<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228277</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.28009"
                        y3="1.85819"
                        z3="-0.69825"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.44345"
                        y3="-1.30316"
                        z3="0.52923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.23812"
                        y3="-1.07451"
                        z3="-1.5776"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.27454"
                        y3="0.85349"
                        z3="-0.37924"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.91011"
                        y3="1.69869"
                        z3="0.72136"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88882"
                        y3="1.09639"
                        z3="-0.93423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.16677"
                        y3="2.85915"
                        z3="1.31574"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.98548"
                        y3="1.08469"
                        z3="1.57347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18547"
                        y3="0.50116"
                        z3="-0.01685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73633"
                        y3="-0.57409"
                        z3="-0.60501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57943"
                        y3="0.61102"
                        z3="-0.64556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65716"
                        y3="0.03506"
                        z3="0.28288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.05255"
                        y3="0.13725"
                        z3="-0.34765"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.71675"
                        y3="-2.74033"
                        z3="0.51031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.13069"
                        y3="-0.43706"
                        z3="0.58096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.5271"
                        y3="-0.33617"
                        z3="-0.04903"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.63379"
                        y3="-3.4591"
                        z3="-0.26677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.60446"
                        y3="-0.90617"
                        z3="0.87093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81626"
                        y3="0.66956"
                        z3="-1.95779"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73161"
                        y3="2.1872"
                        z3="-1.07114"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.45193"
                        y3="3.30268"
                        z3="0.60758"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.60792"
                        y3="2.55666"
                        z3="2.21095"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85787"
                        y3="3.66425"
                        z3="1.60489"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.62663"
                        y3="0.16095"
                        z3="2.05468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.86742"
                        y3="0.81859"
                        z3="0.96955"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.33377"
                        y3="1.75977"
                        z3="2.36403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16692"
                        y3="1.01459"
                        z3="0.96433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.05388"
                        y3="-0.56081"
                        z3="0.20256"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.80874"
                        y3="1.66931"
                        z3="-0.87674"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.59851"
                        y3="0.08045"
                        z3="-1.61764"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.64326"
                        y3="0.56782"
                        z3="1.25328"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.42706"
                        y3="-1.02236"
                        z3="0.51696"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.06775"
                        y3="-0.39712"
                        z3="-1.31724"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.28313"
                        y3="1.19417"
                        z3="-0.58317"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.11806"
                        y3="0.09655"
                        z3="1.55068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.90225"
                        y3="-1.49402"
                        z3="0.81743"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7232"
                        y3="-2.90099"
                        z3="0.08411"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.70399"
                        y3="-2.96914"
                        z3="1.59126"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.75831"
