<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="-3.2778"
                        y3="0.5227"
                        z3="-0.5636"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5272"
                        y3="0.0913"
                        z3="1.3312"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2667"
                        y3="2.5050"
                        z3="-0.7867"/>
                  <atom elementType="C" id="a4" x3="0.1482" y3="1.9881" z3="0.1209"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4872"
                        y3="3.0196"
                        z3="-0.0134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0608"
                        y3="1.4627"
                        z3="-0.6549"/>
                  <atom elementType="C" id="a7" x3="3.1748" y3="2.0034" z3="0.9060"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2132"
                        y3="1.0193"
                        z3="0.2384"/>
                  <atom elementType="C" id="a9" x3="3.6322" y3="0.7698" z3="0.1853"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1874"
                        y3="-0.4648"
                        z3="0.4607"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6750"
                        y3="-1.6989"
                        z3="-0.2446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5407"
                        y3="-2.4432"
                        z3="-0.9572"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4703"
                        y3="-2.8954"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3818"
                        y3="0.0885"
                        z3="0.1162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.1759"
                        y3="-2.5658"
                        z3="-0.1217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.4151"
                        y3="-0.4030"
                        z3="-0.8515"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.8823"
                        y3="-2.9991"
                        z3="0.8377"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8775"
                        y3="3.3238"
                        z3="-1.4043"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5721"
                        y3="1.7133"
                        z3="-1.4811"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5191"
                        y3="1.1796"
                        z3="0.7594"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.1738"
                        y3="2.7975"
                        z3="0.7877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2191"
                        y3="3.3940"
                        z3="-0.7409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.1865"
                        y3="3.8848"
                        z3="0.5907"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7555"
                        y3="0.6237"
                        z3="-1.2928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4250"
                        y3="2.2362"
                        z3="-1.3432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0544"
                        y3="2.4800"
                        z3="1.3560"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5119"
                        y3="1.7487"
                        z3="1.7410"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5706"
                        y3="1.8705"
                        z3="0.8299"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8725"
                        y3="0.2324"
                        z3="0.9203"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3728"
                        y3="0.9092"
                        z3="-0.5984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4639"
                        y3="-0.5967"
                        z3="1.2612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4491"
                        y3="-1.4481"
                        z3="-0.9800"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1468"
                        y3="-2.3578"
                        z3="0.4950"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1190"
                        y3="-1.8063"
                        z3="-1.7450"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9553"
                        y3="-3.3285"
                        z3="-1.4539"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.7855"
                        y3="-3.5315"
                        z3="0.8210"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.1441"
                        y3="-1.9346"
                        z3="-0.9462"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7178"
                        y3="0.4106"
                        z3="-1.5154"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.2942"
                        y3="-0.7479"
                        z3="-0.2995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.0143"
                        y3="-1.2413"
                        z3="-1.4269"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.6597"
                        y3="-3.5570"
                        z3="0.3068"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.3451"
                        y3="-2.1255"
                        z3="1.3053"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.4856"
                        y3="-3.6397"
                        z3="1.6315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27800.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=000092457.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 14 14 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 10 30 11 31 12 32 33 13 34 35 15 36 16 17 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4224 1.3673 1.2237 1.5303 1.5338 1.097 1.0965 1.5296 1.095 1.097 1.5332 1.0978 1.0972 1.524 1.0973 1.0976 1.5001 1.097 1.0961 1.0964 1.0956 1.3409 1.0872 1.5027 1.087 1.5325 1.0968 1.0972 1.5038 1.0973 1.0965 1.341 1.0874 1.4986 1.4926 1.0866 1.0929 1.0938 1.0929 1.0943 1.0936 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 1 1 1 6 6 28 7 7 10 9 9 11 10 10 10 12 12 32 11 11 11 13 13 34 12 12 15 1 1 2 13 13 17 14 14 14 38 38 39 15 15 15 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 10 30 30 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 15 36 36 2 16 16 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">115.7771 113.3228 109.0688 109.5897 108.4064 109.8718 106.3328 113.1361 110.3444 109.0144 108.0517 109.2521 106.8448 115.902 108.11 108.9093 108.9317 108.3839 106.1794 113.5985 109.7294 109.7716 109.1889 108.7659 105.4623 113.1839 108.5197 109.8516 108.0513 111.0564 105.8657 109.6965 109.3448 109.4469 109.6839 109.7946 108.8566 123.8718 116.651 119.4761 123.5123 118.9312 117.5125 112.1445 110.8497 108.4417 108.765 109.8814 106.6075 112.1955 109.6573 108.8386 110.897 108.293 106.7807 123.8377 116.7685 119.3925 126.0776 109.8673 124.0551 123.7743 119.6298 116.5883 109.822 109.372 109.7963 108.5845 110.6571 108.5761 109.8653 110.0564 112.2794 108.3042 108.1175 108.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">14 14 14 8 8 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 7 7 30 30 9 9 9 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 36 36 1 1 1 2 2 2 13 13 13 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">8 8 8 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">6 28 29 2 16 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 10 30 10 30 10 30 11 31 11 31 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 15 36 15 36 15 36 17 37 17 37 38 39 40 38 39 40 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">179.9993 -59.6794 59.4785 -0.0087 179.977 -179.4064 -58.2197 58.8244 59.7399 -179.0734 -62.0294 -56.29 64.8966 -178.0593 59.0621 -178.3706 -63.4144 -179.7108 -57.1435 57.8127 -63.8986 58.6687 173.6248 -176.6883 60.7833 -54.6771 60.8388 -61.6896 -177.1499 -55.0525 -177.5809 66.9587 57.2388 177.17 -67.5229 -64.8939 55.0373 170.3444 179.9924 -60.0764 55.2307 -178.8227 61.0624 -58.513 -55.9966 -176.1116 64.313 58.6096 -61.5053 178.9193 -118.5902 61.7935 121.2112 -58.4052 5.516 -174.1003 -178.511 -0.9882 1.0951 178.6179 -120.2556 1.5229 118.2281 62.1889 -176.0325 -59.3274 -60.3451 63.3531 179.8277 176.6918 -59.61 56.8646 60.3419 -175.96 -59.4853 123.6357 -56.7867 0.6335 -179.7889 -116.2195 63.358 -179.0754 -0.1198 1.3575 -179.687 -60.9178 -179.9857 60.9723 119.0683 0.0004 -119.0417 -122.0254 118.8047 -1.6708 58.9899 -60.18 179.3445</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10630 LenP2D= 33326.</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= 222 RedAO= T EigKep= 1.82D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 53 out of a maximum of 225</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="123">0.00007 0.00162 0.00217 0.00244 0.00310 0.00395 0.00408 0.00468 0.00574 0.00631 0.01052 0.01303 0.01617 0.01643 0.01828 0.01956 0.02151 0.03055 0.03349 0.03633 0.03656 0.03919 0.04020 0.04132 0.04232 0.04629 0.04733 0.04812 0.04900 0.04988 0.05133 0.05371 0.05453 0.05512 0.05783 0.05940 0.07185 0.07302 0.07421 0.08143 0.08354 0.08450 0.08583 0.08603 0.09356 0.09470 0.09524 0.11205 0.12162 0.12182 0.12396 0.12743 0.13021 0.13152 0.13433 0.14192 0.15839 0.15938 0.15952 0.15997 0.16004 0.16073 0.16155 0.16474 0.16501 0.16594 0.20275 0.21178 0.21814 0.22008 0.22013 0.22173 0.22285 0.22554 0.22745 0.23076 0.23421 0.24674 0.27585 0.29093 0.29471 0.29553 0.29643 0.29748 0.30488 0.30899 0.32086 0.32294 0.32546 0.33215 0.33693 0.33808 0.33943 0.33971 0.33989 0.33997 0.34018 0.34020 0.34028 0.34058 0.34066 0.34091 0.34117 0.34177 0.34212 0.34291 0.34368 0.34418 0.34477 0.34548 0.34750 0.34854 0.35121 0.35152 0.35215 0.35244 0.37642 0.44746 0.55796 0.56967 0.65486 0.91619 1.48606</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.51180932D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00438551 0.00003983 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00003869 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.82813 2.63862 2.36769 2.92270 2.92456 2.09665 2.09440 2.92343 2.09433 2.09889 2.94596 2.09592 2.09719 2.89857 2.09155 2.09318 2.86433 2.09694 2.09159 2.08396 2.08840 2.56879 2.08474 2.86059 2.08127 2.95195 2.09301 2.09936 2.86525 2.09212 2.09978 2.56910 2.08427 2.86032 2.85743 2.08330 2.08175 2.07858 2.08868 2.09507 2.08894 2.08798 2.03828 1.98759 1.89683 1.90669 1.90145 1.90486 1.86232 1.96242 1.91655 1.90451 1.90471 1.91207 1.86081 1.99447 1.90477 1.90775 1.89316 1.90090 1.85789 1.94583 1.91291 1.91436 1.90826 1.90485 1.87627 1.97046 1.88598 1.91945 1.90841 1.91662 1.85933 1.94013 1.80813 1.89653 1.94858 1.94102 1.92469 2.19046 2.02164 2.07093 2.18248 2.07736 2.02322 1.97881 1.91532 1.91268 1.90561 1.88421 1.86347 1.98404 1.90931 1.87618 1.91627 1.90761 1.86644 2.18588 2.02356 2.07367 2.15414 1.92836 2.20063 2.19360 2.06446 2.02509 1.93334 1.91501 1.91065 1.92860 1.87821 1.89729 1.93481 1.93987 1.94409 1.85369 1.88267 1.90559 1.53374 -2.65438 -0.60780 0.02962 -3.10066 3.08910 -1.06980 0.96394 0.96620 3.09048 -1.15896 -1.05952 1.06476 3.09851 1.19218 -2.96827 -0.94284 -2.97066 -0.84793 1.17750 -0.94339 1.17935 -3.07841 -3.10642 1.06156 -0.99454 1.04576 -1.06945 -3.12554 -0.98556 -3.10077 1.12632 1.16823 -3.00207 -0.97905 -0.96088 1.15200 -3.10816 -2.97620 -0.86332 1.15971 3.05272 1.04312 -1.11479 -1.11255 -3.12215 1.00313 0.93529 -1.07431 3.05096 -1.98553 1.13704 2.19756 -0.96305 0.16332 -2.99730 3.12548 0.00101 0.00340 -3.12107 -2.07543 0.06039 2.10137 1.04951 -3.09785 -1.05687 -1.11144 1.03740 3.05808 3.03054 -1.10381 0.91687 1.01095 -3.12339 -1.10271 2.20879 -0.94604 0.06377 -3.09106 -1.97840 1.14995 3.11705 -0.01457 -0.01096 3.14060 -0.68963 -2.82361 1.37883 2.46364 0.32966 -1.75108 -1.99275 2.23301 0.10380 1.13907 -0.91835 -3.04757</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="215">2.82815 2.63848 2.36778 2.92269 2.92457 2.09665 2.09441 2.92346 2.09433 2.09889 2.94597 2.09592 2.09719 2.89857 2.09154 2.09317 2.86434 2.09693 2.09159 2.08395 2.08840 2.56879 2.08473 2.86058 2.08127 2.95196 2.09301 2.09937 2.86525 2.09212 2.09977 2.56910 2.08427 2.86028 2.85744 2.08330 2.08151 2.07868 2.08883 2.09508 2.08894 2.08798 2.03821 1.98756 1.89684 1.90670 1.90147 1.90484 1.86232 1.96246 1.91655 1.90450 1.90469 1.91207 1.86080 1.99443 1.90479 1.90775 1.89316 1.90092 1.85789 1.94575 1.91289 1.91437 1.90830 1.90489 1.87630 1.97046 1.88600 1.91945 1.90840 1.91662 1.85933 1.94022 1.80810 1.89649 1.94859 1.94098 1.92469 2.19046 2.02164 2.07093 2.18248 2.07737 2.02321 1.97883 1.91532 1.91268 1.90559 1.88422 1.86345 1.98405 1.90930 1.87617 1.91626 1.90761 1.86645 2.18588 2.02357 2.07366 2.15412 1.92871 2.20028 2.19362 2.06445 2.02508 1.93405 1.91490 1.91006 1.92918 1.87877 1.89609 1.93482 1.93988 1.94408 1.85370 1.88266 1.90559 1.53294 -2.65514 -0.60859 0.03009 -3.09935 3.08938 -1.06954 0.96419 0.96646 3.09073 -1.15873 -1.05928 1.06500 3.09873 1.19249 -2.96798 -0.94253 -2.97035 -0.84762 1.17783 -0.94307 1.17965 -3.07808 -3.10655 1.06145 -0.99467 1.04562 -1.06956 -3.12568 -0.98568 -3.10086 1.12621 1.16850 -3.00179 -0.97877 -0.96061 1.15228 -3.10788 -2.97595 -0.86306 1.15997 3.05294 1.04332 -1.11458 -1.11238 -3.12201 1.00328 0.93553 -1.07410 3.05119 -1.98540 1.13715 2.19767 -0.96296 0.16344 -2.99719 3.12551 0.00103 0.00344 -3.12104 -2.07552 0.06030 2.10127 1.04943 -3.09793 -1.05697 -1.11148 1.03736 3.05804 3.03049 -1.10385 0.91682 1.01093 -3.12342 -1.10274 2.20836 -0.94644 0.06334 -3.09146 -1.97884 1.14955 3.11708 -0.01452 -0.01096 3.14063 -0.67112 -2.80624 1.39810 2.48302 0.34791 -1.73095 -1.99260 2.23314 0.10393 1.13920 -0.91825 -3.04745</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">0.000023 0.000005 0.038919 0.004386</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.918949e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 14 14 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 10 30 11 31 12 32 33 13 34 35 15 36 16 17 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4966 1.3963 1.2529 1.5466 1.5476 1.1095 1.1083 1.547 1.1083 1.1107 1.5589 1.1091 1.1098 1.5339 1.1068 1.1077 1.5157 1.1097 1.1068 1.1028 1.1051 1.3593 1.1032 1.5138 1.1014 1.5621 1.1076 1.1109 1.5162 1.1071 1.1112 1.3595 1.1029 1.5136 1.5121 1.1024 1.1016 1.0999 1.1053 1.1087 1.1054 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 1 1 1 6 6 28 7 7 10 9 9 11 10 10 10 12 12 32 11 11 11 13 13 34 12 12 15 1 1 2 13 13 17 14 14 14 38 38 39 15 15 15 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 10 30 30 11 31 31 12 32 33 32 33 33 13 34 35 34 35 35 15 36 36 2 16 16 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">116.785 113.8807 108.6801 109.2453 108.9448 109.1403 106.7032 112.4382 109.8104 109.1204 109.132 109.5535 106.6168 114.2747 109.1354 109.3063 108.47 108.9137 106.449 111.488 109.6019 109.685 109.3355 109.1397 107.5025 112.8991 108.0586 109.9766 109.3438 109.8144 106.5316 111.1611 103.5982 108.6629 111.6455 111.2122 110.2764 125.5041 115.8314 118.6558 125.0471 119.0241 115.9221 113.3774 109.74 109.5886 109.1833 107.9573 106.7688 113.6771 109.3951 107.4974 109.794 109.2977 106.9393 125.2417 115.9416 118.8125 123.4232 110.4866 126.0866 125.6839 118.2849 116.0289 110.772 109.7218 109.4722 110.5008 107.6135 108.7068 110.8565 111.1466 111.3879 106.2086 107.8693 109.1822</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">14 14 14 8 8 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 7 7 30 30 9 9 9 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 36 36 1 1 1 2 2 2 13 13 13 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 8 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 28 29 2 16 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 10 30 10 30 10 30 11 31 11 31 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 15 36 15 36 15 36 17 37 17 37 38 39 40 38 39 40 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">87.877 -152.0848 -34.8245 1.6973 -177.6547 176.9927 -61.2952 55.2298 55.3592 177.0713 -66.4037 -60.7058 61.0063 177.5313 68.3069 -170.0693 -54.0207 -170.2065 -48.5826 67.466 -54.0524 67.5715 -176.3799 -177.9849 60.8227 -56.9827 59.9177 -61.2748 -179.0801 -56.4687 -177.6611 64.5335 66.9345 -172.0061 -56.0954 -55.0546 66.0048 -178.0845 -170.5239 -49.4645 66.4462 174.9081 59.7666 -63.8726 -63.7443 -178.8859 57.475 53.5881 -61.5534 174.8074 -113.7625 65.1476 125.911 -55.1789 9.3575 -171.7324 179.0769 0.0581 0.1949 -178.824 -118.9136 3.4604 120.3999 60.1326 -177.4935 -60.554 -63.6807 59.4389 175.2153 173.6369 -63.2435 52.5329 57.9234 -178.957 -63.1806 126.5545 -54.2039 3.6535 -177.1049 -113.3542 65.8875 178.5937 -0.8349 -0.628 179.9434 -39.513 -161.7811 79.0011 141.1562 18.8881 -100.3297 -114.1762 127.9423 5.9473 65.2639 -52.6176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-3.2778"
                                 y3="0.5227"
                                 z3="-0.5636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.5272"
                                 y3="0.0913"
                                 z3="1.3312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.2667"
                                 y3="2.5050"
                                 z3="-0.7867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.1482" y3="1.9881" z3="0.1209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4872"
                                 y3="3.0196"
                                 z3="-0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0608"
                                 y3="1.4627"
                                 z3="-0.6549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.1748" y3="2.0034" z3="0.9060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2132"
                                 y3="1.0193"
                                 z3="0.2384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.6322" y3="0.7698" z3="0.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1874"
                                 y3="-0.4648"
                                 z3="0.4607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6750"
                                 y3="-1.6989"
                                 z3="-0.2446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5407"
                                 y3="-2.4432"
                                 z3="-0.9572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.4703"
                                 y3="-2.8954"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3818"
                                 y3="0.0885"
                                 z3="0.1162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1759"
                                 y3="-2.5658"
                                 z3="-0.1217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.4151"
                                 y3="-0.4030"
                                 z3="-0.8515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.8823"
                                 y3="-2.9991"
                                 z3="0.8377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.8775"
                                 y3="3.3238"
                                 z3="-1.4043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.5721"
                                 y3="1.7133"
                                 z3="-1.4811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.5191"
                                 y3="1.1796"
                                 z3="0.7594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.1738"
                                 y3="2.7975"
                                 z3="0.7877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.2191"
                                 y3="3.3940"
                                 z3="-0.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.1865"
                                 y3="3.8848"
                                 z3="0.5907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.7555"
                                 y3="0.6237"
                                 z3="-1.2928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.4250"
                                 y3="2.2362"
                                 z3="-1.3432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0544"
                                 y3="2.4800"
                                 z3="1.3560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5119"
                                 y3="1.7487"
                                 z3="1.7410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.5706"
                                 y3="1.8705"
                                 z3="0.8299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8725"
                                 y3="0.2324"
                                 z3="0.9203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3728"
                                 y3="0.9092"
                                 z3="-0.5984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.4639"
                                 y3="-0.5967"
                                 z3="1.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.4491"
                                 y3="-1.4481"
                                 z3="-0.9800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1468"
                                 y3="-2.3578"
                                 z3="0.4950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.1190"
                                 y3="-1.8063"
                                 z3="-1.7450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.9553"
                                 y3="-3.3285"
                                 z3="-1.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.7855"
                                 y3="-3.5315"
                                 z3="0.8210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.1441"
                                 y3="-1.9346"
                                 z3="-0.9462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7178"
                                 y3="0.4106"
                                 z3="-1.5154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.2942"
                                 y3="-0.7479"
                                 z3="-0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.0143"
                                 y3="-1.2413"
                                 z3="-1.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.6597"
                                 y3="-3.5570"
                                 z3="0.3068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.3451"
                                 y3="-2.1255"
                                 z3="1.3053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.4856"
                                 y3="-3.6397"
