<?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">000086918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.3175"
                        y3="-0.0063"
                        z3="0.0179"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5913"
                        y3="-1.9335"
                        z3="-0.0264"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.2153"
                        y3="-0.0224"
                        z3="-0.0394"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.9731"
                        y3="1.8832"
                        z3="0.0032"/>
                  <atom elementType="C" id="a5" x3="3.5862" y3="0.3661" z3="0.0902"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.9420"
                        y3="-0.3448"
                        z3="0.0513"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3946"
                        y3="-0.5916"
                        z3="0.0216"/>
                  <atom elementType="C" id="a8" x3="6.1333" y3="0.6157" z3="0.0455"/>
                  <atom elementType="C" id="a9" x3="1.0705" y3="0.1707" z3="0.0403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.4559"
                        y3="-0.1441"
                        z3="-0.0669"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1223"
                        y3="-0.7746"
                        z3="0.0140"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.6420"
                        y3="0.8061"
                        z3="-0.1117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4825"
                        y3="-0.7177"
                        z3="-0.0041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6071"
                        y3="0.2451"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8641"
                        y3="-0.2152"
                        z3="-0.0194"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.0515"
                        y3="0.6633"
                        z3="-0.0175"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5218"
                        y3="0.9632"
                        z3="1.0082"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5287"
                        y3="1.0700"
                        z3="-0.7495"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.9850"
                        y3="-0.9752"
                        z3="-0.8457"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.0208"
                        y3="-1.0174"
                        z3="0.9143"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4356"
                        y3="-1.2845"
                        z3="0.8706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4596"
                        y3="-1.1944"
                        z3="-0.8922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.1255"
                        y3="1.2161"
                        z3="0.9630"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.0372"
                        y3="1.3110"
                        z3="-0.7972"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0093"
                        y3="0.8049"
                        z3="0.9336"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0135"
                        y3="0.8535"
                        z3="-0.8166"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.5687"
                        y3="-0.8228"
                        z3="0.7865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.4568"
                        y3="-0.7598"
                        z3="-0.9740"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0901"
                        y3="-1.3938"
                        z3="-0.8902"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1042"
                        y3="-1.4264"
                        z3="0.8955"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.5757"
                        y3="1.4761"
                        z3="-0.9749"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.5767"
                        y3="0.2421"
                        z3="-0.1904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.6891"
                        y3="1.4173"
                        z3="0.7953"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3820"
                        y3="1.3057"
                        z3="0.0214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0683"
                        y3="-1.2821"
                        z3="-0.0394"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.9942"
                        y3="0.5740"
                        z3="-0.0372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7501.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=000086918.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">000086918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 13 13 16 36 16 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 14 15 34 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4208 1.3652 1.2209 1.351 0.981 1.2226 1.5314 1.5303 1.097 1.0972 1.5303 1.0972 1.097 1.528 1.0966 1.0966 1.5294 1.0965 1.0967 1.5222 1.0972 1.0972 1.5204 1.0962 1.0963 1.0964 1.0965 1.0947 1.0945 1.0947 1.4805 1.3388 1.0844 1.4771 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 1 9 9 29 10 10 10 31 31 32 1 1 2 13 13 15 14 14 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">13 36 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 34 34 16 35 35 4 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">115.8496 112.0473 113.4368 109.0209 108.9519 109.417 109.0489 106.7479 113.4501 108.7951 109.1625 109.0876 109.3842 106.7419 111.2235 109.3664 109.5849 109.7642 109.6209 107.1925 111.2025 109.5705 109.4278 109.856 109.5271 107.1679 111.6553 110.283 110.2395 109.2264 109.407 105.8577 111.4878 109.8372 109.9081 109.2444 109.0236 107.2382 108.8634 109.4122 109.4586 109.9968 110.0197 109.0758 111.0067 110.2601 110.9817 108.0834 108.3124 108.0911 126.5322 108.0161 125.4516 119.3123 118.584 122.1037 123.3859 120.9564 115.6576 124.1917 112.9933 122.8149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">13 13 13 11 11 36 36 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 2 2 13 13 34 34 14 14 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 11 11 13 13 16 16 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">9 29 30 2 14 4 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">179.9977 59.762 -59.7108 0.0036 -179.8979 0.027 179.9594 176.9613 55.3495 -60.7801 -60.8505 177.5378 61.4082 55.295 -66.3167 177.5537 -179.0483 59.5515 -57.6814 58.9838 -62.4164 -179.6494 -57.4363 -178.8365 63.9305 -177.0558 61.3052 -55.9253 -55.6076 -177.2467 65.5229 60.8087 -60.8303 -178.0608 -178.3145 -56.6819 59.8535 -57.1469 64.4856 -178.979 60.3397 -178.0278 -61.4924 178.4384 -60.3245 57.4318 -60.0891 61.1479 178.9042 57.3661 178.6032 -63.6405 -179.3567 -59.4829 60.6989 58.4019 178.2758 -61.5424 -57.0457 62.8281 -176.9901 -60.3456 179.9075 60.1671 178.0727 58.3258 -61.4146 61.1759 -58.571 -178.3114 179.9056 -0.0567 0.0026 -179.9596 -179.935 0.0385 0.0258 179.9994 -179.9307 0.0028 0.0945 -179.972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 6954 LenP2D= 22135.</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= 200 RedAO= T EigKep= 1.49D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 8 out of a maximum of 189</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="102">0.00349 0.00357 0.00363 0.00374 0.00378 0.00455 0.00496 0.01023 0.01069 0.01374 0.01990 0.02010 0.02151 0.02340 0.02876 0.03456 0.03469 0.03476 0.03526 0.03547 0.03700 0.04789 0.04796 0.04813 0.04826 0.04842 0.04877 0.04931 0.05352 0.05529 0.05543 0.05616 0.06007 0.08205 0.08369 0.08418 0.08445 0.08452 0.08462 0.10946 0.12067 0.12231 0.12267 0.12269 0.12291 0.12292 0.13601 0.15002 0.15924 0.16000 0.16004 0.16064 0.16184 0.20348 0.20644 0.21902 0.21907 0.21911 0.21924 0.21991 0.22018 0.22306 0.22817 0.24070 0.25023 0.25160 0.26282 0.29130 0.29331 0.29416 0.29478 0.29686 0.30082 0.30488 0.32237 0.33787 0.33982 0.33993 0.33996 0.34009 0.34017 0.34045 0.34054 0.34062 0.34065 0.34083 0.34095 0.34105 0.34205 0.34272 0.34275 0.34304 0.34692 0.35329 0.35409 0.36357 0.49035 0.51450 0.52507 0.57594 0.88380 0.93867</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11671112D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054283 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000055</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.82710 2.63591 2.37375 2.65067 1.88134 2.37004 2.92017 2.91996 2.09736 2.09739 2.92008 2.09812 2.09807 2.92366 2.09747 2.09751 2.92136 2.09806 2.09808 2.88632 2.09173 2.09174 2.91758 2.09621 2.09625 2.09018 2.09016 2.09098 2.08920 2.09097 2.80924 2.57200 2.06979 2.80200 2.06909 2.02291 1.90841 1.97408 1.90768 1.90765 1.90788 1.90789 1.85487 1.97767 1.90741 1.90738 1.90657 1.90670 1.85403 1.96771 1.90563 1.90550 1.91278 1.91302 1.85582 1.97674 1.90901 1.90892 1.90569 1.90559 1.85386 1.94574 1.91777 1.91787 1.90699 1.90710 1.86662 1.97175 1.90495 1.90488 1.91222 1.91213 1.85419 1.87341 1.88846 1.88823 1.96243 1.96231 1.88643 1.93693 1.94696 1.93712 1.88123 1.87756 1.88123 2.16066 1.91699 2.20554 2.11105 2.05781 2.11433 2.11249 2.11248 2.05821 2.13741 1.92737 2.21841 3.13857 1.01673 -1.02305 -0.00017 3.14068 0.00013 3.14152 3.14065 1.01017 -1.01190 -1.01263 3.14008 1.11800 1.01076 -1.11972 3.14139 3.14045 1.01005 -1.01213 1.01065 -1.11974 3.14126 -1.01298 3.13981 1.11763 3.14124 1.01138 -1.01226 -1.01099 -3.14086 1.11869 1.01023 -1.11963 3.13992 3.14014 -1.02621 1.02309 -1.01669 1.10015 -3.13373 1.01378 3.13061 -1.10327 3.14101 -1.01026 1.00926 -1.01046 1.12146 3.14098 1.00947 3.14139 -1.12228 3.14034 -1.06804 1.06587 1.01724 3.09205 -1.05723 -1.01955 1.05526 -3.09401 -1.04271 -3.14079 1.04419 3.11264 1.01456 -1.08365 1.08497 -1.01311 -3.11132 3.14084 -0.00078 -0.00152 3.14005 3.14145 -0.00015 -0.00011 3.14147 3.14149 -0.00032 -0.00009 3.14128</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">-0.00004 0.00002 0.00014 -0.00007 0.00000 0.00017 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00032 0.00012 0.00010 -0.00008 0.00004 0.00016 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 0.00003 0.00005 0.00001 0.00001 0.00000 0.00003 0.00003 0.00005 0.00005 0.00002 0.00001 0.00002 -0.00009 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00007 0.00013 0.00012 -0.00005 -0.00004 -0.00022 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00013 0.00001 0.00010 0.00001 -0.00006 0.00006 -0.00013 0.00003 0.00010 -0.00006 0.00007 -0.00002 0.00012 0.00006 0.00019 -0.00037 0.00033 -0.00009 0.00009 0.00013 0.00011 0.00010 0.00011 0.00009 0.00008 0.00011 0.00009 0.00008 0.00005 0.00000 0.00008 0.00007 0.00001 0.00010 0.00008 0.00003 0.00011 0.00000 0.00000 0.00004 0.00004 0.00003 0.00008 0.00003 0.00002 0.00007 0.00040 0.00037 0.00046 0.00042 0.00039 0.00049 0.00037 0.00034 0.00044 0.00014 0.00015 0.00011 0.00015 0.00016 0.00012 0.00010 0.00011 0.00007 0.00025 0.00043 0.00008 0.00026 0.00044 0.00009 0.00023 0.00040 0.00006 -0.00005 -0.00008 -0.00008 -0.00005 -0.00008 -0.00009 -0.00003 -0.00006 -0.00007 -0.00032 -0.00035 0.00040 0.00037 -0.00005 -0.00003 -0.00002 0.00000 -0.00007 0.00011 -0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00010 -0.00005 0.00005 -0.00009 -0.00003 0.00006 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00010 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00008 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00001 -0.00002 0.00000 -0.00002 0.00008 -0.00011 -0.00004 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00007 -0.00007 -0.00006 0.00008 0.00006 0.00007 0.00005 -0.00005 -0.00005 0.00004 0.00002 -0.00002 -0.00005 -0.00005 -0.00004 0.00013 0.00004 -0.00004 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00004 -0.00009 -0.00008 -0.00009 0.00017 -0.00007 0.00006 0.00001 0.00014 -0.00015 0.00000 -0.00059 -0.00069 -0.00060 0.00006 0.00010 -0.00001 0.00000 -0.00019 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00014 -0.00011 -0.00014 -0.00006 -0.00006 -0.00012 -0.00008 -0.00008 -0.00014 -0.00008 -0.00008 -0.00014 0.00015 0.00014 0.00015 0.00014 0.00014 0.00015 0.00012 0.00012 0.00013 -0.00023 -0.00022 -0.00022 -0.00021 -0.00021 -0.00020 -0.00022 -0.00022 -0.00021 0.00003 0.00007 0.00000 0.00003 0.00008 0.00000 0.00000 0.00005 -0.00002 -0.00038 -0.00040 -0.00032 -0.00030 -0.00032 -0.00024 -0.00046 -0.00047 -0.00040 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 -0.00003 -0.00006 -0.00006 -0.00012 -0.00010 -0.00008 -0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00022 0.00007 0.00016 -0.00017 0.00001 0.00022 0.00000 0.00005 0.00004 0.00000 0.00003 0.00001 0.00004 -0.00009 0.00006 0.00004 0.00004 0.00005 0.00002 0.00011 0.00002 0.00000 0.00007 0.00005 0.00002 0.00004 0.00006 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00011 -0.00009 -0.00006 0.00003 0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00009 -0.00002 0.00001 0.00000 -0.00007 -0.00002 0.00007 -0.00002 0.00002 -0.00001 -0.00002 -0.00005 -0.00008 -0.00006 -0.00004 0.00006 0.00001 0.00013 0.00006 -0.00006 -0.00005 0.00005 0.00004 -0.00005 0.00002 0.00008 0.00008 0.00008 0.00001 -0.00025 0.00002 0.00003 -0.00007 0.00002 -0.00003 0.00003 -0.00007 0.00006 0.00002 -0.00008 -0.00015 0.00023 -0.00020 0.00009 0.00010 0.00009 -0.00008 -0.00001 -0.00048 -0.00063 -0.00041 -0.00031 0.00042 -0.00010 0.00009 -0.00005 -0.00005 -0.00008 -0.00006 -0.00007 -0.00009 -0.00003 -0.00003 -0.00005 -0.00001 -0.00007 -0.00004 -0.00001 -0.00007 -0.00004 0.00000 -0.00006 -0.00003 0.00015 0.00014 0.00020 0.00018 0.00017 0.00023 0.00015 0.00014 0.00019 0.00017 0.00014 0.00024 0.00021 0.00019 0.00029 0.00015 0.00012 0.00022 0.00017 0.00023 0.00011 0.00017 0.00023 0.00012 0.00010 0.00016 0.00004 -0.00013 0.00003 -0.00024 -0.00004 0.00012 -0.00015 -0.00023 -0.00007 -0.00034 -0.00007 -0.00012 -0.00013 -0.00007 -0.00013 -0.00014 -0.00006 -0.00012 -0.00013 -0.00044 -0.00045 0.00031 0.00031 -0.00003 -0.00002 -0.00003 -0.00001 -0.00009 0.00011 -0.00010 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.82688 2.63597 2.37391 2.65051 1.88136 2.37026 2.92016 2.92001 2.09740 2.09739 2.92010 2.09813 2.09811 2.92357 2.09753 2.09755 2.92140 2.09811 2.09810 2.88643 2.09174 2.09174 2.91766 2.09626 2.09627 2.09022 2.09022 2.09099 2.08921 2.09100 2.80924 2.57203 2.06978 2.80199 2.06906 2.02302 1.90832 1.97402 1.90771 1.90770 1.90789 1.90787 1.85487 1.97763 1.90746 1.90742 1.90656 1.90668 1.85401 1.96779 1.90561 1.90551 1.91279 1.91295 1.85580 1.97680 1.90899 1.90895 1.90567 1.90558 1.85381 1.94565 1.91771 1.91783 1.90705 1.90711 1.86675 1.97180 1.90489 1.90483 1.91227 1.91218 1.85414 1.87343 1.88854 1.88831 1.96251 1.96231 1.88618 1.93695 1.94698 1.93705 1.88125 1.87753 1.88126 2.16059 1.91704 2.20556 2.11097 2.05765 2.11456 2.11229 2.11258 2.05832 2.13750 1.92729 2.21839 3.13810 1.01611 -1.02346 -0.00048 3.14110 0.00004 -3.14158 3.14060 1.01012 -1.01199 -1.01269 3.14001 1.11791 1.01073 -1.11975 3.14133 3.14043 1.00998 -1.01217 1.01064 -1.11981 3.14122 -1.01298 3.13976 1.11760 3.14140 1.01152 -1.01206 -1.01081 -3.14069 1.11891 1.01039 -1.11949 3.14011 3.14031 -1.02607 1.02334 -1.01647 1.10034 -3.13344 1.01393 3.13074 -1.10304 3.14117 -1.01003 1.00936 -1.01028 1.12169 3.14109 1.00957 3.14155 -1.12224 3.14021 -1.06801 1.06563 1.01720 3.09217 -1.05738 -1.01978 1.05519 -3.09435 -1.04277 -3.14091 1.04406 3.11258 1.01444 -1.08378 1.08491 -1.01323 -3.11145 3.14040 -0.00122 -0.00120 3.14035 3.14142 -0.00016 -0.00014 3.14146 3.14141 -0.00021 -0.00019 3.14138</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">0.000174 0.000020 0.003064 0.000543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.120005e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">11 13 13 16 36 16 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 33 14 15 34 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.496 1.3949 1.2561 1.4027 0.9956 1.2542 1.5453 1.5452 1.1099 1.1099 1.5452 1.1103 1.1102 1.5471 1.1099 1.11 1.5459 1.1102 1.1103 1.5274 1.1069 1.1069 1.5439 1.1093 1.1093 1.1061 1.1061 1.1065 1.1056 1.1065 1.4866 1.361 1.0953 1.4828 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">11 16 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 1 9 9 29 10 10 10 31 31 32 1 1 2 13 13 15 14 14 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">13 36 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 34 34 16 35 35 4 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">115.9039 109.3439 113.1062 109.3019 109.3005 109.3135 109.3139 106.2762 113.3123 109.2867 109.285 109.2382 109.246 106.228 112.7413 109.1846 109.177 109.5943 109.608 106.3307 113.2586 109.3782 109.3731 109.1878 109.1824 106.2185 111.4826 109.8803 109.8858 109.2626 109.2689 106.9494 112.9727 109.1456 109.1414 109.5621 109.5572 106.2373 107.3383 108.2007 108.1877 112.4389 112.432 108.0847 110.9777 111.5524 110.9887 107.7867 107.5765 107.7865 123.7966 109.8353 126.3681 120.954 117.9038 121.1422 121.037 121.0362 117.9268 122.4646 110.43 127.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">13 13 13 11 11 36 36 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 2 2 13 13 34 34 14 14 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">11 11 11 13 13 16 16 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">9 29 30 2 14 4 15 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">179.827 58.2545 -58.6162 -0.0099 179.9474 0.0077 -180.0043 179.946 57.8788 -57.9778 -58.0194 179.9133 64.0567 57.9121 -64.1552 179.9882 179.9343 57.8715 -57.991 57.9063 -64.1565 179.981 -58.0392 179.898 64.0355 179.9801 57.9477 -57.9981 -57.9257 -179.958 64.0961 57.8822 -64.1502 179.904 179.9166 -58.7976 58.619 -58.2519 63.0339 -179.5495 58.0851 179.371 -63.2125 179.9665 -57.8836 57.8261 -57.8949 64.2549 179.9646 57.8383 179.9881 -64.3022 179.9279 -61.1942 61.0701 58.2833 177.1612 -60.5746 -58.4161 60.4618 -177.274 -59.7427 -179.9539 59.8277 178.3413 58.1301 -62.0884 62.1643 -58.0469 -178.2653 179.9571 -0.0445 -0.0869 179.9115 179.992 -0.0084 -0.0063 179.9933 179.9942 -0.0185 -0.0053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.3175"
                                 y3="-0.0063"
                                 z3="0.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.5913"
                                 y3="-1.9335"
                                 z3="-0.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.2153"
                                 y3="-0.0224"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.9731"
                                 y3="1.8832"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.5862" y3="0.3661" z3="0.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.9420"
                                 y3="-0.3448"
                                 z3="0.0513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3946"
                                 y3="-0.5916"
                                 z3="0.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="6.1333" y3="0.6157" z3="0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.0705" y3="0.1707" z3="0.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.4559"
                                 y3="-0.1441"
                                 z3="-0.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1223"
                                 y3="-0.7746"
                                 z3="0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.6420"
                                 y3="0.8061"
                                 z3="-0.1117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4825"
                                 y3="-0.7177"
                                 z3="-0.0041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6071"
                                 y3="0.2451"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.8641"
                                 y3="-0.2152"
                                 z3="-0.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.0515"
                                 y3="0.6633"
                                 z3="-0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5218"
                                 y3="0.9632"
                                 z3="1.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.5287"
                                 y3="1.0700"
                                 z3="-0.7495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.9850"
                                 y3="-0.9752"
                                 z3="-0.8457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.0208"
                                 y3="-1.0174"
                                 z3="0.9143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4356"
                                 y3="-1.2845"
                                 z3="0.8706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4596"
                                 y3="-1.1944"
                                 z3="-0.8922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.1255"
                                 y3="1.2161"
                                 z3="0.9630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.0372"
                                 y3="1.3110"
                                 z3="-0.7972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.0093"
                                 y3="0.8049"
                                 z3="0.9336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0135"
                                 y3="0.8535"
                                 z3="-0.8166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.5687"
                                 y3="-0.8228"
                                 z3="0.7865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.4568"
                                 y3="-0.7598"
                                 z3="-0.9740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.0901"
                                 y3="-1.3938"
                                 z3="-0.8902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1042"
                                 y3="-1.4264"
                                 z3="0.8955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.5757"
                                 y3="1.4761"
                                 z3="-0.9749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.5767"
                                 y3="0.2421"
                                 z3="-0.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.6891"
                                 y3="1.4173"
                                 z3="0.7953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3820"
                                 y3="1.3057"
                                 z3="0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.0683"
                                 y3="-1.2821"
                                 z3="-0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.9942"