                        y3="0.72114"
                        z3="-0.28458"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.54223"
                        y3="-0.87176"
                        z3="-1.01847"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.72932"
                        y3="-4.54751"
                        z3="-0.1756"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.63161"
                        y3="-3.17976"
                        z3="0.08202"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.68481"
                        y3="-3.21353"
                        z3="-1.33865"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.42673"
                        y3="-1.96435"
                        z3="1.09381"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.59697"
                        y3="-0.82998"
                        z3="0.41285"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.64291"
                        y3="-0.37224"
                        z3="1.82718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
               </bondArray>
               <formula concise="C15H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/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-722.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=000228277.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228277</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 10 14 10 5 6 10 7 8 9 19 20 21 22 23 24 25 26 11 27 28 12 29 30 13 31 32 15 33 34 17 37 38 16 35 36 18 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4568 1.4757 1.3798 1.463 1.2034 1.5263 1.5124 1.5173 1.5008 1.5032 1.533 1.1114 1.1106 1.0996 1.0978 1.0997 1.1016 1.1015 1.0964 1.5331 1.1076 1.1105 1.5347 1.1073 1.1076 1.5346 1.1071 1.1072 1.5344 1.1072 1.1071 1.5144 1.1047 1.105 1.5353 1.1069 1.1069 1.5271 1.1076 1.1077 1.0964 1.0973 1.1008 1.0959 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 1 1 5 5 6 1 1 4 4 7 4 4 4 9 9 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 11 11 27 2 2 3 9 9 9 12 12 29 11 11 11 13 13 31 12 12 12 15 15 33 2 2 2 17 17 37 13 13 13 16 16 35 15 15 15 18 18 39 14 14 14 41 41 42 16 16 16 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 6 10 6 10 10 7 8 7 8 8 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 3 4 4 12 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 17 37 38 37 38 38 16 35 36 35 36 36 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">117.9542 116.1883 113.9671 123.8639 120.1034 112.0473 114.935 114.2125 120.4974 118.7168 116.4652 111.1089 109.6406 109.4327 110.8719 110.8517 104.7409 112.2587 111.2243 111.0352 107.7794 106.413 107.8916 110.9213 111.1412 112.6137 107.3212 107.7474 106.8417 111.3428 109.7807 109.7858 110.2007 110.2135 105.3471 122.2193 108.073 129.6739 111.3168 110.0237 109.9527 109.8509 109.8208 105.7256 111.4062 109.9283 109.9001 109.8465 109.8421 105.7636 111.4259 109.8853 109.8979 109.8576 109.8595 105.7592 109.8338 108.5438 100.8717 112.6133 113.2938 110.9661 111.4781 109.9819 109.9783 109.7664 109.7626 105.7126 111.7136 109.8683 109.8647 109.7033 109.702 105.8187 111.4817 111.6658 111.1385 107.8103 107.3607 107.1602 111.6245 111.1756 111.6269 107.4009 107.3774 107.405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">14 14 10 10 10 6 6 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 4 4 4 19 19 19 20 20 20 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 13 13 13 35 35 35 36 36 36 15 15 15 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">10 10 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 4 17 37 38 7 8 7 8 9 19 20 9 19 20 9 19 20 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 18 39 40 18 39 40 18 39 40 44 45 46 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">2.1895 -175.8866 77.6105 -45.903 -162.5654 0.5831 -155.2601 156.3088 0.4657 149.8117 -87.2817 27.0736 80.6858 -156.4076 -42.0523 -76.7502 46.1564 160.5117 -130.5638 51.5509 -63.4686 118.6462 94.9207 -82.9645 -38.164 -159.0212 80.8162 28.0223 -92.835 147.0025 -175.6132 63.5296 -56.633 121.5745 2.262 -117.5781 56.1281 -63.1844 176.9755 -100.6746 140.0129 20.1728 173.911 -63.7783 51.5806 51.7163 174.027 -70.6141 -64.1734 58.1373 173.4962 179.1016 57.0844 -58.968 57.0336 -64.9836 178.964 -58.8151 179.1677 63.1153 179.6998 -58.294 57.7185 -58.1829 63.8233 179.8358 57.693 179.6992 -64.2883 179.9356 -58.0605 57.9205 57.882 179.886 -64.133 -58.0496 63.9544 179.9354 179.9669 -58.0431 57.9841 57.9469 179.9369 -64.0359 -57.9959 63.9942 -179.9786 171.675 51.0095 -68.5925 -67.2286 172.106 52.504 59.7379 -60.9275 179.4705 179.9922 58.0021 -58.0218 57.8777 -64.1124 179.8637 -57.9005 -179.8906 64.0855 60.0819 179.9865 -60.1019 -177.8332 -57.9285 61.983 -61.9977 57.907 177.8186</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">256</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 13530 NPrTT= 66892 LenC2= 11386 LenP2D= 35209.