                                 z3="1.6315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5086575 0.2213314 0.1668504</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13231 0.85934 0.94948 0.86762 1.03761 1.22161 1.20066 0.16630 0.40094 0.37976 1.13249 0.85920 0.97535 0.84237 1.26458 1.05637 1.07653 0.42701 0.38641 0.20860 1.17426 0.81421 0.72468 0.61313 0.87045 0.91709 0.88702 0.06783 0.14657 0.15358 1.17424 0.81424 0.72422 0.60603 0.87258 0.91863 0.89008 0.07197 0.16393 0.14405 1.17428 0.81421 0.72568 0.61432 0.88507 0.88742 0.89423 0.12861 0.16321 0.13116 1.17423 0.81416 0.72411 0.61501 0.87247 0.92487 0.88847 0.07406 0.17868 0.13799 1.17424 0.81420 0.72666 0.63389 0.91199 0.88535 0.89421 0.17586 0.10894 0.15346 1.17431 0.81416 0.74542 0.60184 0.80453 0.94484 0.87657 0.04015 0.18865 0.10189 1.17444 0.81404 0.75599 0.46920 0.83186 0.92038 0.84446 0.20228 0.02029 0.18444 1.17444 0.81405 0.75864 0.45813 0.83414 0.91740 0.84536 0.16188 -0.00568 0.17805 1.17425 0.81420 0.72754 0.63909 0.88839 0.89426 0.90478 0.14828 0.14517 0.16399 1.17426 0.81420 0.72880 0.62678 0.88462 0.91048 0.88959 0.11434 0.17224 0.14279 1.17444 0.81407 0.75741 0.45425 0.92073 0.81506 0.85957 0.01470 0.21400 0.15384 1.17458 0.81405 0.81174 0.19025 0.83173 0.75014 0.88666 0.07451 0.13771 0.06297 1.17443 0.81414 0.75826 0.45420 0.92052 0.81504 0.86154 0.02905 0.19823 0.14470 1.17413 0.81429 0.72847 0.70078 0.90803 0.93299 0.92311 0.18099 0.20577 0.19515 1.17418 0.81432 0.72848 0.69835 0.91483 0.92230 0.90733 0.19013 0.20874 0.18229 0.51934 0.28746 0.51790 0.27003 0.52033 0.26203 0.51863 0.28761 0.51958 0.27622 0.51922 0.27692 0.51690 0.27249 0.51698 0.27440 0.51659 0.28037 0.51936 0.26545 0.51793 0.25604 0.51895 0.26193 0.52270 0.24071 0.52096 0.24070 0.51848 0.26875 0.51634 0.27788 0.51701 0.26688 0.51694 0.27434 0.52194 0.24360 0.52212 0.25542 0.50805 0.24655 0.50854 0.24833 0.50811 0.24709 0.51253 0.26485 0.51398 0.26282 0.51437 0.26154</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3104 0.3668 -1.6951</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1737</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3993 -101.1590 -109.6297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6320 8.3634 -0.5744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3366 4.9036 -3.5670 0.6320 8.3634 -0.5744</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.6378 9.1518 -2.4224 -3.4992 -9.4117 -65.7263 16.4815 -1.7896 9.6176 -2.6558</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5621.2137 -2564.2723 -483.0410 2.9183 207.2271 -50.9076 -23.2227 8.3675 2.9106 -1313.1036 -1125.6740 -493.2600 8.0300 5.8332 -13.5706</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="-3.754389"
                                 y3="1.332393"
                                 z3="-0.07085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.286108"
                                 y3="-0.908442"
                                 z3="0.383144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.153429"
                                 y3="2.330254"
                                 z3="-0.84761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.006172"
                                 y3="2.274092"
                                 z3="0.174264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.460883"
                                 y3="2.932308"
                                 z3="-0.279107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.316357"
                                 y3="1.736496"
                                 z3="-0.448358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.158521"
                                 y3="2.047453"
                                 z3="0.79821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.463646"
                                 y3="1.736662"
                                 z3="0.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.698586"
                                 y3="0.748115"
                                 z3="0.234722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.246084"
                                 y3="-0.495538"
                                 z3="0.54518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.780179"
                                 y3="-1.785846"
                                 z3="-0.039034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.705616"
                                 y3="-2.60099"
                                 z3="-0.827082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.557041"
                                 y3="-3.087219"
                                 z3="0.035066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.036043"
                                 y3="-0.03462"
                                 z3="-0.11068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.239195"
                                 y3="-2.869473"
                                 z3="-0.218176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.34061"
                                 y3="-0.285795"
                                 z3="-0.835969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.914882"
                                 y3="-3.37479"
                                 z3="0.617986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.828927"
                                 y3="2.933313"
                                 z3="-1.720541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.357839"
                                 y3="1.308318"
                                 z3="-1.224725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.279088"
                                 y3="1.631722"
                                 z3="1.031149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.179557"
                                 y3="3.291744"
                                 z3="0.584072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.174856"
                                 y3="3.101706"
                                 z3="-1.110782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.245858"
                                 y3="3.92927"
                                 z3="0.158444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.155736"
                                 y3="0.706153"
                                 z3="-0.819306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.601182"
                                 y3="2.362534"
                                 z3="-1.316613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.993002"
                                 y3="2.632992"
                                 z3="1.236516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.455005"
                                 y3="1.833909"
                                 z3="1.625568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.669597"
                                 y3="2.750986"
                                 z3="0.950309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.254148"
                                 y3="1.048124"
                                 z3="1.408356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.515736"
                                 y3="0.845635"
                                 z3="-0.499985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.417355"
                                 y3="-0.59883"
                                 z3="1.263185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.634907"
                                 y3="-1.567676"
                                 z3="-0.708778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.169172"
                                 y3="-2.431344"
                                 z3="0.777173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.314695"
                                 y3="-1.985098"
                                 z3="-1.659866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.217766"
                                 y3="-3.475068"
                                 z3="-1.283539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.837331"
                                 y3="-3.672251"
                                 z3="0.927071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.031107"
                                 y3="-2.282827"
                                 z3="-1.111564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.087001"
                                 y3="0.48102"
                                 z3="-0.574333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.716084"
                                 y3="-1.289402"
                                 z3="-0.587665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.172267"
                                 y3="-0.230177"
                                 z3="-1.926937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.52057"
                                 y3="-4.110386"
                                 z3="0.051261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.601978"
                                 y3="-2.552029"
                                 z3="0.888022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.558633"
                                 y3="-3.867798"
                                 z3="1.540408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.333825 0.000000 5.068113 5.631466 0.000000 3.872468 4.574946 1.546627 0.000000 6.421270 6.943907 1.547611 2.593290 0.000000 2.499963 3.401031 2.571341 1.547014 3.965621 0.000000 7.003921 7.102313 2.609424 3.233567 1.558935 4.655659 0.000000 1.496581 2.776297 3.929931 2.546445 5.138193 1.533856 5.635386 0.000000 7.482085 7.179983 3.186288 4.007180 2.562544 5.156855 1.515741 6.250003 0.000000 7.261367 6.547234 3.782085 4.287843 3.611941 5.175419 2.557049 6.130607 1.359343 0.000000 8.154394 7.133056 4.949333 5.555633 4.905014 6.208794 3.972609 7.194719 2.550012 1.513757 0.000000 7.600990 6.342722 5.169804 5.667708 5.565749 5.927350 4.945172 6.891117 3.651016 2.570630 1.562103 0.000000 6.910534 5.322060 5.503730 5.586293 6.095108 5.635454 5.432494 6.302507 4.397256 3.135266 2.577092 1.516227 0.000000 1.396295 1.252928 5.750333 4.653086 7.144304 3.263062 7.544725 2.464303 7.781804 7.326116 8.010322 7.249100 6.373554 0.000000 5.798801 4.078602 5.316877 5.164347 6.212912 4.866999 5.807897 5.398387 5.025877 3.906362 3.707413 2.554620 1.359508 5.130849 0.000000 2.391660 2.468786 7.001172 6.002485 8.457516 4.520456 8.963806 3.787237 9.160918 8.699591 9.277611 8.372691 7.495617 1.513614 6.179910 0.000000 5.540294 3.429393 6.242869 5.738685 7.209719 5.236746 6.784233 5.341156 6.199139 5.060537 5.000002 3.974292 2.555953 4.629183 1.512087 5.589538 0.000000 5.127496 6.009833 1.109500 2.173074 2.177387 2.766418 3.543425 4.185477 4.102815 4.767931 5.814450 5.911746 6.313408 5.921843 6.023057 7.014865 6.949946 0.000000 5.240886 5.391244 1.108311 2.179545 2.179047 2.817340 2.807320 4.243487 2.814767 3.154668 4.104564 4.154192 4.576844 5.669087 4.440545 6.896488 5.521987 1.779380 0.000000 4.192009 4.425264 2.186814 1.108272 2.858063 2.178385 2.918601 2.783260 3.620501 3.682997 5.008264 5.220815 4.989363 4.764538 4.671526 6.224468 5.163470 3.093261 2.521361 0.000000 4.128850 5.228058 2.179686 1.110685 2.801106 2.185640 3.568877 2.763250 4.651031 5.106862 6.469134 6.711177 6.633879 5.140026 6.227323 6.438305 6.707050 2.541015 3.093431 1.779300 0.000000 7.226782 7.749656 2.179579 3.529196 1.109116 4.740633 2.180817 6.039874 2.761171 3.960738 5.040161 5.728997 6.498699 7.926779 6.713407 9.168635 7.852362 2.429721 2.555538 3.890269 3.763075 0.000000 6.542119 7.352320 2.182292 2.794907 1.109783 4.226801 2.187119 5.211151 3.497997 4.552905 5.920785 6.620192 