.511092 4.399306 7.535565 4.852551 5.019459 2.464898 3.875694 4.109618 6.931383 6.278229 6.257596 1.782761 0.000000 2.576728 6.714628 3.777039 5.634005 2.788554 4.254665 2.207278 3.263390 5.202135 5.352087 4.591598 1.104069 3.515210 6.752007 7.188136 3.198847 5.920407 4.491974 4.794382 2.560356 2.754586 3.696051 6.218074 5.229675 5.192373 1.789535 1.787742 0.000000 4.249473 7.762764 4.390563 7.021416 2.878270 2.757884 2.216812 3.694980 4.248882 4.949741 4.710682 3.516313 1.103709 6.365793 7.355490 4.738186 7.510055 2.750723 2.262328 2.488994 4.446753 3.329713 4.586963 4.920765 5.608701 3.833770 3.784046 4.386648 0.000000 4.683344 8.694699 4.938011 7.846001 3.536965 4.083945 2.181890 4.217228 5.598724 6.120427 5.566886 2.722082 1.105411 7.611324 8.547089 5.190805 8.283786 4.080763 3.816506 2.508835 4.584823 3.775320 6.140837 6.138504 6.336934 3.016605 2.529186 3.762773 1.781120 0.000000 4.289361 7.632544 5.241163 7.237450 2.875308 3.427522 2.216085 2.971044 4.746508 4.912228 4.203346 2.859046 1.106580 6.334340 7.453250 5.187485 7.458048 3.889515 2.918897 3.098287 3.500313 2.224931 5.296330 5.498938 4.847665 2.649131 3.255949 3.856860 1.791455 1.781432 0.000000 5.130103 2.674658 6.779389 4.416298 4.971192 4.690076 6.468840 4.143126 3.531232 2.170765 2.625435 7.138931 6.949487 1.105709 2.163831 6.038659 3.786916 5.631690 4.823173 7.078300 4.631022 4.631060 3.759242 3.956348 2.351326 6.926133 8.220698 7.083760 6.908515 8.038003 6.608637 0.000000 5.299861 3.414446 6.386546 4.524946 4.996070 4.175648 6.471059 4.631300 2.833621 2.172600 3.282508 7.472659 6.817189 1.111058 2.141701 5.939756 4.341349 4.922121 4.248939 6.892218 5.403059 5.076222 2.541370 3.319792 3.543735 7.451001 8.485685 7.518213 6.499788 7.919706 6.647496 1.784192 0.000000 5.899049 2.067094 6.997003 3.709920 6.215083 5.703304 7.775088 5.871771 4.199037 3.516819 4.483239 8.537241 8.504101 2.196292 1.101954 6.326042 3.224308 6.328900 6.147806 8.088759 6.298033 6.616100 4.213556 4.029480 4.515949 8.583382 9.596581 8.267562 8.338876 9.581531 8.428789 2.507868 2.458113 0.000000 4.573251 2.127186 5.304500 2.407903 5.011531 4.399748 6.516646 5.083169 2.907294 2.816302 3.978565 7.391581 7.357265 2.214415 1.103718 4.753983 2.536536 4.832704 5.052173 6.649997 5.579414 5.942114 3.025181 2.418091 4.429580 7.637487 8.387640 7.099943 7.144858 8.390588 7.487734 3.103559 2.561423 1.808927 0.000000 2.014932 4.818293 2.090631 2.764818 3.454698 4.001274 4.102246 4.365910 4.048231 4.601781 4.724937 4.395225 5.578577 5.576910 5.253768 1.106713 3.629032 3.920302 5.079143 3.783198 4.279095 5.367815 4.966366 3.290159 5.502720 5.128455 5.083921 3.660094 5.824601 6.187443 6.151071 6.265027 6.312679 6.269642 4.751347 0.000000 4.125948 2.021680 5.646157 2.092251 5.240435 5.697983 6.524907 4.969914 4.824564 4.215869 4.308938 6.628669 7.789230 4.219604 3.394627 4.509736 1.105617 6.253464 6.535957 6.792087 4.690406 6.019108 5.644416 4.253169 4.351873 6.753111 7.626727 5.913751 8.083729 8.662346 7.844535 4.383653 5.236792 4.026569 3.612622 3.910305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H20O4</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="0.797348"
                                 y3="1.050037"
                                 z3="-0.474367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.630101"
                                 y3="0.168829"
                                 z3="-0.881842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.484411"
                                 y3="2.352564"
                                 z3="1.369926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.337798"
                                 y3="1.955232"
                                 z3="-0.062238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.466867"
                                 y3="-0.259941"
                                 z3="-0.036021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.95395"
                                 y3="-0.649632"
                                 z3="1.371272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.014878"
                                 y3="-0.05047"
                                 z3="-0.096329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.925388"
                                 y3="-1.252893"
                                 z3="-1.087108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.587733"
                                 y3="-0.645886"
                                 z3="1.449299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.227453"
                                 y3="-1.375209"
                                 z3="0.27746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.519349"
                                 y3="-1.65404"
                                 z3="-0.851117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.502293"
                                 y3="0.339911"
                                 z3="-1.512725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.800727"
                                 y3="-1.281679"
                                 z3="0.422112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.696699"
                                 y3="-1.744901"