                                 y3="0.5740"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.310547 0.000000 5.898100 5.003384 0.000000 5.024444 5.099475 2.275124 0.000000 4.918352 6.592667 10.809261 9.679327 0.000000 6.268735 7.699390 12.161912 11.140274 1.531367 0.000000 3.757962 5.163545 9.626936 8.726017 1.530296 2.559500 0.000000 7.476768 9.089677 13.364112 12.172644 2.559691 1.530291 3.928870 0.000000 2.394655 4.223847 8.288433 7.248885 2.523771 3.905685 1.527970 5.082322 0.000000 8.774892 10.205382 14.671731 13.581344 3.906349 2.524667 5.081815 1.529445 6.394054 0.000000 1.420846 2.727754 7.132973 6.426187 3.880718 5.082642 2.523556 6.408312 1.522188 7.604814 0.000000 9.993419 11.562859 15.879093 14.655187 5.078925 3.878291 6.403229 2.520821 7.599635 1.520434 8.906591 0.000000 1.365210 1.220862 4.783731 4.353047 6.165439 7.434065 4.878798 8.718511 3.662654 9.955137 2.360955 11.228893 0.000000 2.303420 2.403937 3.618331 2.877730 7.194867 8.569574 6.059776 9.747548 4.678354 11.070054 3.630948 12.262461 1.480452 0.000000 3.552943 2.849250 2.359176 2.373536 8.470979 9.807211 7.268568 11.028935 5.947433 12.320297 4.774800 13.544974 2.434083 1.338788 0.000000 4.781252 4.326249 1.350961 1.222592 9.642883 11.039839 8.538906 12.185056 7.139249 13.531600 6.101144 14.694496 3.826892 2.479987 1.477053 0.000000 5.033830 6.843337 10.833014 9.592161 1.096996 2.154876 2.159019 2.804903 2.752046 4.226002 4.157866 5.243597 6.316787 7.235380 8.530411 9.632760 0.000000 5.023244 6.855530 10.822713 9.566193 1.097214 2.154149 2.154459 2.760861 2.734094 4.166879 4.161164 5.159677 6.315538 7.222451 8.521964 9.616728 1.760955 0.000000 6.434756 7.680489 12.263983 11.356542 2.152124 1.097207 2.758538 2.154946 4.173894 2.720773 5.183034 4.133453 7.519186 8.719560 9.912878 11.188160 3.055371 2.512550 0.000000 6.480733 7.724521 12.313477 11.406552 2.156685 1.096982 2.806269 2.158584 4.216673 2.766788 5.226946 4.182214 7.565236 8.767447 9.961253 11.237830 2.485678 3.058076 1.760870 0.000000 4.055447 5.147381 9.775524 9.027344 2.158098 2.799344 1.096628 4.238459 2.161135 5.232861 2.745289 6.622305 5.027332 6.293614 7.431092 8.752915 2.500184 3.059945 3.088817 2.599329 0.000000 4.062801 5.177593 9.782870 9.021297 2.160902 2.788247 1.096642 4.201406 2.159318 5.171776 2.768328 6.544712 5.043840 6.298837 7.440242 8.755283 3.065131 2.508156 2.535322 3.139190 1.765264 0.000000 7.601692 9.321024 13.435611 12.154932 2.816438 2.160620 4.251309 1.096516 5.243783 2.163516 6.625594 2.766921 8.875389 9.828083 11.125872 12.228912 2.616344 3.114060 3.061688 2.492239 4.458352 4.763518 0.000000 7.516068 9.250509 13.340951 12.050534 2.772673 2.158956 4.190329 1.096732 5.164281 2.159482 6.553412 2.740405 8.793743 9.735824 11.035062 12.131122 3.115714 2.520502 2.517178 3.063290 4.742331 4.368670 1.764967 0.000000 2.628793 4.624365 8.323172 7.126169 2.746686 4.191228 2.168182 5.203835 1.097242 6.592439 2.149652 7.703945 3.923042 4.742753 6.037022 7.125976 2.518587 3.041460 4.705407 4.406051 2.530591 3.071501 5.132782 5.341496 0.000000 2.620917 4.624540 8.311702 7.109496 2.771034 4.197891 2.167563 5.197318 1.097152 6.562147 2.151894 7.661145 3.918015 4.731707 6.026925 7.112592 3.103788 2.525392 4.372391 4.749183 3.072467 2.508150 5.425034 5.044526 1.750880 0.000000 8.956672 10.252807 14.828668 13.831715 4.214098 2.769216 5.235440 2.163039 6.615925 1.096198 7.729849 2.147569 10.082793 11.254131 12.473699 13.724604 4.429034 4.718431 3.059871 2.558514 5.154508 5.390642 2.504215 3.067034 6.759939 6.953457 0.000000 8.862278 10.160700 14.720318 13.722339 4.169139 2.747305 5.161916 2.164032 6.532952 1.096320 7.643240 2.144832 9.986599 11.152171 12.369819 13.616691 4.730969 4.339186 2.484482 3.092916 5.374971 5.016730 3.070588 2.516890 6.903440 6.644067 1.765177 0.000000 2.063083 2.700635 7.305688 6.793128 4.192089 5.225787 2.765617 6.606386 2.158815 7.692964 1.096368 9.038539 2.639292 3.981213 4.993843 6.366440 4.712239 4.380162 5.092528 5.433157 3.080832 2.557486 6.991396 6.698388 3.060916 2.504737 7.860953 7.573947 0.000000 2.063725 2.700503 7.308420 6.796590 4.180983 5.229404 2.775715 6.618087 2.159170 7.728235 1.096455 9.082650 2.639668 3.982940 4.996068 6.369521 4.344049 4.704891 5.397714 5.141329 2.543883 3.134129 6.767313 6.933642 2.494000 3.062431 7.697377 7.817167 1.786053 0.000000 10.052789 11.714389 15.889504 14.587323 5.221269 4.191961 6.593511 2.783311 7.685228 2.168747 9.038738 1.094719 11.315432 12.283686 13.579459 14.681016 5.453224 5.068326 4.349562 4.735392 6.980517 6.674211 3.134731 2.550062 7.832196 7.589437 3.066190 2.500237 9.129052 9.341497 0.000000 10.899022 12.362053 16.794762 15.637358 5.998350 4.677961 7.233433 3.471632 8.509627 2.159212 9.754284 1.094511 12.098770 13.185194 14.449051 15.634831 6.214374 6.129952 4.795305 4.854166 7.379129 7.294461 3.766934 3.746840 8.659126 8.607806 2.473946 2.472207 9.829187 9.883466 1.772060 0.000000 10.137210 11.796206 15.991229 14.690970 5.257545 4.207053 6.652445 2.781524 7.756746 2.168442 9.113486 1.094730 11.401838 12.377440 13.675453 14.782234 5.191582 5.397847 4.705029 4.404356 6.812610 6.962421 2.576946 3.095146 7.705419 7.863264 2.504680 3.064107 9.371102 9.242229 1.774803 1.772155 0.000000 2.446123 3.334653 4.057306 2.654739 7.031600 8.486107 6.080202 9.540315 4.594925 10.934797 3.866956 12.035111 2.214475 1.084411 2.124011 2.745983 6.982373 6.957558 8.715564 8.763624 6.424543 6.419459 9.554433 9.454706 4.512918 4.497460 11.181848 11.078660 4.353725 4.355731 12.000343 13.004000 12.096397 0.000000 3.962253 2.561254 2.489268 3.292355 8.811000 10.054495 7.495024 11.361545 6.308870 12.575825 4.972255 13.868602 2.646914 2.114025 1.086450 2.179849 8.940283 8.941198 10.090250 10.137532 7.558877 7.576558 11.512904 11.429373 6.499194 6.492543 12.672286 12.570776 5.051615 5.053429 13.951400 14.724877 14.044556 3.089339 0.000000 6.702097 5.956425 0.981011 2.408419 11.582967 12.969090 10.454150 14.127804 9.073998 15.466808 7.986749 16.637986 5.661133 4.399580 3.228108 1.944851 11.569900 11.555545 13.096310 13.146411 10.632914 10.636738 14.169637 14.071281 9.058630 9.045675 15.647153 15.536731 8.189911 8.192901 16.620910 17.574702 16.725331 4.670247 3.464968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5942868 0.0890975 0.0865256</array>
                  </module>
               </module>
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                        <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>
                     </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="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">1.13232 0.85930 0.95000 0.87886 1.00146 1.20347 1.25152 0.12525 0.37244 0.44979 1.13248 0.85920 0.97599 0.83773 1.30694 1.07409 1.01886 0.44161 0.19827 0.36991 1.13228 0.85944 0.95227 0.86810 1.00236 1.21362 1.26339 0.18639 0.41327 0.50829 1.13248 0.85922 0.97522 0.83633 1.31185 1.07196 1.01607 0.45765 0.19397 0.36653 1.17426 0.81420 0.72503 0.60483 0.86701 0.88346 0.92337 0.04498 0.14037 0.21105 1.17427 0.81419 0.72513 0.60322 0.86733 0.88485 0.92151 0.04474 0.14219 0.20644 1.17425 0.81423 0.72444 0.60518 0.86413 0.88852 0.92584 0.05347 0.13742 0.20021 1.17427 0.81421 0.72651 0.59676 0.86799 0.88338 0.92143 0.04078 0.13579 0.20401 1.17423 0.81419 0.72497 0.60638 0.86277 0.88733 0.93682 0.05590 0.12782 0.21508 1.17426 0.81426 0.72622 0.58837 0.86418 0.88704 0.92351 0.05091 0.13363 0.20468 1.17431 0.81414 0.74694 0.60057 0.75800 0.88600 0.98260 0.01253 0.10131 0.23351 1.17422 0.81433 0.72665 0.66934 0.89726 0.90281 0.92277 0.17496 0.18804 0.23238 1.17450 0.81403 0.80714 0.17928 0.86153 0.88654 0.75260 0.05742 0.05939 0.15612 1.17441 0.81395 0.76566 0.53822 0.92500 0.96040 0.72577 0.03073 0.15607 0.20779 1.17440 0.81405 0.76588 0.50558 0.91998 0.96141 0.73635 0.01260 0.13341 0.21868 1.17453 0.81401 0.80979 0.17532 0.86382 0.88317 0.74499 0.11065 0.09036 0.16287 0.51910 0.27894 0.51897 0.28298 0.51904 0.28755 0.51924 0.28153 0.51858 0.28113 0.51857 0.28009 0.51897 0.28383 0.51882 0.28810 0.51665 0.26517 0.51658 0.26483 0.51950 0.27853 0.51948 0.27967 0.51749 0.25482 0.51741 0.25466 0.51566 0.27244 0.51624 0.26580 0.51567 0.27210 0.50967 0.19496 0.50972 0.20590 0.47647 0.13612</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3155 0.0982 0.0182</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3192</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.6804 -108.8933 -95.3171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3915 0.2512 -0.2444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9499 -13.2631 0.3132 -1.3915 0.2512 -0.2444</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-327.7526 -2.6131 0.4011 10.1663 -2.6944 -0.3683 -32.0997 -1.2139 0.1816 0.8020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12774.8714 -614.9084 -145.5950 -284.3311 25.8987 7.6600 -1.5181 5.1670 0.4303 -2832.6687 -2467.6712 -107.9103 -3.9819 1.2975 -12.8366</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.371237"
                                 y3="0.008058"
                                 z3="0.010028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.624835"
                                 y3="-1.966634"
                                 z3="-0.032766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.359054"
                                 y3="-0.02155"
                                 z3="0.020642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.110367"
                                 y3="1.945105"
                                 z3="0.066423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.625158"
                                 y3="0.381619"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.98331"
                                 y3="-0.355319"
                                 z3="-0.015498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.414287"
                                 y3="-0.578165"
                                 z3="-0.012721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.197672"
                                 y3="0.600163"
                                 z3="-0.003697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.059244"
                                 y3="0.168269"
                                 z3="0.005067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.55569"
                                 y3="-0.138356"
                                 z3="-0.019225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.116554"
                                 y3="-0.806478"
                                 z3="-0.010604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.764233"
                                 y3="0.822366"
                                 z3="-0.008154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.565655"
                                 y3="-0.712218"
                                 z3="-0.004244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.719826"
                                 y3="0.224384"
                                 z3="0.020265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.998971"
                                 y3="-0.240534"
                                 z3="0.011295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.151519"
                                 y3="0.691981"
                                 z3="0.035881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.570021"
                                 y3="1.029758"
                                 z3="0.899774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.565502"
                                 y3="1.059936"
                                 z3="-0.87596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.037559"
                                 y3="-1.004801"
                                 z3="-0.914357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.0428"
                                 y3="-1.03361"
                                 z3="0.861448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.477052"
                                 y3="-1.256619"
                                 z3="0.863474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.471487"
                                 y3="-1.224916"
                                 z3="-0.912967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.146132"
                                 y3="1.25033"
                                 z3="0.894789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.141196"
                                 y3="1.27839"
                                 z3="-0.8809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.992726"
                                 y3="0.806193"
                                 z3="0.907199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.988152"