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 236 RedAO= T EigKep= 1.11D-03 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 37 out of a maximum of 256</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="132">0.00037 0.00104 0.00195 0.00230 0.00280 0.00291 0.00305 0.00314 0.00316 0.00360 0.00385 0.00482 0.00728 0.02156 0.02320 0.02653 0.03004 0.03409 0.03414 0.03430 0.03479 0.03501 0.03729 0.03828 0.04219 0.04714 0.04769 0.04774 0.04780 0.04800 0.04857 0.04868 0.05191 0.05432 0.05460 0.05487 0.05562 0.05601 0.05739 0.05804 0.05902 0.05974 0.08205 0.08390 0.08412 0.08423 0.08429 0.08448 0.08760 0.10920 0.11382 0.11631 0.12238 0.12263 0.12267 0.12289 0.12318 0.12549 0.13543 0.14200 0.15171 0.15364 0.15608 0.15923 0.15971 0.15993 0.16008 0.16021 0.16047 0.16108 0.16219 0.16364 0.17746 0.19304 0.20369 0.20677 0.21502 0.21892 0.21905 0.21910 0.21922 0.22565 0.23922 0.24261 0.25691 0.26305 0.26858 0.27424 0.28941 0.28990 0.29023 0.29071 0.29169 0.29559 0.29955 0.30435 0.30945 0.31359 0.32157 0.32493 0.32546 0.32686 0.32832 0.32855 0.32862 0.32882 0.32892 0.32905 0.32915 0.32921 0.32946 0.33021 0.33054 0.33117 0.33238 0.33426 0.33458 0.33559 0.33709 0.33735 0.33779 0.33912 0.34003 0.34027 0.34140 0.34181 0.34248 0.34572 0.34972 0.37516 0.47201 0.96699</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.34780076D-09.</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">0.00131443 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000079 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 R43 R44 R45 R46 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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="246">2.84657 2.88365 2.64967 2.83264 2.35946 2.87050 2.89704 2.87707 2.87424 2.87690 2.92466 2.09496 2.09016 2.08060 2.08949 2.08914 2.08966 2.08349 2.08821 2.91997 2.09469 2.08912 2.91978 2.09853 2.09833 2.92032 2.09800 2.09794 2.92022 2.09823 2.09820 2.89314 2.08669 2.08188 2.92125 2.09830 2.09835 2.91785 2.09629 2.09625 2.08993 2.08606 2.08383 2.09109 2.08937 2.09108 2.02836 2.01508 1.97244 2.14632 2.05783 2.00160 2.00433 1.98934 2.11540 2.08837 2.00669 2.01231 1.89536 1.87163 1.90958 1.91856 1.84917 1.96222 1.92758 1.90943 1.89640 1.88328 1.88276 1.92944 1.94215 1.92060 1.89892 1.88822 1.88305 1.95446 1.91173 1.91186 1.90844 1.91764 1.85716 2.15306 1.91524 2.21488 1.97400 1.91234 1.90725 1.90686 1.90637 1.85310 1.97638 1.90805 1.90696 1.90713 1.90772 1.85359 1.97960 1.90641 1.90704 1.90668 1.90646 1.85341 1.93516 1.89208 1.80458 1.94242 1.95893 1.92511 1.97734 1.90882 1.90850 1.90574 1.90570 1.85366 1.97259 1.90506 1.90468 1.91170 1.91198 1.85405 1.91435 1.93715 1.93332 1.88779 1.88673 1.90323 1.93699 1.94701 1.93698 1.88120 1.87767 1.88118 0.03742 -3.09878 1.46582 -0.67130 -2.71463 0.01105 -2.71006 2.71768 -0.00344 2.51894 -1.61484 0.37617 1.29468 -2.83909 -0.84809 -1.42464 0.72477 2.71577 -2.73250 0.41472 -1.55038 1.59685 1.19162 -1.94434 -0.78751 -2.90884 1.30454 0.39633 -1.72500 2.48838 3.13585 1.01452 -1.05529 2.73790 0.62573 -1.46059 1.56747 -0.54471 -2.63103 -1.17875 2.99226 0.90595 3.12249 -1.04040 0.99042 0.98064 3.10094 -1.15143 -1.04312 1.07718 3.10799 3.13716 1.00525 -1.01841 1.01497 -1.11695 -3.14060 -1.01726 3.13401 1.11036 3.13454 -1.01787 1.00380 -1.01367 1.11710 3.13878 1.00643 3.13720 -1.12431 -3.14131 -1.01010 1.01049 1.01059 -3.14138 -1.12079 -1.01099 1.12022 3.14081 3.13790 -1.01507 1.00798 1.00684 3.13705 -1.12308 -1.01357 1.11663 3.13969 3.05742 0.97242 -1.14448 -1.11819 3.07999 0.96310 1.04898 -1.03603 3.13026 3.13894 1.00704 -1.01226 1.00701 -1.12489 3.13900 -1.01276 3.13853 1.11923 1.04046 3.13858 -1.04653 -3.11455 -1.01643 1.08165 -1.08744 1.01068 3.10876</array>
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                     </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 0.000004 0.006871 0.001315</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.518094e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 10 14 10 5 6 10 7 8 9 19 20 21 22 23 24 25 26 11 27 28 12 29 30 13 31 32 15 33 34 17 37 38 16 35 36 18 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.5063 1.526 1.4021 1.499 1.2486 1.519 1.533 1.5225 1.521 1.5224 1.5477 1.1086 1.1061 1.101 1.1057 1.1055 1.1058 1.1025 1.105 1.5452 1.1085 1.1055 1.5451 1.1105 1.1104 1.5454 1.1102 1.1102 1.5453 1.1103 1.1103 1.531 1.1042 1.1017 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.1059 1.1039 1.1027 1.1066 1.1056 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 1 1 5 5 6 1 1 4 4 7 4 4 4 9 9 19 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 11 11 27 2 2 3 9 9 9 12 12 29 11 11 11 13 13 31 12 12 12 15 15 33 2 2 2 17 17 37 13 13 13 16 16 35 15 15 15 18 18 39 14 14 14 41 41 42 16 16 16 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">14 6 10 6 10 10 7 8 7 8 8 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 3 4 4 12 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 17 37 38 37 38 38 16 35 36 35 36 36 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">116.2163 115.4553 113.0125 122.9751 117.9052 114.6834 114.8397 113.9805 121.2034 119.655 114.975 115.2968 108.5961 107.2365 109.411 109.9251 105.9496 112.4271 110.4422 109.4023 108.6555 107.9041 107.8741 110.549 111.2768 110.0425 108.8002 108.1872 107.8905 111.9822 109.5339 109.5416 109.3455 109.8727 106.4076 123.3611 109.735 126.903 113.1017 109.5688 109.2776 109.2551 109.2272 106.1748 113.238 109.3232 109.2605 109.2702 109.3041 106.2031 113.4229 109.2293 109.2652 109.2446 109.2321 