                                 z3="0.399802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.643196"
                                 y3="-0.525369"
                                 z3="0.444039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.854902"
                                 y3="2.190566"
                                 z3="0.301464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.919028"
                                 y3="1.352305"
                                 z3="-0.987203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.382952"
                                 y3="0.022314"
                                 z3="2.133416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.318476"
                                 y3="-1.674703"
                                 z3="1.573226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.231693"
                                 y3="0.791734"
                                 z3="0.589365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.015394"
                                 y3="-0.790832"
                                 z3="-2.088459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.57226"
                                 y3="-2.153678"
                                 z3="-1.104375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.903096"
                                 y3="-1.117224"
                                 z3="2.40274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.964565"
                                 y3="0.396532"
                                 z3="1.48378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.015186"
                                 y3="-2.18543"
                                 z3="-1.676445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.417611"
                                 y3="-0.506861"
                                 z3="-2.219476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.566449"
                                 y3="0.636467"
                                 z3="-1.477043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.924864"
                                 y3="1.187503"
                                 z3="-1.92154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.57265"
                                 y3="-1.508087"
                                 z3="1.477997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.885388"
                                 y3="-1.080062"
                                 z3="0.352873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.595551"
                                 y3="-2.18751"
                                 z3="-0.179463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.004692"
                                 y3="-2.393989"
                                 z3="-0.440685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.875415"
                                 y3="-2.314213"
                                 z3="1.337029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.690539"
                                 y3="-0.841088"
                                 z3="0.577067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.360919"
                                 y3="0.198413"
                                 z3="1.228036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.233486"
                                 y3="2.963421"
                                 z3="-0.189811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.966533"
                                 y3="1.687432"
                                 z3="-2.039734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7756394 0.3190513 0.2781475</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= 10153 NPrTT= 51138 LenC2= 9406 LenP2D= 31008.</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= 210 RedAO= T EigKep= 1.48D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37.</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">-806.837769141034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.746448237409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091320903625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.042425971666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295977734258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.022697110350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019728861316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.186171395674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163474285324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.234841508361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048670112687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235200220039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358711678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235337425150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137205111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235348665110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011239959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235604539786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255874676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235601347079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003192706