                                 y3="0.840492"
                                 z3="-0.871458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.611554"
                                 y3="-0.815611"
                                 z3="0.857519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.606104"
                                 y3="-0.788177"
                                 z3="-0.916841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.129448"
                                 y3="-1.43787"
                                 z3="-0.918671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.123506"
                                 y3="-1.47362"
                                 z3="0.871585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.747614"
                                 y3="1.490035"
                                 z3="-0.890354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.722018"
                                 y3="0.270323"
                                 z3="-0.020412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.754095"
                                 y3="1.461627"
                                 z3="0.894937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.507744"
                                 y3="1.298639"
                                 z3="0.045754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.208995"
                                 y3="-1.314814"
                                 z3="-0.014308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.120897"
                                 y3="0.61912"
                                 z3="0.037554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.339391 0.000000 5.987900 5.118499 0.000000 5.120028 5.240274 2.330031 0.000000 5.010349 6.676662 10.991627 9.860492 0.000000 6.364979 7.776921 12.346929 11.329976 1.545286 0.000000 3.830713 5.226949 9.789235 8.890607 1.545176 2.578672 0.000000 7.592046 9.188358 13.570996 12.381503 2.581784 1.545238 3.962643 0.000000 2.435760 4.258131 8.420452 7.386761 2.574773 3.958897 1.547133 5.156554 0.000000 8.928175 10.343397 14.915254 13.824227 3.964825 2.581515 5.160184 1.545918 6.503723 0.000000 1.496036 2.763679 7.284977 6.595676 3.925826 5.119784 2.541120 6.469014 1.527376 7.701285 0.000000 10.168145 11.725612 16.145383 14.917099 5.157947 3.960097 6.502562 2.576165 7.732714 1.543919 9.028927 0.000000 1.394861 1.256135 4.842965 4.430727 6.286706 7.557406 4.981753 8.861052 3.730313 10.137611 2.450922 11.433342 0.000000 2.358553 2.449975 3.647528 2.945793 7.346694 8.722495 6.186479 9.924644 4.779424 11.281418 3.747959 12.498405 1.486585 0.000000 3.636242 2.935623 2.370239 2.452603 8.646549 9.982978 7.420982 11.228171 6.071996 12.555114 4.915157 13.804199 2.478660 1.361044 0.000000 4.829028 4.417063 1.402676 1.254171 9.781666 11.184091 8.659599 12.349596 7.229822 13.732445 6.218387 14.916386 3.851208 2.476291 1.482753 0.000000 5.123626 6.944367 11.014663 9.759214 1.109873 2.180263 2.180317 2.811648 2.801190 4.253775 4.217984 5.277043 6.441913 7.386747 8.708080 9.765692 0.000000 5.124726 6.942001 11.014510 9.761868 1.109889 2.180257 2.180333 2.810792 2.802251 4.253410 4.217805 5.276014 6.441390 7.387650 8.707965 9.766644 1.775995 0.000000 6.553857 7.772683 12.470646 11.573251 2.180366 1.110277 2.806514 2.179696 4.248344 2.809443 5.236505 4.248275 7.663079 8.892481 10.108060 11.356826 3.095831 2.536053 0.000000 6.553613 7.775781 12.471455 11.571428 2.180324 1.110249 2.807255 2.179776 4.248131 2.809214 5.237461 4.248520 7.664287 8.892342 10.108852 11.356583 2.535357 3.095792 1.776046 0.000000 4.139698 5.228443 9.949107 9.199461 2.178692 2.804687 1.109936 4.247663 2.185714 5.274679 2.773703 6.679114 5.145697 6.426948 7.592730 8.884491 2.534446 3.094638 3.127346 2.575422 0.000000 4.139888 5.224691 9.947826 9.200895 2.178608 2.805514 1.109956 4.247605 2.185905 5.275273 2.772599 6.678975 5.144068 6.426799 7.591509 8.884314 3.094570 2.533533 2.575496 3.129983 1.776733 0.000000 7.670520 9.388241 13.593081 12.304092 2.812423 2.181488 4.253661 1.110248 5.276257 2.179616 6.653678 2.802304 8.975249 9.957635 11.279032 12.340247 2.585542 3.135515 3.096378 2.536698 4.443864 4.785169 0.000000 7.670994 9.385777 13.592622 12.306207 2.812741 2.181427 4.253279 1.110255 5.276698 2.179552 6.653084 2.801779 8.974425 9.958051 11.278585 12.340794 3.137444 2.584946 2.536157 3.096384 4.784879 4.442335 1.775917 0.000000 2.651463 4.653907 8.439394 7.242787 2.816393 4.257375 2.187129 5.288066 1.106894 6.694992 2.161845 7.825244 3.974717 4.830456 6.148066 7.198088 2.586984 3.140576 4.791497 4.448602 2.541717 3.102441 5.172524 5.470559 0.000000 2.652674 4.651562 8.438886 7.244913 2.815080 4.257220 2.187207 5.286764 1.106903 6.694550 2.161933 7.823877 3.973979 4.831130 6.147643 7.198626 3.136739 2.586679 4.450241 4.791178 3.102368 2.543210 5.467390 5.171625 1.778994 0.000000 9.060198 10.339299 15.014992 14.019219 4.249610 2.807434 5.274967 2.178341 6.680378 1.109267 7.776720 2.181978 10.214152 11.409765 12.651962 13.869754 4.443102 4.784679 3.130620 2.577991 5.153410 5.451829 2.533172 3.093362 6.814807 7.042832 0.000000 9.060117 10.336462 15.014078 14.020671 4.249455 2.806926 5.274135 2.178303 6.680275 1.109290 7.775670 2.181931 10.212898 11.409651 12.651058 13.869778 4.784866 4.443384 2.577664 3.129390 5.449416 5.153159 3.093386 2.533367 7.043146 6.815564 1.774580 0.000000 2.120195 2.700254 7.426672 6.941637 4.272293 5.303578 2.833801 6.709934 2.201355 7.845960 1.106078 9.221457 2.701453 4.066387 5.100069 6.458542 4.804373 4.460215 5.185127 5.484925 3.162710 2.609645 7.063850 6.833775 3.103046 2.538147 7.966503 7.762788 0.000000 2.120019 2.705099 7.428712 6.941071 4.272375 5.302555 2.832708 6.709992 2.201261 7.845159 1.106067 9.221572 2.703868 4.067122 5.102035 6.459502 4.462044 4.804332 5.481421 5.185019 2.609608 3.159188 6.835847 7.063374 2.538659 3.103078 7.763010 7.963365 1.790623 0.000000 10.266357 11.917072 16.203072 14.895708 5.316179 4.282603 6.720024 2.842576 7.852380 2.198001 9.198990 1.106496 11.559635 12.564560 13.884396 14.949213 5.497625 5.199950 4.470938 4.812821 7.066822 6.838219 3.164159 2.615014 7.989814 7.786624 3.108327 2.548332 9.347495 9.517587 0.000000 11.096396 12.547864 17.083614 15.920957 6.097911 4.779833 7.356828 3.539786 8.663412 2.204540 9.897328 1.105556 12.326904 13.441984 14.729885 15.879236 6.266622 6.265631 4.936520 4.936902 7.456698 7.456715 3.819027 3.818235 8.794780 8.793735 2.530628 2.530039 10.038734 10.038493 1.787164 0.000000 10.267340 11.920304 16.204869 14.895383 5.317183 4.283574 6.721440 2.843406 7.853367 2.198139 9.200692 1.106494 11.561612 12.565609 13.886145 14.950173 5.202034 5.497174 4.813465 4.472253 6.840404 7.068041 2.616509 3.164556 7.789005 7.988481 2.548061 3.108383 9.519118 9.350296 1.785528 1.787161 0.000000 2.496305 3.383445 4.071378 2.681789 7.191750 8.650857 6.212589 9.730643 4.704973 11.156556 3.991849 12.281333 2.221165 1.095286 2.143362 2.712504 7.134171 7.137040 8.902239 8.900367 6.558642 6.560387 9.691260 9.693356 4.608560 4.611319 11.347590 11.348965 4.453254 4.452020 12.292548 13.269831 12.292289 0.000000 4.059430 2.665163 2.509284 3.383203 8.995575 10.237369 7.658791 11.566300 6.441330 12.818785 5.117750 14.135723 2.711175 2.141950 1.094917 2.217679 9.132561 9.130919 10.290679 10.292974 7.736226 7.733399 11.676700 11.674867 6.618851 6.616999 12.859850 12.857631 5.160892 5.164515 14.262593 15.014920 14.265456 3.118974 0.000000 6.777320 6.074353 0.995565 2.408588 11.748515 13.140494 10.603118 14.318641 9.191263 15.694979 8.130446 16.886415 5.712698 4.418771 3.238227 1.970726 11.729859 11.730335 13.292412 13.292600 10.794306 10.793635 14.306691 14.306834 9.156932 9.156969 15.819001 15.818657 8.307155 8.308635 16.916447 17.846418 16.917751 4.662938 3.495993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4983493 0.0862179 0.0836941</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= 181 183 183 183 183 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9316 NPrTT= 46756 LenC2= 6885 LenP2D= 21872.</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= 200 RedAO= T EigKep= 1.60D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 181 181 181 182 182 MxSgAt= 36 MxSgA2= 36.</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">-768.726912733083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.686049374190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040863358893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.010191496058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324142121868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.009696779265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000494716793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.127288052160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117591272895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.182204199269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054916147108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.182342074609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137875341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.182954144655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000612070045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.182970303979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016159325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284460709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314156729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183282858760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001601948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284804618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001945858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284800293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284836741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284839480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284839635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284839664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.183284839662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-769.183284840</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">7.665288606640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.778844526203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.252129600601e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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">5.17540585e-01 3.86467530e-02 7.16587222e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006890896 0.021724116 0.000436419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137549 -0.049982456 -0.000784642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019386146 -0.027696217 -0.000666111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004317093 0.054906807 0.000797952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002828727 -0.003251569 -0.000513121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004366424 0.003779223 -0.000263826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000200041 0.005374070 0.001077614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866679 -0.009514511 -0.000479995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005329440 0.000703148 0.000360286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113378 0.005895831 0.000509267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032486152 -0.009561532 -0.000151332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006505467 -0.001437442 -0.000008818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020656104 0.043182943 0.000449423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976681 0.003696621 0.000191854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023526379 -0.015270992 -0.000552349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031261807 -0.018599115 