7.051299 7.432842 7.098694 8.735568 7.971873 2.555427 3.093724 3.147782 2.543667 1.777311 0.000000 2.775854 2.931090 2.823252 2.183372 4.281064 1.106801 4.798777 2.168390 4.967613 4.762552 5.584097 5.084023 4.741179 3.057298 3.884880 4.300862 4.333349 3.116305 2.616300 2.517852 3.099625 4.957586 4.786995 0.000000 2.692474 4.053077 2.794439 2.185084 4.231009 1.107662 5.217905 2.166503 5.753306 5.927127 6.913777 6.589743 6.442144 3.623420 5.653976 4.607384 6.093485 2.528711 3.142550 3.095398 2.548932 4.837281 4.407968 1.785871 0.000000 7.963846 8.139745 3.535308 4.153382 2.175797 5.641968 1.109651 6.552584 2.154770 3.289914 4.604178 5.771514 6.332314 8.567185 6.817941 9.996541 7.782246 4.341169 3.841426 3.851997 4.274329 2.529597 2.427980 5.869294 6.155203 0.000000 6.456464 6.482629 2.838497 2.890923 2.198704 4.305093 1.106823 5.031644 2.158679 2.686888 4.198763 5.074113 5.249146 6.974214 5.516430 8.445349 6.285053 3.879338 3.099062 2.264692 3.186050 3.100501 2.566464 4.504075 5.038703 1.776326 0.000000 2.057170 3.754088 4.245592 2.814872 5.278840 2.194702 5.872397 1.102784 6.713964 6.760128 7.947406 7.790743 7.265451 3.279097 6.435526 4.421216 6.380799 4.405264 4.799198 3.155000 2.574266 6.207151 5.116356 3.099138 2.536009 6.669787 5.249623 0.000000 2.125931 2.438063 4.283086 2.842425 5.350626 2.191049 5.537863 1.105133 6.074740 5.777588 6.821982 6.550762 5.788968 2.579720 4.920359 4.042596 4.688335 4.780093 4.477417 2.626815 3.164996 6.327507 5.487563 2.507176 3.095076 6.447343 4.779201 1.811669 0.000000 8.295545 8.045215 3.691889 4.789860 2.936906 5.899967 2.229734 7.116877 1.103195 2.122058 2.770959 3.906757 4.950505 8.605774 5.671882 9.926761 6.968031 4.409163 3.272864 4.572909 5.404111 2.694603 3.885188 5.682167 6.354885 2.546239 3.121102 7.573818 7.036626 0.000000 6.603007 5.779259 3.825245 3.913172 3.853504 4.724800 2.787175 5.455238 2.124511 1.101359 2.227571 2.908772 2.905254 6.622099 3.477734 8.043039 4.384751 4.888943 3.309001 3.098611 4.726702 4.461333 4.664071 4.336673 5.619046 3.595559 2.459869 6.098872 4.955449 3.098136 0.000000 8.899306 8.023053 5.228176 6.089217 5.016060 6.811969 4.185677 7.933639 2.670164 2.156553 1.107572 2.191780 3.512204 8.825722 4.610602 10.058347 5.985493 5.980640 4.390526 5.677734 6.961645 4.908817 6.056075 6.222063 7.396271 4.673524 4.666040 8.646340 7.667057 2.425256 3.121673 0.000000 8.812927 7.619429 5.865786 6.319662 5.727368 6.997417 4.591458 7.836428 3.259549 2.157141 1.110936 2.178168 2.793587 8.594075 4.077671 9.881375 5.173301 6.795246 5.088837 5.630787 7.190443 5.930234 6.673783 6.383360 7.788594 5.088176 4.674454 8.582266 7.332403 3.534095 2.581313 1.780698 0.000000 7.096795 6.058224 4.542088 5.185668 5.109672 5.338778 4.797463 6.454069 3.602093 2.819309 2.194184 1.107100 2.159052 6.821746 2.677366 7.884804 4.189275 5.138283 3.457095 4.946377 6.253128 5.188154 6.187951 4.471382 5.861213 5.703727 5.039700 7.354364 6.284008 3.768681 3.236743 2.542085 3.094735 0.000000 8.555305 7.187892 6.176835 6.750690 6.529642 6.958175 5.902155 7.929380 4.513488 3.496085 2.172227 1.111154 2.155726 8.113571 3.220812 9.144265 4.550235 6.853092 5.132599 6.330317 7.798687 6.579182 7.605797 6.068413 7.569739 6.652824 6.101634 8.855217 7.592590 4.578991 3.924182 2.444746 2.498213 1.782462 0.000000 7.570313 5.846719 6.296609 6.270902 6.742691 6.410312 5.871726 6.919715 4.845952 3.495988 2.875159 2.231271 1.102949 6.986115 2.123695 8.130143 2.785443 7.187504 5.446669 5.529112 7.258286 7.199188 7.651196 5.583789 7.299049 6.670739 5.584551 7.846713 6.265283 5.442576 3.145682 3.864152 2.645714 3.125157 2.613672 0.000000 5.292989 3.836420 4.770044 4.734923 5.839575 4.271612 5.707215 4.990009 4.990963 4.084016 3.990390 2.769803 2.117551 4.700608 1.102433 5.679341 2.228179 5.321526 3.852051 4.473381 5.828642 6.266690 6.737036 3.206900 4.907806 6.772903 5.533549 6.045844 4.731506 5.552935 3.803978 4.737655 4.607791 2.427358 3.464995 3.094768 0.000000 2.533655 3.269918 7.477846 6.383728 8.897319 4.934687 9.477197 4.001768 9.822608 9.450579 10.138366 9.320557 8.457841 2.165014 7.167524 1.101616 6.560465 7.426816 7.518848 6.665491 6.643791 9.640424 9.047869 4.942476 4.920736 10.465019 8.923885 4.376749 4.352404 10.609265 8.767361 10.916710 10.746977 8.823186 10.135694 9.071874 6.678422 0.000000 3.314989 2.644312 7.769150 6.773634 9.207651 5.341635 9.581956 4.590742 9.667668 9.068297 9.525044 8.526583 7.517865 2.150472 6.172398 1.099937 5.371590 7.870953 7.562697 6.862624 7.281002 9.929970 9.549018 4.983239 5.549812 10.629166 9.023312 5.288779 4.629593 10.452570 8.369909 10.355440 10.044158 8.131852 9.223614 8.063899 5.794854 1.808908 0.000000 2.810170 3.058449 6.909066 6.113505 8.425059 4.574061 9.056271 4.175916 9.182693 8.777836 9.280656 8.300088 7.569394 2.151287 6.258567 1.105280 5.872865 6.787091 6.745543 6.475662 6.605773 9.024523 8.756620 4.270372 4.455029 10.109764 8.663487 4.840376 4.612336 9.851445 8.241065 9.972637 9.970949 7.694522 9.018643 8.314306 5.595509 1.781032 1.792022 0.000000 5.884616 3.671474 7.031365 6.562781 8.096954 5.871742 7.769866 5.945263 7.132901 6.002672 5.788746 4.572790 3.243274 4.792254 2.170077 5.477899 1.108665 7.633684 6.267035 6.096782 7.541468 8.683988 8.878826 4.908161 6.616364 8.790760 7.322450 7.014769 5.384243 7.829624 5.413598 6.703204 5.976563 4.706811 4.963583 3.497786 2.628808 6.505741 5.095932 5.683676 0.000000 4.543241 2.406777 5.868677 5.132981 6.924375 4.500993 6.620094 4.385963 6.278035 5.277347 5.514896 4.636738 3.315624 3.641350 2.171258 4.699504 1.105421 6.542391 5.303441 4.589407 6.022072 7.666686 7.572672 3.705381 5.386403 7.636078 6.019927 5.409774 3.695562 7.134221 4.484503 6.512869 5.773476 4.706747 5.366340 3.617356 2.557039 5.608324 4.549478 5.105091 1.770671 0.000000 6.312765 4.187621 6.859274 6.316200 7.659605 5.994785 7.025545 5.998444 6.413686 5.180587 5.065022 4.226716 2.711352 5.432470 2.173890 6.430025 1.104913 7.669044 6.173410 5.586218 7.233071 8.339168 8.400552 5.181294 6.933002 7.941662 6.449707 6.972280 5.201779 7.220033 4.429392 6.109194 4.999807 4.694925 4.731818 2.480940 3.134226 7.344876 6.146229 6.822051 1.789338 1.801506 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4534968 0.2337569 0.1626895</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= 215 215 215 215 215 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10590 LenP2D= 32911.</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= 222 RedAO= T EigKep= 1.80D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43.</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">-736.130079230079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.200787533932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070708303853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.468661952564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267874418632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-735.363983315805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.104678636759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.483725091107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.119741775302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.604126546534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120401455427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.605998743415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001872196882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606259724006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260980590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606286007457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026283452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606504560663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218553206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606502980394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001580270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505163867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002183473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505128292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505177408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505180048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505180158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.606505180166</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">-736.606505180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.337666995233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.122455700779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.448089583779e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   402653184 MDV=    96116152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116152 LenY=    96066427</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=  24753 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">5.15565836e-01 1.44313163e-01 -6.66905985e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004758067 -0.003510294 -0.022838945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004563168 0.004134751 0.044042538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519528 -0.001850151 0.002756655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004421480 -0.001939765 0.000459510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196241 0.005540276 -0.003649189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004290884 -0.000178237 -0.008326006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116078 0.000014008 0.000156058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030793908 0.014550962 0.013806629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225148 0.009703998 0.004553752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006853509 -0.009151728 -0.002661446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114398 0.003116021 0.001784434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002340769 -0.007522894 0.001178480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008169860 0.002246961 -0.009697133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021061686 -0.010573470 -0.030678523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005775730 -0.000914537 0.005580660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007390906 -0.003102985 0.001620983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002467471 -0.001378608 -0.000830213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003038223 0.005684954 -0.004762182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002328076 -0.006310074 -0.003828242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004530656 -0.005009203 0.005062062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791126 0.006222828 0.006114289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005487454 0.002904776 -0.004600462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007663 0.006746153 0.004218295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487366 -0.006301504 -0.003150614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002778409 0.005779001 -0.004045869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005777187 0.006003337 0.003868293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003885143 -0.004277621 0.004302845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125757 0.003648772 0.006871700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001103276 -0.004166412 0.007606773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005946225 0.001790267 -0.007516868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006738887 -0.002720369 0.005054535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005292362 0.003632122 -0.002992575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889972 -0.007598301 0.004312516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511107 0.003564359 -0.002994336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004997511 -0.006592783 -0.005133295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003403593 -0.005008304 0.007244566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095250 0.005730801 -0.007551837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275426 0.002315659 -0.007909794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003177768 -0.001217582 0.002622581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760166 -0.002494431 -0.007661283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008754836 -0.003476086 -0.001228632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007176218 0.005394209 0.004606970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002796475 -0.003428875 0.004232319</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044042538</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007870986</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621044802253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621108503976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063701723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621249555811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141051835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242176192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007379619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250067062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007890870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250398043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250425309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250425965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250426016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621250426027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-736.621250426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.326924504672e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.085899760677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430749288838e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   402653184 MDV=    96116152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116152 LenY=    96066427</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.803084 -18.759756 -10.030360 -9.951016 -9.908263 -9.896279 -9.893249 -9.889880 -9.889734 -9.889640 -9.888690 -9.888436 -9.887028 -9.886011 -9.884830 -9.882126 -9.866821 -1.004776 -0.928136 -0.736457 -0.725680 -0.711541 -0.693629 -0.679976 -0.657272 -0.630485 -0.601476 -0.577991 -0.545956 -0.529024 -0.504736 -0.493599 -0.482403 -0.473579 -0.448577 -0.425747 -0.417880 -0.411466 -0.404885 -0.399501 -0.388861 -0.382949 -0.374828 -0.364487 -0.363708 -0.359157 -0.348005 -0.343991 -0.338078 -0.332245 -0.323762 -0.318870 -0.314236 -0.304208 -0.300387 -0.293273 -0.291109 -0.285722 -0.282337 -0.274390 -0.271392 -0.269498 -0.250643 -0.228063 -0.204787 -0.192147 -0.045076 -0.009040 0.001954 0.048839 0.077183 0.087096 0.091480 0.104045 0.108185 0.109803 0.120224 0.123151 0.129053 0.131232 0.135124 0.135572 0.142697 0.149372 0.151827 0.153860 0.159667 0.161659 0.166905 0.171290 0.174037 0.176602 0.180608 0.182807 0.185839 0.193577 0.197331 0.203042 0.205294 0.205570 0.215454 0.218941 0.221793 0.228571 0.235166 0.237854 0.247854 0.254643 0.260191 0.265070 0.273762 0.278605 0.282419 0.293825 0.298695 0.300286 0.302672 0.312543 0.318777 0.321726 0.331977 0.341227 0.347825 0.349160 0.358060 0.368644 0.371725 0.372685 0.378695 0.383118 0.394977 0.402110 0.410015 0.416886 0.436262 0.437564 0.445467 0.450160 0.461668 0.469455 0.478323 0.496016 0.497956 0.514424 0.516906 0.522334 0.533758 0.551625 0.568621 0.583086 0.598705 0.608541 0.617760 0.623999 0.648947 0.674322 0.679719 0.711611 0.739100 0.769661 0.800175 0.840133 0.850673 0.861439 0.865302 0.876510 0.889958 0.905419 0.909275 0.935505 0.953079 0.978508 0.990869 0.995363 1.009182 1.016112 1.033564 1.036916 1.056484 1.074541 1.076646 1.088044 1.095753 1.105447 1.123008 1.133753 1.134381 1.149993 1.172468 1.177976 1.211637 1.241560 1.252098 1.266989 1.283937 1.319399 1.324676 1.343674 1.355486 1.378478 1.387622 1.393983 1.453153 1.660455 1.723843 22.367122 22.397237 22.448084 22.484772 22.557470 22.588024 22.605766 22.610658 22.642927 22.663974 22.671595 22.675331 22.682148 22.734817 22.751910 41.502688 41.529951</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT16575.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T01:12:40.000+02:00</scalar>
               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.46639288e-01 7.13914869e-01 -3.11573932e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6269 1.8146 -0.7919</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0768</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.7894 -106.0569 -104.3392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7085 1.5663 1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9391 -3.3284 -1.6108 -0.7085 1.5663 1.1651</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.5713 24.2287 6.1939 3.8227 -10.9298 -27.7331 -16.4323 1.9008 13.1499 -9.7518</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5163.3402 -3031.3983 -382.6409 138.1139 -54.0957 74.3200 -13.5118 -68.0096 1.5705 -1420.3014 -983.7886 -557.3855 31.7544 -17.7875 19.1642</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">-736.6212504</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.123E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.166E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6721191,-2.4745656,-1.1975535,-0.5267628,1.1645275,0.8661953</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2466393 0.7139149 -0.3115739</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="-3.75438938"
                        y3="1.33239287"
                        z3="-0.07085039">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001311 -0.000009825 0.000011286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017567 -0.000014680 -0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004273 -0.000001711 0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005683 0.000001274 -0.000003793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001637 0.000003747 -0.000006457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001715 -0.000003857 -0.000006747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000894 0.000000390 -0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008598 -0.000004290 -0.000016116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001968 0.000005575 -0.000000505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003341 -0.000001372 -0.000002750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000716 0.000010297 0.000005969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004053 -0.000004248 0.000001057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004630 0.000000483 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024352 0.000015121 0.000018347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000427 0.000001243 0.000007460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020999 -0.000004503 0.000058267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003390 0.000000433 0.000006554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001225 -0.000000825 -0.000004447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000470 -0.000000515 -0.000001180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000933 0.000001254 -0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001363 0.000000430 -0.000005016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002074 -0.000000599 -0.000004943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001800 0.000000789 -0.000005414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000079 -0.000001459 0.000000916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001268 -0.000002685 0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000687 0.000004139 -0.000005292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000462 0.000003038 -0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000920 0.000000316 -0.000001731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000072 0.000000474 -0.000002659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001490 0.000000275 -0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000037 0.000001456 -0.000001182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000301 0.000000008 -0.000001423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002769 0.000002397 0.000001670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000044 -0.000001529 0.000001599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003361 0.000000671 0.000004097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001136 0.000000619 0.000002546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000518 -0.000000771 0.000003476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000009912 0.000002547 -0.000025547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000021473 -0.000002064 -0.000009163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000373 -0.000003762 -0.000014569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000493 -0.000001680 0.000005901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000616 0.000000764 0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002053 0.000002633 0.000003444</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.28610835"
                        y3="-0.90844172"
                        z3="0.38314433"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.1534293"
                        y3="2.3302544"
                        z3="-0.84761014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00617213"
                        y3="2.27409225"
                        z3="0.17426351"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4608826"
                        y3="2.93230817"
                        z3="-0.2791068"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.31635709"
                        y3="1.73649615"
                        z3="-0.44835818"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.15852104"
                        y3="2.04745343"
                        z3="0.79820984"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4636463"
                        y3="1.73666246"
                        z3="0.56969954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.69858584"
                        y3="0.74811465"
                        z3="0.23472194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.24608383"
                        y3="-0.49553812"
                        z3="0.54517983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.78017899"
                        y3="-1.78584646"
                        z3="-0.03903429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70561562"
                        y3="-2.60098993"
                        z3="-0.82708237"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55704072"
                        y3="-3.08721915"
                        z3="0.03506627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03604346"
                        y3="-0.03462024"