106.1926 110.8765 108.4082 103.395 111.2922 112.2386 110.3009 113.2934 109.3671 109.3491 109.1908 109.1883 106.2071 113.0211 109.1519 109.1303 109.5322 109.5485 106.229 109.6841 110.9908 110.7709 108.1624 108.1014 109.0469 110.9813 111.5553 110.981 107.785 107.5826 107.7834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">14 14 10 10 10 6 6 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 4 4 4 19 19 19 20 20 20 6 6 6 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 13 13 13 35 35 35 36 36 36 15 15 15 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">10 10 14 14 14 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 4 17 37 38 7 8 7 8 9 19 20 9 19 20 9 19 20 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 18 39 40 18 39 40 18 39 40 44 45 46 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">2.1443 -177.5468 83.9853 -38.4624 -155.5366 0.6332 -155.2751 155.7114 -0.1969 144.3245 -92.5234 21.5527 74.1798 -162.6681 -48.592 -81.626 41.5261 155.6022 -156.5609 23.7618 -88.83 91.4927 68.2747 -111.4026 -45.121 -166.6644 74.7445 22.708 -98.8355 142.5734 179.6711 58.1276 -60.4635 156.8704 35.8515 -83.6856 89.8091 -31.2098 -150.7468 -67.5371 171.444 51.9069 178.9054 -59.6103 56.7468 56.1865 177.6709 -65.972 -59.7666 61.7178 178.0749 179.7462 57.5963 -58.3504 58.1535 -63.9964 -179.9431 -58.2845 179.5656 63.6188 179.5958 -58.3199 57.5136 -58.079 64.0053 179.8388 57.6642 179.7485 -64.418 180.0165 -57.8742 57.8971 57.9026 180.012 -64.2168 -57.9257 64.1837 179.9549 179.7887 -58.1593 57.7531 57.6878 179.7398 -64.3477 -58.0735 63.9785 179.8909 175.1773 55.7153 -65.5738 -64.0675 176.4706 55.1814 60.102 -59.3599 179.3509 179.8478 57.699 -57.998 57.6976 -64.4512 179.8517 -58.0269 179.8243 64.1273 59.6138 179.8272 -59.9615 -178.4507 -58.2372 61.974 -62.3058 57.9077</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.280094"
                                 y3="1.858188"
                                 z3="-0.698252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.443447"
                                 y3="-1.303158"
                                 z3="0.529229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.238119"
                                 y3="-1.074514"
                                 z3="-1.577595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.274537"
                                 y3="0.853494"
                                 z3="-0.379243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.910106"
                                 y3="1.698686"
                                 z3="0.721357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.888821"
                                 y3="1.096388"
                                 z3="-0.934232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.166772"
                                 y3="2.859148"
                                 z3="1.315736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.985479"
                                 y3="1.084689"
                                 z3="1.573474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.185472"
                                 y3="0.501162"
                                 z3="-0.016848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.73633"
                                 y3="-0.574093"
                                 z3="-0.605007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.579428"
                                 y3="0.611017"
                                 z3="-0.645559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.65716"
                                 y3="0.035056"
                                 z3="0.282883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.052555"
                                 y3="0.137249"
                                 z3="-0.347649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.716745"
                                 y3="-2.740328"
                                 z3="0.510314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.130689"
                                 y3="-0.437061"
                                 z3="0.58096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.527095"
                                 y3="-0.336171"
                                 z3="-0.049032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.63379"
                                 y3="-3.459103"
                                 z3="-0.266771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.604461"
                                 y3="-0.906174"
                                 z3="0.870925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.816261"
                                 y3="0.669561"
                                 z3="-1.957789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.731608"
                                 y3="2.187204"
                                 z3="-1.071143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.451934"
                                 y3="3.302676"
                                 z3="0.607575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.607917"
                                 y3="2.556659"