0.000154821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174336 0.005075917 0.006254595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621924 0.005773232 -0.005652211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919274 -0.005313282 -0.006256368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018823 -0.005705963 0.005844954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000443302 -0.006037618 0.005659266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998614 -0.005220224 -0.006170013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594773 0.005271540 0.006211623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288007 0.005778529 -0.005753505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012288 0.002942241 0.006246340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143081 0.003210337 -0.006099660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521621 -0.005987985 0.005414807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001694669 -0.005461305 -0.005648618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000396577 -0.006952838 -0.004130527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419732 -0.006947671 0.003779404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226636 0.005152942 -0.005203589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008084748 -0.001331141 -0.000545425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981608 0.004811810 0.005433575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001287261 0.006651212 0.000125616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886995 -0.007475440 -0.000110495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008113682 0.007816783 0.000042790</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054906807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011554334</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">-769.197544955896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197563986523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019030627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197563642054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000344469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564062079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000420025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564077792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564080406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564080624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564080647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564080668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-769.197564081</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.654305550271e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.745196395558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.236036343009e+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=206216272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141022 IEndB=      141022 NGot=   939524096 MDV=   737368025</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368025 LenY=   737327584</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=  20100 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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.654305550271D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1490.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T18:13:10.000+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="36">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.224400 -0.215068 -0.399402 -0.221273 -0.388558 -0.383885 -0.387681 -0.365145 -0.405494 -0.367069 -0.309906 -0.702751 0.251449 -0.298003 -0.242339 0.170485 0.201964 0.198058 0.193417 0.199223 0.200294 0.201341 0.197202 0.193080 0.218178 0.218587 0.201970 0.200854 0.227692 0.227932 0.211900 0.217965 0.212233 0.295369 0.284380 0.387402</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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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
                        </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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13243 0.85923 0.95370 0.90322 0.97892 1.18522 1.24311 0.16116 0.38637 0.45976 1.13255 0.85914 0.97828 0.85512 1.30854 1.04756 1.01488 0.45462 0.21010 0.37931 1.13238 0.85935 0.95618 0.89215 0.99024 1.18855 1.26030 0.20907 0.41326 0.51714 1.13255 0.85914 0.97924 0.85190 1.30484 1.04726 1.01729 0.46338 0.20532 0.37430 1.17431 0.81422 0.72371 0.62020 0.85761 0.87702 0.91740 0.04707 0.13893 0.20800 1.17431 0.81422 0.72376 0.61878 0.85850 0.87821 0.91511 0.04696 0.14179 0.19904 1.17430 0.81424 0.72272 0.62259 0.85322 0.88143 0.91905 0.05443 0.14089 0.19376 1.17432 0.81424 0.72489 0.61217 0.85843 0.87666 0.91456 0.03969 0.13861 0.19950 1.17427 0.81421 0.72426 0.61883 0.85436 0.88204 0.93416 0.05526 0.12358 0.21191 1.17431 0.81428 0.72447 0.60723 0.85284 0.87930 0.91679 0.05159 0.13772 0.19764 1.17444 0.81411 0.74850 0.62715 0.72745 0.87072 0.97604 0.02255 0.10244 0.23050 1.17426 0.81436 0.72493 0.68448 0.88789 0.89493 0.91615 0.17561 0.19041 0.23256 1.17461 0.81404 0.80787 0.21361 0.84822 0.86827 0.74014 0.05469 0.05066 0.16689 1.17445 0.81399 0.76582 0.54714 0.91456 0.95601 0.71874 0.02172 0.14170 0.21219 1.17443 0.81408 0.76595 0.51819 0.91047 0.95401 0.73262 0.00815 0.12682 0.21790 1.17465 0.81402 0.81023 0.22312 0.84307 0.86837 0.72867 0.10776 0.07700 0.17336 0.51352 0.29112 0.51351 0.29112 0.51348 0.29609 0.51349 0.29603 0.51328 0.29104 0.51327 0.29110 0.51346 0.29779 0.51345 0.29783 0.51191 0.27225 0.51191 0.27229 0.51414 0.29056 0.51413 0.29062 0.51223 0.25512 0.51227 0.25519 0.51090 0.27912 0.51133 0.27253 0.51090 0.27910 0.50459 0.20804 0.50378 0.20841 0.47244 0.14400</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.263114 -0.240106 -0.418615 -0.235237 -0.378464 -0.370682 -0.376629 -0.353071 -0.392881 -0.356190 -0.293898 -0.695588 0.261005 -0.266319 -0.222628 0.179737 0.195365 0.195372 0.190430 0.190477 0.195678 0.195636 0.188754 0.188717 0.215839 0.215800 0.195302 0.195252 0.232644 0.232540 0.209983 0.216139 0.210005 0.287373 0.287812 0.383562</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.75846982e-01 4.59561438e-02 -1.00370966e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7178 0.1168 -0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.4665 -109.0041 -95.9639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3283 -0.0275 -0.2929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3450 -12.1926 0.8476 -1.3283 -0.0275 -0.2929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-283.9949 -3.6083 -0.9161 13.6003 0.3957 0.1975 -29.6234 -1.3098 -0.4851 1.0811</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13424.8005 -636.7937 -146.6871 -263.0344 11.5103 14.9453 -6.4932 20.8203 -3.9404 -2928.3492 -2569.2217 -110.8804 -7.5518 9.3071 -11.7093</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">-769.1975641</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.083E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.624E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.4347426,-9.064902,0.6301594,-0.9875435,-0.0204464,-0.2177706</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.675847 0.0459561 -0.0010037</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.37123659"
                        y3="0.00805844"
                        z3="0.01002843">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000049235 -0.000026266 -0.000008924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004317 -0.000136824 -0.000034685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000066403 0.000000901 -0.000006506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014081 0.000174934 -0.000006439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024417 0.000006640 -0.000009371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022988 -0.000000664 -0.000006762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027969 0.000028887 0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011206 -0.000024186 -0.000008921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016656 0.000028489 -0.000004859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010097 0.000016400 -0.000002750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030919 0.000041225 -0.000019971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021748 -0.000000837 -0.000008125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008367 0.000143514 0.000083986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038856 0.000058079 -0.000027842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022878 -0.000080890 -0.000011726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000059228 -0.000158881 0.000020994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002463 0.000010574 0.000009804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004270 0.000000133 -0.000001148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003855 -0.000005686 0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004292 -0.000009041 0.000012023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001746 -0.000012348 0.000014782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005792 -0.000007676 -0.000009095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000337 0.000011450 0.000008949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001606 0.000006580 -0.000003979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008718 -0.000003056 0.000008942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006458 -0.000010862 -0.000008891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006532 -0.000014154 0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006087 -0.000007872 -0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008762 -0.000026621 0.000008576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000310 -0.000021647 0.000004520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000531 0.000004206 -0.000003108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004582 -0.000003520 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006344 0.000005757 0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000027592 -0.000009341 -0.000001879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001299 0.000010849 0.000000464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003687 0.000011753 -0.000000815</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.62483464"
                        y3="-1.96663374"
                        z3="-0.03276622"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.35905363"
                        y3="-0.02154962"
                        z3="0.02064247"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.11036742"
                        y3="1.94510477"
                        z3="0.06642271"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.62515843"
                        y3="0.3816188"
                        z3="0.00049923"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.98331047"
                        y3="-0.35531906"
                        z3="-0.01549812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.41428714"
                        y3="-0.57816451"
                        z3="-0.01272086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.19767231"
                        y3="0.60016342"
                        z3="-0.00369658"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.05924416"
                        y3="0.1682689"
                        z3="0.00506697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.55568974"
                        y3="-0.13835604"
                        z3="-0.01922456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11655419"
                        y3="-0.80647795"
                        z3="-0.01060367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.7642327"
                        y3="0.82236633"