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605301842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003954762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605277608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605367172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605376952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605377101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605377125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.235605377150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-807.235605377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.033164459181e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.529712626617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597011696815e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   939524096 MDV=   693937211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937211 LenY=   693892670</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=  22155 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523512 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=250140754.</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= 22155 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 1.78D+02 5.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 7.08D+01 2.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 1.82D-01 3.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 6.54D-05 8.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 7.72D-09 7.20D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 7.08D-13 7.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 3.16D-16 1.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 114 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 145.80 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">161.931 4.227 140.628 -4.954 2.011 134.849</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">238.643 15.370 247.273 0.398 29.387 270.868</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">PT2894.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-10T09:48:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.81474 -18.79476 -18.77188 -18.75376 -10.03048 -10.01283 -9.96731 -9.96285 -9.91188 -9.90703 -9.90508 -9.90106 -9.89707 -9.89522 -9.89379 -9.88649 -9.88037 -1.01271 -0.99226 -0.94045 -0.92195 -0.77072 -0.73801 -0.70553 -0.67620 -0.66426 -0.61688 -0.61094 -0.57498 -0.56721 -0.53564 -0.52559 -0.49370 -0.47651 -0.45511 -0.43812 -0.43240 -0.42682 -0.41070 -0.40691 -0.40158 -0.39130 -0.38710 -0.37412 -0.36723 -0.36331 -0.35835 -0.35638 -0.34727 -0.34393 -0.33784 -0.33213 -0.32455 -0.31151 -0.30374 -0.30180 -0.29235 -0.27983 -0.27775 -0.26631 -0.26358 -0.24559 -0.24029 -0.21562 -0.20637</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.05725 -0.04027 -0.01477 0.04845 0.04923 0.07671 0.08512 0.09330 0.10227 0.10839 0.11385 0.11999 0.12112 0.12318 0.13220 0.13719 0.13956 0.14557 0.15187 0.15616 0.16214 0.16333 0.16794 0.17758 0.18073 0.18441 0.18806 0.19387 0.19593 0.20025 0.20740 0.21760 0.22284 0.22928 0.23782 0.24028 0.24478 0.25132 0.25557 0.28009 0.28359 0.28723 0.29782 0.29998 0.30727 0.31717 0.33377 0.33915 0.34599 0.34751 0.35360 0.36067 0.36804 0.38039 0.38692 0.39370 0.39856 0.40477 0.40581 0.42297 0.44089 0.45555 0.45823 0.47246 0.47380 0.49699 0.49945 0.50950 0.51221 0.53339 0.55510 0.56749 0.57205 0.58580 0.59410 0.62300 0.63519 0.65255 0.68535 0.69118 0.71820 0.73131 0.75463 0.77202 0.78109 0.81793 0.84358 0.84858 0.86708 0.87723 0.90104 0.92219 0.92963 0.94147 0.95324 0.97349 0.98391 0.98756 1.00696 1.01382 1.03255 1.04912 1.07113 1.07689 1.09719 1.10515 1.12632 1.12737 1.13937 1.14283 1.16381 1.17107 1.19701 1.21082 1.21329 1.23639 1.24165 1.27193 1.28604 1.32076 1.34592 1.39142 1.45794 1.50807 1.56794 1.63937 1.71575 1.78922 22.35876 22.39120 22.41228 22.51276 22.54042 22.60731 22.62523 22.64371 22.64967 22.66876 22.69015 22.71180 22.75484 41.45969 41.49333 41.51268 41.56186</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.272470 -0.219045 -0.253511 -0.247886 0.439867 -0.546539 -0.106608 -0.525856 -0.552342 0.503277 -0.426834 -0.741761 -0.740939 -0.566123 -0.323479 -0.001739 0.035112 0.260332 0.222180 0.254760 0.242562 0.216279 0.209766 0.262621 0.211306 0.216236 0.214054 0.236487 0.236393 0.219901 0.205629 0.232514 0.205551 0.230402 0.248868 0.211492 0.209543</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.272470 -0.219045 -0.253511 -0.247886 0.439867 -0.064027 0.148152 -0.067015 -0.079954 0.503277 -0.215528 -0.074984 -0.079015 -0.128058 0.155791 0.209753 0.244654</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.11908548e-01 -1.33938757e+00 -5.06841714e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61930696e+02 4.22727272e+00 1.40627896e+02 -4.95379833e+00 2.01092456e+00 1.34848949e+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">-6.9713 -0.0006 -0.0005 0.0004 3.5540 15.8850 42.5174 53.2826 65.8563</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">42.4797 53.2590 65.8420 75.2645 83.6011 100.0607 137.9151 162.7549 170.6627 198.8419 215.7179 221.8925 239.5095 249.8697 266.0661 288.4741 299.2930 323.5611 337.4089 362.3359 384.3956 417.4502 435.4424 459.5127 481.7179 540.8312 563.8365 626.2527 660.4210 707.4106 743.0845 