                        z3="-0.11067978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.23919476"
                        y3="-2.86947305"
                        z3="-0.21817621"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.34061044"
                        y3="-0.28579527"
                        z3="-0.83596886"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9148825"
                        y3="-3.3747896"
                        z3="0.61798577"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.82892728"
                        y3="2.93331344"
                        z3="-1.72054146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35783864"
                        y3="1.30831783"
                        z3="-1.2247251"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27908768"
                        y3="1.63172158"
                        z3="1.03114889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.17955729"
                        y3="3.29174404"
                        z3="0.58407213"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17485642"
                        y3="3.1017056"
                        z3="-1.11078175"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24585848"
                        y3="3.92927019"
                        z3="0.1584437"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15573584"
                        y3="0.70615286"
                        z3="-0.81930628"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.60118247"
                        y3="2.36253356"
                        z3="-1.31661346"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.99300226"
                        y3="2.63299202"
                        z3="1.23651561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.45500459"
                        y3="1.8339086"
                        z3="1.62556771"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.66959651"
                        y3="2.75098648"
                        z3="0.95030876"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25414841"
                        y3="1.04812424"
                        z3="1.40835597"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.5157363"
                        y3="0.84563459"
                        z3="-0.49998506"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41735534"
                        y3="-0.59882985"
                        z3="1.26318499"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.63490744"
                        y3="-1.56767622"
                        z3="-0.70877823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1691722"
                        y3="-2.43134403"
                        z3="0.77717342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.3146947"
                        y3="-1.98509792"
                        z3="-1.65986639"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.21776602"
                        y3="-3.47506788"
                        z3="-1.28353942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.83733059"
                        y3="-3.67225085"
                        z3="0.92707075"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.03110743"
                        y3="-2.28282735"
                        z3="-1.11156431"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.08700101"
                        y3="0.48101985"
                        z3="-0.57433322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.71608438"
                        y3="-1.28940157"
                        z3="-0.58766516"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.17226682"
                        y3="-0.23017706"
                        z3="-1.92693681"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.52057043"
                        y3="-4.11038632"
                        z3="0.0512608"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.60197771"
                        y3="-2.55202869"
                        z3="0.88802208"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.55863268"
                        y3="-3.86779795"
                        z3="1.54040782"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.75439"
                        y3="1.33239"
                        z3="-0.07085"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.28611"
                        y3="-0.90844"
                        z3="0.38314"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.15343"
                        y3="2.33025"
                        z3="-0.84761"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00617"
                        y3="2.27409"
                        z3="0.17426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46088"
                        y3="2.93231"
                        z3="-0.27911"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.31636"
                        y3="1.7365"
                        z3="-0.44836"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.15852"
                        y3="2.04745"
                        z3="0.79821"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46365"
                        y3="1.73666"
                        z3="0.5697"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.69859"
                        y3="0.74812"
                        z3="0.23472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.24608"
                        y3="-0.49554"
                        z3="0.54518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.78018"
                        y3="-1.78585"
                        z3="-0.03903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.70562"
                        y3="-2.60099"
                        z3="-0.82708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55704"
                        y3="-3.08722"
                        z3="0.03507"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03604"
                        y3="-0.03462"
                        z3="-0.11068"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2392"
                        y3="-2.86947"
                        z3="-0.21818"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.34061"
                        y3="-0.2858"
                        z3="-0.83597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.91488"
                        y3="-3.37479"
                        z3="0.61799"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.82893"
                        y3="2.93331"
                        z3="-1.72054"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.35784"
                        y3="1.30832"
                        z3="-1.22473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.27909"
                        y3="1.63172"
                        z3="1.03115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.17956"
                        y3="3.29174"
                        z3="0.58407"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.17486"
                        y3="3.10171"
                        z3="-1.11078"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24586"
                        y3="3.92927"
                        z3="0.15844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15574"
                        y3="0.70615"
                        z3="-0.81931"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.60118"
                        y3="2.36253"
                        z3="-1.31661"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.9930"
                        y3="2.63299"
                        z3="1.23652"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.45501"
                        y3="1.83391"
                        z3="1.62557"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6696"
                        y3="2.75099"
                        z3="0.95031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25415"
                        y3="1.04812"
                        z3="1.40836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.51574"
                        y3="0.84564"
                        z3="-0.49999"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41736"
                        y3="-0.59883"
                        z3="1.26319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.63491"
                        y3="-1.56768"
                        z3="-0.70878"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.16917"
                        y3="-2.43134"
                        z3="0.77717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.31469"
                        y3="-1.9851"
                        z3="-1.65987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.21777"
                        y3="-3.47507"
                        z3="-1.28354"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.83733"
                        y3="-3.67225"
                        z3="0.92707"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.03111"
                        y3="-2.28283"
                        z3="-1.11156"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.0870"
                        y3="0.48102"
                        z3="-0.57433"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.71608"
                        y3="-1.2894"
                        z3="-0.58767"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.17227"
                        y3="-0.23018"
                        z3="-1.92694"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.52057"
                        y3="-4.11039"
                        z3="0.05126"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.60198"
                        y3="-2.55203"
                        z3="0.88802"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.55863"
                        y3="-3.8678"
                        z3="1.54041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30011.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=000092457-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000092457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000322 0.000066 0.082603 0.026382</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.816144e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1185.8368102592</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-3.754389"
                                 y3="1.332393"
                                 z3="-0.07085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.286108"
                                 y3="-0.908442"
                                 z3="0.383144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.153429"
                                 y3="2.330254"
                                 z3="-0.84761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.006172"
                                 y3="2.274092"
                                 z3="0.174264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.460883"
                                 y3="2.932308"
                                 z3="-0.279107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.316357"
                                 y3="1.736496"
                                 z3="-0.448358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.158521"
                                 y3="2.047453"
                                 z3="0.79821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.463646"
                                 y3="1.736662"