                        z3="-0.00815378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56565499"
                        y3="-0.71221775"
                        z3="-0.00424444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.71982616"
                        y3="0.22438409"
                        z3="0.02026525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.99897119"
                        y3="-0.24053444"
                        z3="0.01129525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.15151862"
                        y3="0.69198131"
                        z3="0.03588131"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.57002092"
                        y3="1.02975816"
                        z3="0.89977356"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.56550231"
                        y3="1.05993626"
                        z3="-0.87595956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.03755944"
                        y3="-1.00480074"
                        z3="-0.91435651"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.04279953"
                        y3="-1.03361008"
                        z3="0.86144792"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.47705155"
                        y3="-1.25661865"
                        z3="0.86347442"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47148695"
                        y3="-1.22491626"
                        z3="-0.9129668"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.14613215"
                        y3="1.25033046"
                        z3="0.89478934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.14119622"
                        y3="1.27839027"
                        z3="-0.88089961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.99272627"
                        y3="0.80619287"
                        z3="0.90719947"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.98815212"
                        y3="0.84049155"
                        z3="-0.87145833"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.61155352"
                        y3="-0.81561085"
                        z3="0.85751872"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.60610405"
                        y3="-0.78817722"
                        z3="-0.916841"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.12944846"
                        y3="-1.43786984"
                        z3="-0.91867072"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.12350627"
                        y3="-1.47361955"
                        z3="0.87158543"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.74761428"
                        y3="1.49003497"
                        z3="-0.8903536"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.72201796"
                        y3="0.27032341"
                        z3="-0.02041241"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.75409533"
                        y3="1.46162734"
                        z3="0.89493665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.50774392"
                        y3="1.2986389"
                        z3="0.04575388"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.20899466"
                        y3="-1.31481418"
                        z3="-0.01430797"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.12089679"
                        y3="0.61912023"
                        z3="0.03755374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.37124"
                        y3="0.00806"
                        z3="0.01003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.62484"
                        y3="-1.96663"
                        z3="-0.03277"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.35905"
                        y3="-0.02155"
                        z3="0.02064"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.11037"
                        y3="1.94511"
                        z3="0.06642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.62516"
                        y3="0.38162"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.98331"
                        y3="-0.35532"
                        z3="-0.0155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.41429"
                        y3="-0.57817"
                        z3="-0.01272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.19767"
                        y3="0.60016"
                        z3="-0.0037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.05924"
                        y3="0.16827"
                        z3="0.00507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.55569"
                        y3="-0.13836"
                        z3="-0.01923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11655"
                        y3="-0.80648"
                        z3="-0.0106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.76423"
                        y3="0.82237"
                        z3="-0.00815"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56566"
                        y3="-0.71222"
                        z3="-0.00424"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.71983"
                        y3="0.22438"
                        z3="0.02027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.99897"
                        y3="-0.24053"
                        z3="0.0113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.15152"
                        y3="0.69198"
                        z3="0.03588"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.57002"
                        y3="1.02976"
                        z3="0.89977"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5655"
                        y3="1.05994"
                        z3="-0.87596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.03756"
                        y3="-1.0048"
                        z3="-0.91436"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.0428"
                        y3="-1.03361"
                        z3="0.86145"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.47705"
                        y3="-1.25662"
                        z3="0.86347"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.47149"
                        y3="-1.22492"
                        z3="-0.91297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.14613"
                        y3="1.25033"
                        z3="0.89479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.1412"
                        y3="1.27839"
                        z3="-0.8809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.99273"
                        y3="0.80619"
                        z3="0.9072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.98815"
                        y3="0.84049"
                        z3="-0.87146"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.61155"
                        y3="-0.81561"
                        z3="0.85752"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.6061"
                        y3="-0.78818"
                        z3="-0.91684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.12945"
                        y3="-1.43787"
                        z3="-0.91867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.12351"
                        y3="-1.47362"
                        z3="0.87159"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.74761"
                        y3="1.49004"
                        z3="-0.89035"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.72202"
                        y3="0.27032"
                        z3="-0.02041"/>
                  <atom elementType="H"
                        id="a33"
                        x3="8.75409"
                        y3="1.46163"
                        z3="0.89494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.50774"
                        y3="1.29864"
                        z3="0.04575"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.20899"
                        y3="-1.31481"
                        z3="-0.01431"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.1209"
                        y3="0.61912"
                        z3="0.03755"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 20 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9132.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=000086918-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000086918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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">0.000174 0.000036 0.026655 0.006150</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">-3.029967e-07</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">974.5319081919</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.371237"
                                 y3="0.008058"
                                 z3="0.010028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.624835"
                                 y3="-1.966634"
                                 z3="-0.032766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.359054"
                                 y3="-0.02155"
                                 z3="0.020642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.110367"
                                 y3="1.945105"
                                 z3="0.066423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.625158"
                                 y3="0.381619"
                                 z3="0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.98331"
                                 y3="-0.355319"
                                 z3="-0.015498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.414287"
                                 y3="-0.578165"
                                 z3="-0.012721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.197672"
                                 y3="0.600163"
                                 z3="-0.003697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.059244"
                                 y3="0.168269"
                                 z3="0.005067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.55569"
                                 y3="-0.138356"
                                 z3="-0.019225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.116554"
                                 y3="-0.806478"
                                 z3="-0.010604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.764233"
                                 y3="0.822366"
                                 z3="-0.008154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.565655"
                                 y3="-0.712218"
                                 z3="-0.004244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.719826"
                                 y3="0.224384"
                                 z3="0.020265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.998971"
                                 y3="-0.240534"
                                 z3="0.011295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.151519"
                                 y3="0.691981"
                                 z3="0.035881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.570021"
                                 y3="1.029758"
                                 z3="0.899774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.565502"
                                 y3="1.059936"
                                 z3="-0.87596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.037559"
                                 y3="-1.004801"
                                 z3="-0.914357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.0428"
                                 y3="-1.03361"