                                 z3="2.210949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.857869"
                                 y3="3.664251"
                                 z3="1.604885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.626633"
                                 y3="0.160952"
                                 z3="2.054676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.867424"
                                 y3="0.818593"
                                 z3="0.969548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.333771"
                                 y3="1.759767"
                                 z3="2.364027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.16692"
                                 y3="1.014588"
                                 z3="0.964334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.053884"
                                 y3="-0.560812"
                                 z3="0.202562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.808743"
                                 y3="1.669309"
                                 z3="-0.876736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.598506"
                                 y3="0.080453"
                                 z3="-1.617641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.643255"
                                 y3="0.567824"
                                 z3="1.25328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.427058"
                                 y3="-1.022356"
                                 z3="0.516962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.067747"
                                 y3="-0.397119"
                                 z3="-1.317242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.283134"
                                 y3="1.194174"
                                 z3="-0.583171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.118061"
                                 y3="0.096551"
                                 z3="1.550676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.902246"
                                 y3="-1.494022"
                                 z3="0.817429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.723202"
                                 y3="-2.900989"
                                 z3="0.084105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.703992"
                                 y3="-2.96914"
                                 z3="1.591257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.758306"
                                 y3="0.721137"
                                 z3="-0.284579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.542234"
                                 y3="-0.871763"
                                 z3="-1.018469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.729319"
                                 y3="-4.547506"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.631611"
                                 y3="-3.17976"
                                 z3="0.082024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.684807"
                                 y3="-3.213531"
                                 z3="-1.338648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.42673"
                                 y3="-1.964354"
                                 z3="1.093811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.596967"
                                 y3="-0.829982"
                                 z3="0.412845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.642907"
                                 y3="-0.37224"
                                 z3="1.827181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                        </bondArray>
                        <formula concise="C15H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.492964 0.000000 3.061984 2.263292 0.000000 1.456819 2.346274 2.466121 0.000000 1.475677 3.043970 3.617100 1.526309 0.000000 2.520756 3.211915 3.262811 1.512355 2.681293 0.000000 2.509493 4.244989 4.999284 2.628158 1.500834 3.130948 0.000000 2.501321 3.028221 3.892292 2.606507 1.503171 3.984723 2.553983 0.000000 3.783646 3.234963 4.079174 2.511396 3.400237 1.532969 3.587329 4.501829 0.000000 2.494066 1.379785 1.203387 1.517309 2.637227 2.512406 3.975021 3.009603 3.168443 0.000000 5.017287 4.607355 5.188301 3.870758 4.817406 2.532029 4.789028 6.009714 1.533121 4.475701 0.000000 6.287879 5.278986 6.280672 5.042805 5.827038 3.896380 5.684417 6.847774 2.533049 5.499922 1.534680 0.000000 7.540046 6.711314 7.492334 6.367582 7.215227 5.067665 6.989679 8.318554 3.898229 6.830900 2.535658 1.534647 0.000000 4.787937 1.463047 2.721421 3.728594 4.448233 4.488698 5.683776 4.167823 4.382696 2.436575 5.569978 6.052548 7.405402 0.000000 8.811687 7.623669 8.666179 7.577921 8.320788 6.393886 8.041009 9.295447 5.068807 7.957090 3.900548 2.535762 1.534444 8.178768 0.000000 10.070633 9.041022 9.911663 8.887804 9.684777 7.604710 9.362477 10.731523 6.396745 9.283144 5.072713 3.901842 2.537055 9.567728 1.535258 0.000000 5.583017 2.436649 3.158860 4.361387 5.404458 4.664009 6.535189 5.437186 4.365303 3.106973 5.199435 5.560892 6.728656 1.514361 7.457182 