                                 z3="0.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.698586"
                                 y3="0.748115"
                                 z3="0.234722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.246084"
                                 y3="-0.495538"
                                 z3="0.54518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.780179"
                                 y3="-1.785846"
                                 z3="-0.039034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.705616"
                                 y3="-2.60099"
                                 z3="-0.827082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.557041"
                                 y3="-3.087219"
                                 z3="0.035066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.036043"
                                 y3="-0.03462"
                                 z3="-0.11068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.239195"
                                 y3="-2.869473"
                                 z3="-0.218176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.34061"
                                 y3="-0.285795"
                                 z3="-0.835969">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.914882"
                                 y3="-3.37479"
                                 z3="0.617986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a18"
                                 x3="0.828927"
                                 y3="2.933313"
                                 z3="-1.720541">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="1.357839"
                                 y3="1.308318"
                                 z3="-1.224725">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.279088"
                                 y3="1.631722"
                                 z3="1.031149">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.179557"
                                 y3="3.291744"
                                 z3="0.584072">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="3.174856"
                                 y3="3.101706"
                                 z3="-1.110782">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.245858"
                                 y3="3.92927"
                                 z3="0.158444">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.155736"
                                 y3="0.706153"
                                 z3="-0.819306">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.601182"
                                 y3="2.362534"
                                 z3="-1.316613">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="3.993002"
                                 y3="2.632992"
                                 z3="1.236516">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.455005"
                                 y3="1.833909"
                                 z3="1.625568">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.669597"
                                 y3="2.750986"
                                 z3="0.950309">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.254148"
                                 y3="1.048124"
                                 z3="1.408356">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="4.515736"
                                 y3="0.845635"
                                 z3="-0.499985">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.417355"
                                 y3="-0.59883"
                                 z3="1.263185">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.634907"
                                 y3="-1.567676"
                                 z3="-0.708778">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.169172"
                                 y3="-2.431344"
                                 z3="0.777173">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.314695"
                                 y3="-1.985098"
                                 z3="-1.659866">
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                           <atom elementType="H"
                                 id="a35"
                                 x3="3.217766"
                                 y3="-3.475068"
                                 z3="-1.283539">
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                           <atom elementType="H"
                                 id="a36"
                                 x3="1.837331"
                                 y3="-3.672251"
                                 z3="0.927071">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.031107"
                                 y3="-2.282827"
                                 z3="-1.111564">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.087001"
                                 y3="0.48102"
                                 z3="-0.574333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.716084"
                                 y3="-1.289402"
                                 z3="-0.587665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.172267"
                                 y3="-0.230177"
                                 z3="-1.926937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.52057"
                                 y3="-4.110386"
                                 z3="0.051261">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.601978"
                                 y3="-2.552029"
                                 z3="0.888022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.558633"
                                 y3="-3.867798"
                                 z3="1.540408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.088837 5.630787 7.190443 5.930234 6.673782 6.383359 7.788594 5.088176 4.674455 8.582266 7.332403 3.534095 2.581313 1.780697 0.000000 7.096795 6.058224 4.542088 5.185668 5.109672 5.338778 4.797463 6.454069 3.602093 2.819309 2.194183 1.107100 2.159052 6.821746 2.677366 7.884804 4.189275 5.138283 3.457096 4.946377 6.253128 5.188154 6.187951 4.471383 5.861213 5.703727 5.039700 7.354364 6.284007 3.768681 3.236743 2.542084 3.094734 0.000000 8.555305 7.187891 6.176835 6.750689 6.529642 6.958175 5.902154 7.929380 4.513489 3.496086 2.172227 1.111154 2.155726 8.113570 3.220812 9.144265 4.550234 6.853092 5.132599 6.330317 7.798687 6.579183 7.605797 6.068413 7.569739 6.652824 6.101635 8.855217 7.592589 4.578991 3.924182 2.444746 2.498213 1.782462 0.000000 7.570313 5.846719 6.296609 6.270902 6.742691 6.410312 5.871726 6.919715 4.845952 3.495988 2.875159 2.231271 1.102950 6.986115 2.123695 8.130143 2.785443 7.187503 5.446669 5.529112 7.258286 7.199188 7.651196 5.583789 7.299049 6.670739 5.584552 7.846714 6.265283 5.442576 3.145682 3.864152 2.645714 3.125157 2.613671 0.000000 5.292989 3.836420 4.770043 4.734922 5.839575 4.271612 5.707214 4.990009 4.990962 4.084016 3.990390 2.769803 2.117551 4.700608 1.102433 5.679341 2.228180 5.321525 3.852051 4.473381 5.828641 6.266689 6.737035 3.206900 4.907806 6.772903 5.533549 6.045843 4.731505 5.552935 3.803978 4.737654 4.607790 2.427358 3.464995 3.094769 0.000000 2.533655 3.269919 7.477845 6.383728 8.897319 4.934687 9.477197 4.001768 9.822608 9.450579 10.138366 9.320557 8.457841 2.165014 7.167524 1.101616 6.560466 7.426816 7.518848 6.665491 6.643792 9.640424 9.047869 4.942476 4.920736 10.465019 8.923886 4.376749 4.352404 10.609265 8.767361 10.916709 10.746977 8.823186 10.135694 9.071875 6.678422 0.000000 3.314989 2.644312 7.769150 6.773634 9.207651 5.341635 9.581955 4.590742 9.667668 9.068297 9.525044 8.526583 7.517865 2.150472 6.172398 1.099938 5.371590 7.870953 7.562697 6.862624 7.281003 9.929970 9.549018 4.983239 5.549813 10.629166 9.023312 5.288779 4.629593 10.452570 8.369908 10.355439 10.044158 8.131852 9.223614 8.063899 5.794853 1.808909 0.000000 2.810171 3.058450 6.909065 6.113505 8.425060 4.574062 9.056271 4.175917 9.182693 8.777836 9.280656 8.300089 7.569394 2.151287 6.258568 1.105280 5.872866 6.787091 6.745543 6.475663 6.605774 9.024523 8.756620 4.270373 4.455030 10.109764 8.663488 4.840375 4.612337 9.851445 8.241065 9.972636 9.970949 7.694522 9.018644 8.314307 5.595510 1.781033 1.792022 0.000000 5.884616 3.671473 7.031364 6.562781 8.096953 5.871742 7.769865 5.945262 7.132901 6.002672 5.788746 4.572790 3.243273 4.792254 2.170077 5.477899 1.108664 7.633683 6.267035 6.096782 7.541467 8.683988 8.878825 4.908160 6.616364 8.790759 7.322451 7.014768 5.384243 7.829624 5.413598 6.703203 5.976562 4.706810 4.963582 3.497786 2.628808 6.505741 5.095931 5.683677 0.000000 4.543241 2.406777 5.868677 5.132981 6.924376 4.500993 6.620095 4.385963 6.278036 5.277348 5.514896 4.636739 3.315624 3.641350 2.171258 4.699503 1.105421 6.542391 5.303442 4.589408 6.022072 7.666686 7.572672 3.705381 5.386404 7.636078 6.019928 5.409774 3.695562 7.134221 4.484503 6.512868 5.773476 4.706747 5.366341 3.617357 2.557039 5.608324 4.549478 5.105091 1.770670 0.000000 6.312764 4.187621 6.859274 6.316199 7.659605 5.994785 7.025545 5.998443 6.413687 5.180588 5.065022 4.226717 2.711353 5.432470 2.173891 6.430025 1.104913 7.669043 6.173411 5.586219 7.233071 8.339169 8.400551 5.181294 6.933002 7.941662 6.449708 6.972280 5.201778 7.220033 4.429391 6.109194 4.999807 4.694926 4.731818 2.480940 3.134226 7.344876 6.146228 6.822051 1.789338 1.801506 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26O2</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="-3.827829"
                                 y3="-1.107358"
                                 z3="-0.061171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.214926"
                                 y3="1.103294"
                                 z3="-0.490251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.989377"
                                 y3="-2.399578"
                                 z3="0.839082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.137192"
                                 y3="-2.270226"
                                 z3="-0.212661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.273306"
                                 y3="-3.076378"
                                 z3="0.301897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.429129"
                                 y3="-1.657819"
                                 z3="0.378194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.050874"
                                 y3="-2.230506"
                                 z3="-0.751748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.54687"
                                 y3="-1.585445"
                                 z3="-0.669722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.652209"
                                 y3="-0.967977"
                                 z3="-0.167038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.283048"
                                 y3="0.301697"
                                 z3="-0.482416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.877336"
                                 y3="1.555486"
                                 z3="0.122805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.832653"
                                 y3="2.430219"
                                 z3="0.886772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.73846"
                                 y3="2.987576"