                                 z3="0.861448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.477052"
                                 y3="-1.256619"
                                 z3="0.863474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.471487"
                                 y3="-1.224916"
                                 z3="-0.912967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.146132"
                                 y3="1.25033"
                                 z3="0.894789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.141196"
                                 y3="1.27839"
                                 z3="-0.8809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.992726"
                                 y3="0.806193"
                                 z3="0.907199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.988152"
                                 y3="0.840492"
                                 z3="-0.871458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.611554"
                                 y3="-0.815611"
                                 z3="0.857519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.606104"
                                 y3="-0.788177"
                                 z3="-0.916841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.129448"
                                 y3="-1.43787"
                                 z3="-0.918671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.123506"
                                 y3="-1.47362"
                                 z3="0.871585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.747614"
                                 y3="1.490035"
                                 z3="-0.890354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.722018"
                                 y3="0.270323"
                                 z3="-0.020412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.754095"
                                 y3="1.461627"
                                 z3="0.894937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.507744"
                                 y3="1.298639"
                                 z3="0.045754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.208995"
                                 y3="-1.314814"
                                 z3="-0.014308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.120897"
                                 y3="0.61912"
                                 z3="0.037554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.339390 0.000000 5.987900 5.118499 0.000000 5.120028 5.240274 2.330032 0.000000 5.010349 6.676662 10.991627 9.860491 0.000000 6.364979 7.776921 12.346929 11.329975 1.545287 0.000000 3.830714 5.226949 9.789235 8.890606 1.545176 2.578672 0.000000 7.592046 9.188358 13.570996 12.381503 2.581784 1.545238 3.962643 0.000000 2.435761 4.258131 8.420452 7.386761 2.574773 3.958896 1.547133 5.156554 0.000000 8.928176 10.343398 14.915255 13.824227 3.964826 2.581516 5.160184 1.545919 6.503724 0.000000 1.496036 2.763680 7.284977 6.595676 3.925826 5.119783 2.541119 6.469014 1.527376 7.701285 0.000000 10.168145 11.725613 16.145383 14.917099 5.157948 3.960098 6.502563 2.576166 7.732714 1.543919 9.028927 0.000000 1.394860 1.256135 4.842966 4.430727 6.286706 7.557405 4.981753 8.861052 3.730313 10.137611 2.450923 11.433343 0.000000 2.358553 2.449975 3.647528 2.945793 7.346693 8.722495 6.186478 9.924644 4.779424 11.281418 3.747959 12.498405 1.486585 0.000000 3.636242 2.935623 2.370239 2.452602 8.646548 9.982977 7.420981 11.228170 6.071995 12.555114 4.915157 13.804199 2.478660 1.361044 0.000000 4.829028 4.417063 1.402676 1.254171 9.781666 11.184091 8.659600 12.349596 7.229822 13.732446 6.218387 14.916387 3.851208 2.476292 1.482753 0.000000 5.123627 6.944367 11.014663 9.759213 1.109874 2.180263 2.180318 2.811647 2.801190 4.253776 4.217984 5.277043 6.441913 7.386747 8.708080 9.765692 0.000000 5.124726 6.942001 11.014510 9.761867 1.109889 2.180257 2.180333 2.810792 2.802250 4.253410 4.217805 5.276015 6.441390 7.387650 8.707964 9.766644 1.775996 0.000000 6.553857 7.772683 12.470646 11.573251 2.180367 1.110278 2.806514 2.179696 4.248344 2.809443 5.236505 4.248275 7.663079 8.892480 10.108060 11.356826 3.095831 2.536053 0.000000 6.553614 7.775782 12.471456 11.571428 2.180325 1.110249 2.807255 2.179775 4.248131 2.809214 5.237461 4.248520 7.664288 8.892342 10.108852 11.356584 2.535357 3.095792 1.776046 0.000000 4.139699 5.228443 9.949108 9.199462 2.178692 2.804686 1.109936 4.247663 2.185715 5.274679 2.773704 6.679114 5.145697 6.426949 7.592731 8.884492 2.534446 3.094637 3.127346 2.575422 0.000000 4.139888 5.224691 9.947826 9.200894 2.178608 2.805513 1.109956 4.247604 2.185905 5.275273 2.772599 6.678975 5.144068 6.426799 7.591509 8.884314 3.094570 2.533533 2.575496 3.129984 1.776733 0.000000 7.670520 9.388241 13.593081 12.304092 2.812423 2.181487 4.253661 1.110248 5.276257 2.179616 6.653678 2.802305 8.975249 9.957634 11.279032 12.340247 2.585541 3.135515 3.096378 2.536698 4.443863 4.785169 0.000000 7.670994 9.385777 13.592622 12.306207 2.812741 2.181427 4.253279 1.110255 5.276698 2.179552 6.653084 2.801779 8.974425 9.958051 11.278584 12.340794 3.137445 2.584946 2.536158 3.096384 4.784879 4.442334 1.775918 0.000000 2.651463 4.653907 8.439394 7.242786 2.816392 4.257375 2.187130 5.288066 1.106894 6.694993 2.161845 7.825245 3.974717 4.830455 6.148066 7.198088 2.586984 3.140576 4.791497 4.448603 2.541718 3.102441 5.172524 5.470559 0.000000 2.652674 4.651563 8.438887 7.244913 2.815080 4.257220 2.187208 5.286763 1.106903 6.694550 2.161933 7.823877 3.973979 4.831130 6.147643 7.198626 3.136739 2.586679 4.450241 4.791179 3.102368 2.543210 5.467390 5.171625 1.778994 0.000000 9.060199 10.339300 15.014993 14.019219 4.249611 2.807435 5.274968 2.178341 6.680379 1.109268 7.776720 2.181978 10.214152 11.409766 12.651962 13.869755 4.443103 4.784680 3.130621 2.577991 5.153410 5.451829 2.533172 3.093363 6.814807 7.042833 0.000000 9.060117 10.336463 15.014078 14.020671 4.249455 2.806926 5.274135 2.178302 6.680275 1.109290 7.775670 2.181931 10.212898 11.409651 12.651058 13.869778 4.784866 4.443384 2.577665 3.129389 5.449416 5.153159 3.093385 2.533367 7.043146 6.815564 1.774580 0.000000 2.120196 2.700255 7.426673 6.941637 4.272292 5.303577 2.833801 6.709933 2.201355 7.845960 1.106078 9.221457 2.701454 4.066387 5.100069 6.458543 4.804373 4.460215 5.185126 5.484925 3.162710 2.609645 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7.853367 2.198138 9.200691 1.106495 11.561612 12.565609 13.886144 14.950173 5.202034 5.497175 4.813466 4.472252 6.840404 7.068040 2.616509 3.164556 7.789005 7.988481 2.548061 3.108382 9.519117 9.350295 1.785529 1.787161 0.000000 2.496305 3.383445 4.071378 2.681789 7.191750 8.650857 6.212589 9.730643 4.704973 11.156556 3.991850 12.281334 2.221166 1.095286 2.143362 2.712504 7.134172 7.137040 8.902239 8.900368 6.558643 6.560387 9.691260 9.693355 4.608560 4.611318 11.347590 11.348965 4.453255 4.452020 12.292548 13.269831 12.292289 0.000000 4.059430 2.665163 2.509284 3.383203 8.995575 10.237368 7.658791 11.566300 6.441330 12.818785 5.117751 14.135723 2.711175 2.141950 1.094917 2.217678 9.132562 9.130919 10.290679 10.292975 7.736227 7.733400 11.676700 11.674867 6.618851 6.616999 12.859851 12.857631 5.160893 5.164516 14.262593 15.014921 14.265456 3.118974 0.000000 6.777320 6.074353 0.995565 2.408589 11.748514 13.140494 10.603118 14.318641 9.191263 15.694979 8.130446 16.886415 5.712698 4.418771 3.238227 1.970726 11.729860 11.730335 13.292412 13.292601 10.794307 10.793635 14.306691 14.306834 9.156932 9.156969 15.819002 15.818657 8.307155 8.308636 16.916447 17.846418 16.917750 4.662938 3.495993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20O4</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="1.567553"
                                 y3="-0.002631"
                                 z3="0.00207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.825516"
                                 y3="1.969743"
                                 z3="-0.002141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.555428"
                                 y3="0.013481"
                                 z3="-0.004046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.302403"
                                 y3="-1.950933"
                                 z3="0.003309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.429686"
                                 y3="-0.364836"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.786197"
                                 y3="0.375281"
                                 z3="0.002741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.216676"
                                 y3="0.592327"
                                 z3="0.002832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.002692"
                                 y3="-0.577543"
                                 z3="-0.002363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.86329"
                                 y3="-0.157316"
                                 z3="0.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.359065"
                                 y3="0.164146"
                                 z3="0.001836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.314674"
                                 y3="0.814936"
                                 z3="0.002491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.569755"
                                 y3="-0.793914"
                                 z3="-0.004127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.763562"
                                 y3="0.715138"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.915663"
                                 y3="-0.224328"
                                 z3="0.000872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.195833"
                                 y3="0.237841"
                                 z3="-0.001867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.34632"
                                 y3="-0.697537"
                                 z3="-0.000561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.373461"
                                 y3="-1.032175"
                                 z3="0.884098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.374074"
                                 y3="-1.02439"
                                 z3="-0.891881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.84153"
                                 y3="1.043952"
                                 z3="-0.881869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.841642"
                                 y3="1.034798"
                                 z3="0.894153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.275398"
                                 y3="1.252029"
                                 z3="0.893507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.27497"
                                 y3="1.258303"
                                 z3="-0.883215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.950071"
                                 y3="-1.246884"
                                 z3="0.881868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.950262"
                                 y3="-1.236983"
                                 z3="-0.894022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.795653"
                                 y3="-0.814528"
                                 z3="0.888827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.796228"
                                 y3="-0.810801"
                                 z3="-0.890163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.410887"
                                 y3="0.822622"
                                 z3="0.893013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.410558"