8.740718 0.000000 11.339204 10.061551 11.116885 10.112070 10.833457 8.910931 10.481054 11.780654 7.603298 10.450867 6.395515 5.070256 3.897395 10.489111 2.534501 1.527070 9.651792 0.000000 3.011601 3.567158 3.008611 2.156898 3.552620 1.111357 4.163429 4.762992 2.190680 2.657698 2.732160 4.181849 5.155703 4.618519 6.560188 7.653739 4.535831 9.021814 0.000000 2.596552 4.204071 4.144622 2.153634 2.863138 1.110558 2.865030 4.335575 2.189820 3.443974 2.829554 4.236611 5.254900 5.542774 6.631948 7.752477 5.774230 9.101135 1.759701 0.000000 2.670936 4.712000 5.208188 2.765679 2.170713 2.749904 1.099637 3.503038 3.304464 4.260207 4.243174 5.259983 6.421198 6.174715 7.570817 8.794160 6.820499 9.990098 3.730746 2.140383 0.000000 3.427461 4.292375 5.495092 3.170843 2.156548 3.541420 1.097827 2.868078 3.521987 4.359419 4.701524 5.316653 6.666402 5.672718 7.551691 8.924931 6.506086 9.932512 4.643946 3.417096 1.775297 0.000000 2.957123 5.099405 5.720897 3.489612 2.155643 4.113172 1.099733 2.815427 4.679431 4.781418 5.837494 6.733074 8.000381 6.498972 9.038044 10.335200 7.466166 11.440622 5.082222 3.723410 1.761254 1.776641 0.000000 3.252585 2.422919 3.856256 2.869101 2.157725 4.159835 3.155549 1.101642 4.351908 2.899456 5.881913 6.530020 8.046220 3.410334 8.900570 10.381277 4.739761 11.343610 4.925114 4.717797 4.085810 3.136726 3.614749 0.000000 2.526248 3.251365 3.567412 2.922930 2.160383 4.419370 3.402533 1.101527 5.158052 2.993386 6.649328 7.596368 9.042415 4.183567 10.084143 11.498089 5.503050 12.590968 5.000343 4.810664 4.238781 3.896965 3.541149 1.774699 0.000000 3.239981 4.039965 4.976945 3.547859 2.174607 4.815212 2.646401 1.096363 5.260818 4.100474 6.733733 7.495259 8.961931 5.128536 9.878329 11.321405 6.437981 12.323067 5.677985 4.995866 3.710886 2.844073 2.526191 1.775374 1.764983 0.000000 3.918898 3.517851 4.734981 2.791391 3.161505 2.173898 2.995330 4.197426 1.107551 3.662731 2.179404 2.761368 4.193946 4.756159 5.185871 6.580523 4.977157 7.682127 3.102336 2.515064 2.825476 2.661217 4.071900 4.038389 5.038160 4.771860 0.000000 4.131762 2.523450 3.684047 2.696305 3.678652 2.176174 4.171280 4.477110 1.110505 2.801403 2.181788 2.776917 4.201531 3.454827 5.199836 6.589617 3.334137 7.695208 2.600414 3.103744 4.128573 4.020853 5.261178 4.088497 5.065688 5.326767 1.763785 0.000000 5.095468 5.375260 5.787105 4.193594 4.982198 2.758332 4.693332 6.318095 2.176921 5.075862 1.107253 2.176077 2.768002 6.469069 4.194878 5.193254 6.206746 6.578585 3.009787 2.599883 3.937395 4.689857 5.649381 6.357014 6.978803 6.945589 2.552211 3.099630 0.000000 5.273173 4.781298 4.972775 4.139044 5.330776 2.772358 5.522967 6.509423 2.176281 4.499407 1.107613 2.175960 2.763777 5.577310 4.192611 5.188940 4.980065 6.575552 2.508754 3.188494 4.963818 5.574123 6.564112 6.387055 7.003331 7.339325 3.096553 2.540620 1.765674 0.000000 6.368640 5.468031 6.730653 5.189549 5.692241 4.188096 5.328267 6.656560 2.767375 5.804924 2.176966 1.107116 2.175889 6.342355 2.765707 4.194930 6.067933 5.189646 4.721183 4.406249 4.966581 4.790100 6.322488 6.333978 7.520219 7.164732 2.532849 3.106829 2.539025 3.093739 0.000000 6.507370 4.878608 6.040209 5.140719 5.994261 4.194055 6.066909 6.832019 2.762384 5.302861 2.176658 1.107186 2.175885 5.423115 2.767000 4.195414 4.800256 5.190789 4.416570 4.774989 5.810395 5.653314 7.146909 6.357040 7.536803 7.540601 3.075306 2.543019 3.093504 2.541499 1.765666 0.000000 7.711052 6.828324 7.341820 6.532108 7.565627 5.190841 7.510331 8.683688 4.191657 6.843542 2.767531 2.176449 1.107199 7.406748 2.175916 2.767754 6.556429 4.189935 5.040004 5.456473 6.918113 7.306579 8.543870 8.419309 9.302937 9.422813 4.734444 4.395957 3.093100 2.532877 3.093198 2.539111 0.000000 7.593193 7.260922 7.918653 6.569680 7.327962 5.184778 6.926707 8.545939 4.194261 7.238793 2.766585 2.176556 1.107126 8.103969 2.175886 2.768144 7.534128 4.190116 5.307412 5.135354 6.225324 6.660927 7.866562 8.401797 9.288956 9.124523 4.401164 4.744162 2.536640 3.085082 2.540486 3.093269 1.765635 0.000000 8.870741 7.757509 8.999068 7.677764 8.228370 6.577011 7.794609 9.157040 5.191462 8.172404 4.196433 2.768955 2.177291 8.397287 1.106910 2.175245 7.844315 2.765810 6.917647 6.742655 7.371127 7.192140 8.737670 8.759443 10.028408 9.631457 5.069555 5.385030 4.395166 4.735584 2.536771 3.092251 3.093836 2.540705 0.000000 8.971359 7.353822 8.495744 7.645199 8.440110 6.581413 8.316815 9.285096 5.188905 7.824157 4.196742 2.768435 2.177252 7.726359 1.106919 2.175203 6.910629 2.765934 6.714481 6.989881 7.964167 7.793083 9.351324 8.775619 10.040806 9.913784 5.360785 5.080568 4.737786 4.395820 3.089371 2.537579 2.540946 3.093764 1.764695 0.000000 4.843366 2.094987 2.516458 4.050860 4.714258 5.004972 6.092501 4.262938 5.182910 2.619778 6.401912 7.026300 8.359408 1.104727 9.203760 10.567147 2.190947 11.528847 5.036712 6.014478 6.627076 6.227666 6.794406 3.642521 3.991058 5.224317 5.589239 4.353660 7.239700 6.332891 7.343801 6.445334 8.302531 9.017596 9.450080 8.770158 0.000000 5.373718 1.992808 3.730486 4.322017 4.752663 5.118736 5.859476 4.251594 4.793537 3.249749 6.014030 6.283231 7.685046 1.104968 8.295442 9.738380 2.199469 10.537500 5.422121 6.129156 6.470777 5.667438 6.635190 3.295982 