                                 z3="-0.002631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.028483"
                                 y3="0.273866"
                                 z3="-0.021204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.403705"
                                 y3="2.847914"
                                 z3="0.214593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.334615"
                                 y3="0.599624"
                                 z3="0.670843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.695533"
                                 y3="3.424551"
                                 z3="-0.648873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.606385"
                                 y3="-2.985633"
                                 z3="1.699807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.244206"
                                 y3="-1.393173"
                                 z3="1.227107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.208557"
                                 y3="-1.642651"
                                 z3="-1.058162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.359936"
                                 y3="-3.274078"
                                 z3="-0.632526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.953515"
                                 y3="-3.291399"
                                 z3="1.151142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.010983"
                                 y3="-4.056981"
                                 z3="-0.146683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.21733"
                                 y3="-0.640383"
                                 z3="0.758947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.773773"
                                 y3="-2.269163"
                                 z3="1.235163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.860355"
                                 y3="-2.863092"
                                 z3="-1.171153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.383615"
                                 y3="-1.972059"
                                 z3="-1.596158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.80269"
                                 y3="-2.584146"
                                 z3="-1.061238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.274456"
                                 y3="-0.907332"
                                 z3="-1.498741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.44224"
                                 y3="-1.117026"
                                 z3="0.588391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.481361"
                                 y3="0.457134"
                                 z3="-1.221423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.699405"
                                 y3="1.284016"
                                 z3="0.813616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.3257"
                                 y3="2.179829"
                                 z3="-0.679282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.383687"
                                 y3="1.835479"
                                 z3="1.705543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.383641"
                                 y3="3.27034"
                                 z3="1.361398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.076768"
                                 y3="3.558352"
                                 z3="-0.883687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.07523"
                                 y3="2.274925"
                                 z3="1.097286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.118141"
                                 y3="-0.12021"
                                 z3="0.38539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.642871"
                                 y3="1.624836"
                                 z3="0.418296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.198997"
                                 y3="0.529735"
                                 z3="1.765543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.271187"
                                 y3="4.192755"
                                 z3="-0.094236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.423001"
                                 y3="2.645364"
                                 z3="-0.941471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.286102"
                                 y3="3.899052"
                                 z3="-1.558843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-4,7-8H,5-6,9-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,13,12,11,10,9,7,5,3,4,6,8,14,2,1/CRV:3.3,4.3,7.3,8.3,15.3,16.1/rA:43OO1CCCCCCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s10;s11;s12;s1s2;s13;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4534969 0.2337569 0.1626895</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= 11935 NPrTT= 59088 LenC2= 10590 LenP2D= 32911.</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= 222 RedAO= T EigKep= 1.80D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43.</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">-736.173106489480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.205919524011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032813034531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.440147829382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234228305372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-735.555426039141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.884721790241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.538728353877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.983302314736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.617516880629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078788526751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.620734699262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003217818633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621042503597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307804335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621070468634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027965037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621241770205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171301571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621240014364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001755841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242252797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002238433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242207206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242271299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242273860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242273915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.621242273930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-736.621242274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.326924891306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.085899832474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.430749290810e+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=312082081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169528 IEndB=      169528 NGot=   402653184 MDV=    96115776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115776 LenY=    96066051</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=  24753 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652528 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=311925001.</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= 24753 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.22D+02 7.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.35D+01 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.66D-01 2.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.29D-05 3.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-09 3.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.58D-14 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 572 with 132 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 170.26 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">198.367 -11.272 183.668 -1.815 -3.144 128.748</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">294.269 -1.688 304.797 -7.229 -18.654 218.884</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">PT2906.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T01:24:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.80308 -18.75975 -10.03036 -9.95101 -9.90826 -9.89628 -9.89325 -9.88988 -9.88973 -9.88965 -9.88869 -9.88843 -9.88703 -9.88602 -9.88483 -9.88212 -9.86682 -1.00477 -0.92814 -0.73646 -0.72568 -0.71154 -0.69363 -0.67998 -0.65727 -0.63049 -0.60148 -0.57799 -0.54596 -0.52902 -0.50474 -0.49360 -0.48240 -0.47358 -0.44857 -0.42575 -0.41788 -0.41147 -0.40489 -0.39950 -0.38886 -0.38295 -0.37483 -0.36449 -0.36371 -0.35916 -0.34801 -0.34399 -0.33808 -0.33225 -0.32376 -0.31887 -0.31424 -0.30421 -0.30039 -0.29327 -0.29111 -0.28572 -0.28234 -0.27439 -0.27139 -0.26950 -0.25064 -0.22806 -0.20479 -0.19214</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.04508 -0.00903 0.00196 0.04883 0.07719 0.08709 0.09148 0.10404 0.10819 0.10980 0.12022 0.12315 0.12905 0.13123 0.13513 0.13557 0.14269 0.14937 0.15182 0.15386 0.15966 0.16166 0.16691 0.17129 0.17404 0.17660 0.18060 0.18280 0.18583 0.19357 0.19734 0.20304 0.20529 0.20557 0.21545 0.21894 0.22179 0.22856 0.23517 0.23785 0.24785 0.25464 0.26019 0.26507 0.27375 0.27860 0.28242 0.29384 0.29869 0.30027 0.30267 0.31254 0.31878 0.32173 0.33198 0.34123 0.34782 0.34916 0.35806 0.36865 0.37173 0.37268 0.37869 0.38311 0.39498 0.40211 0.41001 0.41689 0.43625 0.43755 0.44546 0.45016 0.46166 0.46946 0.47832 0.49601 0.49795 0.51443 0.51691 0.52234 0.53375 0.55162 0.56863 0.58309 0.59869 0.60852 0.61775 0.62400 0.64894 0.67432 0.67970 0.71162 0.73910 0.76966 0.80017 0.84013 0.85067 0.86144 0.86530 0.87651 0.88996 0.90542 0.90928 0.93551 0.95309 0.97851 0.99087 0.99537 1.00918 1.01611 1.03357 1.03691 1.05648 1.07454 1.07664 1.08805 1.09575 1.10545 1.12301 1.13375 1.13438 1.14999 1.17247 1.17797 1.21164 1.24155 1.25210 1.26699 1.28394 1.31940 1.32468 1.34368 1.35548 1.37847 1.38762 1.39398 1.45314 1.66045 1.72384 22.36712 22.39724 22.44809 22.48477 22.55747 22.58802 22.60577 22.61066 22.64293 22.66398 22.67160 22.67533 22.68215 22.73482 22.75191 41.50269 41.52996</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.250873 -0.252279 -0.365570 -0.376120 -0.397957 -0.363145 -0.467372 -0.318360 -0.197978 -0.149361 -0.478190 -0.446235 -0.163167 0.288729 -0.172660 -0.752598 -0.754413 0.190850 0.214291 0.209114 0.185220 0.200419 0.193321 0.227698 0.203153 0.199056 0.205831 0.220917 0.232396 0.221070 0.233776 0.203748 0.198872 0.209020 0.202126 0.218086 0.209272 0.249015 0.244908 0.248022 0.214364 0.274501 0.208500</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.250873 -0.252279 0.039572 0.018214 -0.004217 0.067706 -0.062485 0.134954 0.023092 0.084416 -0.075571 -0.035089 0.054919 0.288729 0.036612 -0.010652 -0.057048</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">-2.96964834e-01 -6.99286953e-01 3.01079195e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property>
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