754.3253 768.3350 802.0313 820.0006 879.3844 913.0893 921.6687 939.7030 943.6109 952.0360 953.9357 959.5751 961.7039 983.5727 1012.5703 1045.6606 1057.0747 1084.8873 1089.2077 1097.7672 1109.8572 1140.3269 1154.4814 1165.7618 1186.2771 1204.4948 1214.7493 1238.2990 1242.0658 1254.1419 1308.8698 1322.1837 1333.0344 1341.3177 1345.9613 1348.7618 1351.4733 1356.4388 1363.4433 1379.4869 1385.9817 1397.9765 1440.9927 1448.2919 1458.3514 1460.8958 1467.6763 1471.7387 1475.5390 1486.9241 1492.4228 1603.6847 1621.6299 1692.7245 2961.5285 2965.6705 2975.3810 2977.3922 2980.8393 2996.4752 3004.6660 3014.4497 3029.9839 3030.2529 3039.5329 3046.3605 3048.8425 3064.8809 3072.5331 3078.5890 3084.5037 3087.7761 3097.1908 3106.2386</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">5.0786 6.0198 5.6860 3.0866 9.4442 4.8321 4.1740 3.7078 3.4868 2.8850 1.8265 1.4030 2.2370 1.3223 2.9782 3.0182 2.7322 2.3016 2.5417 2.2025 2.4069 2.9179 2.7705 3.4526 2.6572 3.1892 3.1928 2.9547 3.4483 5.6673 3.7928 4.7618 3.2870 1.5695 1.6555 2.5030 2.2816 1.2532 1.9465 1.8842 1.7338 1.5993 1.6698 1.6480 2.2942 2.4341 1.9152 2.2475 2.1626 5.6803 6.4527 2.2357 2.3436 1.4082 1.8185 1.7431 1.4317 1.5147 1.3211 1.2406 1.6230 1.3318 1.3872 1.3523 1.3075 1.5967 1.1852 1.3213 1.2363 1.5763 1.2086 1.6368 1.2044 1.0882 1.1025 1.0874 1.0971 1.0850 1.0482 1.0515 1.0483 1.0530 8.3228 7.6473 6.9584 1.0631 1.0608 1.0598 1.0364 1.0398 1.0762 1.0831 1.0861 1.0904 1.0677 1.0906 1.0913 1.0913 1.0989 1.0980 1.0989 1.0995 1.0987 1.0909 1.1088</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0054 0.0101 0.0145 0.0103 0.0389 0.0285 0.0468 0.0579 0.0598 0.0672 0.0501 0.0407 0.0756 0.0486 0.1242 0.1480 0.1442 0.1420 0.1705 0.1704 0.2095 0.2996 0.3095 0.4295 0.3633 0.5496 0.5980 0.6828 0.8861 1.6710 1.2339 1.5964 1.1433 0.5948 0.6559 1.1404 1.1208 0.6272 1.0127 0.9885 0.9259 0.8575 0.9059 0.8980 1.3077 1.4704 1.2338 1.4797 1.4997 3.9704 4.5815 1.6226 1.7956 1.1058 1.4561 1.4453 1.2238 1.3169 1.1935 1.1277 1.5041 1.3443 1.4288 1.4158 1.3860 1.7043 1.2703 1.4219 1.3402 1.7265 1.3551 1.8525 1.3868 1.3314 1.3625 1.3625 1.3795 1.3770 1.3377 1.3489 1.3656 1.3819 12.6113 11.8485 11.7472 5.4936 5.4971 5.5276 5.4132 5.4432 5.6932 5.7613 5.8146 5.8984 5.7767 5.9365 5.9670 5.9769 6.0819 6.1074 6.1363 6.1631 6.1721 6.1653 6.3033</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0757 0.1006 0.1925 0.6371 1.9075 3.4853 1.2850 1.9484 0.9894 6.0188 8.0146 4.6520 2.5777 3.5993 1.9278 17.1387 12.0728 0.8049 9.8856 5.8211 7.5055 2.0330 8.9284 6.1875 10.8194 7.8025 10.3344 1.7088 4.2692 4.7089 1.8197 4.7661 8.0347 1.2239 26.6282 5.7687 2.4149 6.2209 0.5323 2.3162 3.5415 1.8780 1.8543 3.6940 16.9357 28.8576 4.1072 22.3633 43.5208 53.7259 318.7552 41.1020 5.2986 3.9140 7.2543 2.4194 1.3401 6.0577 6.2117 17.8285 1.9952 6.3542 3.2569 1.0065 0.2860 3.0211 13.1557 4.0127 4.8665 2.3489 23.4646 3.5671 23.7786 8.4168 12.7548 17.4806 30.0348 1.7414 1.1292 3.3569 8.8459 20.2843 278.7633 183.3504 1.1989 14.5342 55.9676 12.1549 23.9880 45.3644 13.7527 1.2873 33.4943 12.7551 35.1411 39.5537 36.0778 33.5851 2.1083 70.1964 24.8641 22.0795 33.1366 27.8951 22.5057</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a25"
                        x3="0.820074"
                        y3="-2.309939"
                        z3="1.540872"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.496932"
                        y3="-0.415567"
                        z3="2.273657"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.596156"
                        y3="0.823213"
                        z3="1.613834"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.916182"
                        y3="1.260982"
                        z3="2.040528"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.793928"
                        y3="-1.232272"
                        z3="-1.460319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.053951"
                        y3="-0.78535"
                        z3="-0.283462"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.816829"
                        y3="-1.986313"
                        z3="0.164553"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.76545"
                        y3="-2.570297"
                        z3="0.24609"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.599759"
                        y3="-2.400252"
                        z3="-1.522235"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.512401"
                        y3="-1.067229"
                        z3="-0.743025"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.228979"
                        y3="0.073731"
                        z3="-1.311579"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.169501"
                        y3="2.96421"
                        z3="0.322668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.995213"
                        y3="1.427532"
                        z3="2.029621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,9,14,8,6,15,17,16,7,10,5,4,3,2,1/E:(1,2)/CRV:3.3,9.3,10.3,12.3,14.1,15.1/rA:37OOO1O1CCCCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s5;s6;s9;s8s10;s7;s7;s10;s2s14;s1s3;s2s4;s6;s6;s7;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