                                 y3="0.83312"
                                 z3="-0.881536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.326416"
                                 y3="1.465569"
                                 z3="-0.891907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.32566"
                                 y3="1.463047"
                                 z3="0.898714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-8.557171"
                                 y3="-1.442604"
                                 z3="-0.90044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-9.526312"
                                 y3="-0.239616"
                                 z3="-0.001805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.558497"
                                 y3="-1.452359"
                                 z3="0.885061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.70121"
                                 y3="-1.29841"
                                 z3="0.004009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.408227"
                                 y3="1.311955"
                                 z3="-0.005112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.315856"
                                 y3="-0.62909"
                                 z3="-0.00304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 20 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h8-9,13H,2-7,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4983490 0.0862179 0.0836941</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= 9316 NPrTT= 46756 LenC2= 6885 LenP2D= 21872.</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= 200 RedAO= T EigKep= 1.60D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 180 180 181 181 181 MxSgAt= 36 MxSgA2= 36.</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">-768.757204392680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.652189339902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105015052778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.995229899712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343040559810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.984650479325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010579420387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.136270430711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151619951386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.195449444730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059179014019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.195940263449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490818720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197187795042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001247531593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197212525557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024730515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197564846715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000352321158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197562079051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002767664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565219786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003140734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565276225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565310467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565314217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565315130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565315194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-769.197565315203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-769.197565315</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">7.654305517638e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.745196343087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.236036317816e+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=206217008.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141758 IEndB=      141758 NGot=  4160749568 MDV=  3958592761</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3958592761 LenY=  3958552320</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=  20100 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 4160749004 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=206085932.</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= 20100 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 8.56D-15 1.00D-09 XBig12= 3.09D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 8.56D-15 1.00D-09 XBig12= 1.83D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 8.56D-15 1.00D-09 XBig12= 6.89D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 3 Test12= 8.56D-15 1.00D-09 XBig12= 5.01D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.56D-15 1.00D-09 XBig12= 4.16D-08 1.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.56D-15 1.00D-09 XBig12= 8.23D-12 3.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.56D-15 1.00D-09 XBig12= 5.47D-16 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 498 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 153.71 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">235.131 -2.922 131.105 -0.062 -0.051 94.888</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.757 7.527 262.311 -0.190 -0.258 158.699</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">PT1079.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T18:15:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.82259 -18.81695 -18.77789 -18.77048 -10.05178 -10.04066 -9.96024 -9.94897 -9.94792 -9.90416 -9.90086 -9.89381 -9.89006 -9.88904 -9.88773 -9.87996 -1.02690 -1.01651 -0.94713 -0.93944 -0.75829 -0.73976 -0.71820 -0.68774 -0.65751 -0.63161 -0.59204 -0.55651 -0.53638 -0.52273 -0.51256 -0.49670 -0.49114 -0.45038 -0.43298 -0.42885 -0.42626 -0.41282 -0.41066 -0.40355 -0.38525 -0.38165 -0.37673 -0.37159 -0.35786 -0.35492 -0.34639 -0.32888 -0.32574 -0.32305 -0.30852 -0.29766 -0.29690 -0.28927 -0.28286 -0.28206 -0.27485 -0.27064 -0.26817 -0.26607 -0.24753 -0.23922</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.13233 -0.03292 0.02752 0.03057 0.04555 0.07725 0.07996 0.08826 0.09703 0.11144 0.11324 0.11651 0.12569 0.13301 0.13876 0.14743 0.14967 0.15415 0.15713 0.16043 0.17222 0.17666 0.17668 0.18193 0.18357 0.19150 0.19526 0.20623 0.20846 0.21582 0.22244 0.22583 0.23578 0.23682 0.24313 0.24648 0.26048 0.26461 0.26713 0.27829 0.28719 0.29376 0.30011 0.30344 0.31098 0.31241 0.31257 0.31635 0.33842 0.33870 0.35557 0.35652 0.36535 0.36703 0.38255 0.38380 0.38789 0.40497 0.42625 0.43607 0.44450 0.44907 0.46901 0.47783 0.48367 0.49191 0.49524 0.49714 0.51516 0.53969 0.55362 0.56021 0.57512 0.59238 0.62942 0.63844 0.69475 0.71139 0.73412 0.74042 0.74896 0.76270 0.77724 0.80591 0.82445 0.82958 0.84211 0.86184 0.88226 0.90356 0.91545 0.94397 0.95391 0.96139 0.97522 0.97797 0.98726 1.00690 1.01114 1.04152 1.05670 1.08357 1.09030 1.09971 1.10927 1.13052 1.14922 1.15748 1.15981 1.16688 1.18515 1.22070 1.24620 1.27908 1.30352 1.33933 1.41410 1.52361 1.54807 1.64044 1.69806 1.74735 22.26430 22.41523 22.47455 22.52082 22.53113 22.57341 22.60929 22.63948 22.66125 22.67465 22.68214 22.68504 41.44000 41.49998 41.51891 41.53926</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.263114 -0.240108 -0.418615 -0.235239 -0.378465 -0.370684 -0.376631 -0.353072 -0.392885 -0.356192 -0.293895 -0.695586 0.261006 -0.266321 -0.222629 0.179738 0.195367 0.195372 0.190431 0.190477 0.195679 0.195638 0.188756 0.188717 0.215841 0.215801 0.195302 0.195254 0.232641 0.232542 0.209982 0.216139 0.210005 0.287375 0.287814 0.383562</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.263114 -0.240108 -0.035052 -0.235239 0.012273 0.010225 0.014686 0.024401 0.038757 0.034363 0.171287 -0.059460 0.261006 0.021054 0.065185 0.179738</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.75950824e-01 -4.44260430e-02 -2.75185104e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35130522e+02 -2.92243728e+00 1.31105220e+02 -6.24435463e-02 -5.10553969e-02 9.48880099e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.4324 -0.0007 -0.0004 0.0009 4.6499 5.0545 16.5477 27.5653 38.2724</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">13.5716 27.4675 36.8773 41.5002 60.0279 70.2252 80.2951 99.9658 116.3127 125.2518 143.4161 148.9964 159.5720 159.9927 198.9024 232.3986 237.6916 259.9640 292.8329 333.9140 392.4796 447.8796 478.7712 533.4728 569.2561 575.2829 648.6103 704.7478 722.1760 728.5421 730.0716 752.7772 791.2155 858.4266 863.3041 890.0014 919.1309 934.2135 936.7935 958.8490 996.1255 1010.1267 1010.7790 1023.1068 1048.1120 1058.4381 1077.5962 1079.8162 1087.8911 1127.0224 1133.2592 1150.5607 1188.3056 1221.3907 1221.5406 1223.9395 1258.9171 1264.1718 1276.9392 1283.3574 1283.9498 1296.0332 1297.7188 1304.2649 1325.9291 1338.2829 1355.6337 1359.2128 1374.9775 1391.9306 1461.8865 1463.1594 1467.0838 1468.0986 1473.8014 1478.2858 1480.1658 1486.4131 1489.5232 1611.8818 1638.5929 1662.5111 2951.5578 2953.6427 2956.7305 2963.6752 2969.1221 2972.7261 2986.1052 2991.4356 2994.4418 3001.3668 3006.1312 3023.0468 3037.6309 3047.7087 3069.1749 3071.2983 3075.9842 3161.6494 3167.5810 3521.8495</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.5117 5.3550 2.0296 3.8101 5.3425 4.9952 1.6785 3.2358 2.1490 4.8711 2.2986 2.0545 2.8396 5.4761 4.4315 1.1335 3.2658 8.4899 4.0483 4.5482 3.7998 3.5057 3.1770 4.0677 1.7385 5.8775 1.8489 7.0627 1.0628 8.5033 1.0803 1.1102 1.1630 1.2093 8.2643 1.9368 2.1433 6.4484 1.1985 4.0559 4.5319 1.1123 1.0903 3.6161 3.1732 2.2415 2.4389 2.2502 2.3504 2.9970 2.6788 1.4639 1.6480 1.2940 1.4140 1.3799 1.2420 1.2943 1.1148 1.5980 1.0540 1.1157 1.0987 1.3436 2.2779 1.4328 1.6127 1.6236 1.5764 1.2184 1.0748 1.0741 1.0699 1.0802 1.0782 1.0420 1.0797 1.0873 1.0965 11.0327 8.6662 6.7013 1.0590 1.0589 1.0592 1.0591 1.0587 1.0366 1.0970 1.0599 1.0993 1.0566 1.1022 1.1042 1.1044 1.1045 1.1007 1.0993 1.1078 1.0969 1.0892 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0006 0.0024 0.0016 0.0039 0.0113 0.0145 0.0064 0.0191 0.0171 0.0450 0.0279 0.0269 0.0426 0.0826 0.1033 0.0361 0.1087 0.3380 0.2045 0.2988 0.3449 0.4143 0.4291 0.6821 0.3319 1.1461 0.4583 2.0667 0.3266 2.6592 0.3393 0.3707 0.4290 0.5251 3.6290 0.9039 1.0668 3.3158 0.6197 2.1970 2.6495 0.6687 0.6563 2.2301 2.0538 1.4795 1.6686 1.5459 1.6389 2.2428 2.0270 1.1417 1.3711 1.1373 1.2432 1.2179 1.1598 1.2187 1.0710 1.5507 1.0237 1.1041 1.0901 1.3466 2.3596 1.5119 1.7462 1.7673 1.7559 1.3909 1.3533 1.3548 1.3568 1.3718 1.3798 1.3417 1.3937 1.4153 1.4334 16.8888 13.7095 10.9129 5.4358 5.4428 5.4558 5.4811 5.4988 5.3973 5.7633 5.5883 5.8074 5.6078 5.8685 5.9453 6.0039 6.0447 6.1088 6.1094 6.1754 6.4602 6.4387 7.7766</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0086 0.0143 0.1253 1.6025 2.1242 0.4680 0.0341 0.0527 0.0600 2.1600 0.0163 0.0001 0.0078 0.6452 3.5836 0.0786 5.9318 0.1794 0.5375 16.6967 0.3010 15.5804 0.9540 24.4519 73.5949 39.9226 77.7996 1.9174 12.9735 41.7622 0.2013 3.5336 0.2707 0.4779 8.9511 3.8737 0.0073 85.3247 0.8784 71.2599 13.6962 6.7370 51.3729 13.4424 19.5258 248.6781 1.6307 7.5725 48.4861 2.4490 284.7064 1.5219 0.0013 0.0834 109.7548 0.1798 0.0013 1.6464 0.3293 187.8173 0.5145 0.1193 0.0676 3.4114 201.1067 7.8933 0.5979 0.1095 0.1374 11.4759 0.0301 0.0577 0.3251 0.1839 2.1378 12.4980 1.0054 1.7260 33.6404 181.8886 173.0157 3.8140 0.0053 2.1633 0.1153 17.6155 152.3733 36.6214 0.1139 16.3189 0.4634 35.7372 1.2423 0.0134 78.5804 45.3512 89.2964 54.2096 80.7295 0.1565 0.7290 52.8048</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,8,6,5,7,9,15,14,11,16,13,3,4,2,1/CRV:8.3,9.3,11.3,12.3,14.1,15.1/rA:36OO1OO1CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9;s10;s1s2;s13;s14;s3s4s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