4.406119 5.061217 4.950278 3.840780 6.926108 6.173211 6.420077 5.592115 7.805838 8.419100 8.401465 7.786504 1.820698 0.000000 10.111058 9.456866 10.238397 9.034309 9.769632 7.683841 9.316068 10.909328 6.581961 9.587930 5.192611 4.196679 2.768753 10.118804 2.177089 1.107629 9.375607 2.167789 7.757342 7.672473 8.652648 8.921350 10.232439 10.659872 11.693585 11.451115 6.715078 6.948858 5.074234 5.367594 4.395698 4.737293 3.091278 2.537597 2.539424 3.092945 11.095843 10.328213 0.000000 10.199672 9.128194 9.798420 9.006696 9.948916 7.687737 9.757817 11.017196 6.580014 9.292540 5.192990 4.196384 2.768864 9.568563 2.177062 1.107653 8.608528 2.167792 7.576638 7.891060 9.163879 9.413192 10.761940 10.673171 11.704265 11.689898 6.937900 6.715384 5.374297 5.070125 4.736591 4.394872 2.537250 3.092105 3.092961 2.539151 10.522006 9.833736 1.767091 0.000000 6.611428 3.395962 4.037789 5.432268 6.419790 5.756344 7.567957 6.314360 5.401914 4.121465 6.146465 6.360132 7.443561 2.170571 8.032923 9.269290 1.096385 10.073429 5.588171 6.866858 7.894027 7.495300 8.478013 5.544683 6.320924 7.281110 5.985989 4.340947 7.187368 5.879788 6.879513 5.493796 7.220459 8.323617 8.451858 7.368007 2.598853 2.561837 9.990508 9.090660 0.000000 5.744929 2.646578 3.739021 4.379396 5.422133 4.402769 6.351943 5.626578 3.771815 3.419262 4.448377 4.603412 5.755743 2.173549 6.401206 7.703911 1.097294 8.580469 4.360299 5.490364 6.555235 6.196128 7.356345 4.901211 5.892083 6.581220 4.359894 2.684620 5.512533 4.300148 5.112824 3.768159 5.637819 6.612753 6.778634 5.831475 3.104135 2.572335 8.364345 7.615904 1.772586 0.000000 5.355127 2.777413 2.654292 4.220063 5.465789 4.401426 6.644959 5.678754 4.363948 2.934376 5.075704 5.659979 6.717673 2.169672 7.605568 8.796456 1.100831 9.823269 4.026923 5.490727 6.804628 6.775001 7.572605 5.164540 5.631593 6.742441 5.158450 3.474501 6.021659 4.659218 6.304669 5.015174 6.405038 7.457542 8.098386 7.141054 2.505387 3.111721 9.374371 8.559825 1.770353 1.768805 0.000000 11.509101 9.908397 11.030287 10.209052 10.973002 9.090076 10.740144 11.822236 7.729693 10.397432 6.621849 5.234887 4.228427 10.189833 2.804896 2.183212 9.283237 1.095907 9.175874 9.406431 10.334830 10.164271 11.735219 11.296770 12.605810 12.401287 7.848293 7.663148 6.974836 6.745473 5.414701 5.120238 4.421783 4.761383 3.128260 2.582754 11.234668 10.192575 3.091700 2.537285 9.597776 8.212051 9.513012 0.000000 12.228057 11.051162 12.003787 11.029555 11.785672 9.772701 11.414157 12.780101 8.527006 11.381789 7.241723 6.003873 4.708032 11.474276 3.492525 2.177510 10.585015 1.095769 9.822291 9.916045 10.867253 10.901476 12.362538 12.373114 13.576360 13.331088 8.647096 8.657592 7.347752 7.343720 6.173077 6.173785 4.867690 4.868101 3.775700 3.775659 12.497348 11.561848 2.504605 2.504463 10.990834 9.528775 10.698781 1.766343 0.000000 11.430860 10.212043 11.422890 10.233593 10.810997 9.086950 10.340853 11.722046 7.731534 10.662309 6.621708 5.235305 4.228486 10.708145 2.805086 2.183234 9.998523 1.095897 9.325710 9.224074 9.884765 9.710997 11.252065 11.284440 12.596110 12.176801 7.652332 7.868643 6.746596 6.971837 5.119532 5.417048 4.761280 4.421711 2.582841 3.128772 11.773756 10.670420 2.537227 3.091719 10.453832 8.910409 10.251910 1.766180 1.766382 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6120461 0.1412259 0.1253410</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.8758 -14.1653 2.0004</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.1981 -15.5970 -22.3883 -28.6356 -10.8081 35.9642 -5.2337 7.6660 4.7920 -3.4039</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9607.1746 -1767.7706 -669.5017 359.8025 -298.4416 325.8811 -66.1355 -102.5150 -75.7945 -1857.9978 -1736.7256 -424.6197 11.9046 -79.4202 74.6877</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="-3.268713"
                                 y3="1.898065"
                                 z3="-0.736418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.300098"
                                 y3="-1.473929"
                                 z3="0.444502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.921638"
                                 y3="-0.926661"
                                 z3="-1.143421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.333298"
                                 y3="0.793342"
                                 z3="-0.319704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.873696"
                                 y3="1.749113"
                                 z3="0.729982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.909857"
                                 y3="0.888458"
                                 z3="-0.880955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.019164"
                                 y3="2.880943"
                                 z3="1.279643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.014125"
                                 y3="1.306303"
                                 z3="1.636081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.210683"
                                 y3="0.410299"
                                 z3="0.073513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a41"
                                 x3="-2.394813"
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                           </atom>
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                                 id="a42"
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                                 z3="-0.644036">
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                           </atom>
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                                 id="a43"
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                                 y3="-3.280599"
                                 z3="-1.696731">
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                           </atom>
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                                 id="a44"
                                 x3="7.676888"
                                 y3="-1.748398"
                                 z3="1.226944">
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                           </atom>
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                                 id="a45"
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                                 y3="-0.626375"
                                 z3="0.420147">
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                           </atom>
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                                 id="a46"
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                                 y3="-0.077752"
                                 z3="1.830538">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                        </bondArray>
                        <formula concise="C15H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.353950 3.860396 3.784115 1.795604 0.000000 3.010009 4.578532 4.431986 3.499722 2.166075 4.834778 2.771455 1.105035 5.471124 3.994715 6.919602 7.830226 9.271838 5.612907 10.302061 11.724508 6.903281 12.811444 5.637102 4.973379 3.798053 3.083197 2.579009 1.790723 1.784723 0.000000 3.970950 3.567194 5.029565 2.858270 3.163190 2.184300 2.904998 4.263371 1.108462 3.814265 2.179687 2.808635 4.252642 4.942508 5.283702 6.692397 5.497094 7.822615 3.097818 2.532053 2.592629 2.682057 3.984133 4.118434 4.892844 5.036835 0.000000 4.294111 2.463749 4.231238 2.835630 3.761127 2.182207 4.159516 4.645114 1.105516 3.084080 2.184287 2.816732 4.256952 3.588761 5.289437 6.694872 3.863484 7.827129 2.552807 3.097809 3.994193 4.059126 5.259291 4.477837 4.911039 5.640956 1.772890 0.000000 5.078335 5.270805 6.241340 4.239088 4.946448 2.788783 4.582876 6.340909 2.184085 5.245250 1.110492 2.179934 2.810111 6.515962 4.252713 5.281525 6.530545 6.685258 3.084518 2.578305 3.711253 4.726311 5.487043 6.458100 6.851245 7.037908 2.539141 3.099837 0.000000 5.339996 4.596018 5.621184 4.227198 5.351943 2.790190 5.467883 6.606402 2.180242 4.743165 1.110391 2.179497 2.806381 5.558426 4.249873 5.275671 5.228554 6.681412 2.540326 3.140302 4.799680 5.624627 6.476315 6.694412 6.867294 7.485550 3.094924 2.538522 1.775713 0.000000 6.454616 5.531646 7.260219 5.317475 5.740447 4.245411 5.248059 6.789116 2.810261 6.076481 2.180610 1.110214 2.180176 6.609061 2.812587 4.255979 6.794317 5.279166 4.767082 4.440013 4.719618 4.827229 6.224326 6.481177 7.418245 7.537566 2.583882 3.143700 2.534992 3.095725 0.000000 6.658267 4.886989 6.729787 5.303313 6.088210 4.242895 6.031748 7.031836 2.802936 5.643613 2.179775 1.110183 2.180592 5.661478 2.813288 4.254478 5.549937 5.279436 4.431889 4.785809 5.612310 5.704621 7.107393 6.710281 7.427177 7.951451 3.126839 2.586030 3.095473 2.536381 1.775654 0.000000 7.810269 6.745698 8.093425 6.674667 7.627830 5.257959 7.459635 8.838340 4.247182 7.168932 2.808112 2.179735 1.110334 7.523367 2.179887 2.808393 7.051728 4.249139 5.116092 5.459723 6.727639 7.374955 8.454059 8.741164 9.207121 9.697875 4.784216 4.445652 3.133178 2.576026 3.095427 2.535696 0.000000 7.637268 7.226480 8.539511 6.685870 7.353210 5.259915 6.841484 8.646486 4.252097 7.514423 2.808851 2.180191 1.110322 8.260152 2.179715 2.811210 8.067787 4.249330 5.408935 5.159147 6.003088 6.719385 7.726408 8.566620 9.199906 9.361506 4.448499 4.791713 2.580851 3.128299 2.535961 3.096026 1.775739 0.000000 8.999141 7.863591 9.669246 7.860280 8.326995 6.683027 7.752931 9.351839 5.286320 8.525006 4.256941 2.816168 2.181503 8.733090 1.110373 2.179695 8.683812 2.801808 7.015501 6.813299 7.161170 7.271519 8.666009 8.971946 9.977682 10.086426 5.172543 5.475772 4.448023 4.788251 2.588674 3.140957 3.096548 2.535328 0.000000 9.143634 7.420020 9.274389 7.847576 8.566969 6.678947 8.300212 9.525442 5.279141 8.218578 4.254384 2.812722 2.181290 8.035466 1.110400 2.179682 7.745287 2.804366 6.790252 7.041684 7.775886 7.877502 9.317451 9.134216 9.980309 10.395420 5.460286 5.171703 4.788537 4.445824 3.135041 2.585686 2.537778 3.096286 1.776001 0.000000 4.949564 2.124052 2.456859 4.050795 4.772500 4.954823 6.145552 4.410441 5.259613 2.588937 6.515985 7.244149 8.594667 1.104230 9.518948 10.891628 2.188836 11.913250 4.891812 5.955003 6.628852 6.259631 6.875872 4.350488 3.677679 5.385356 5.683461 4.497361 7.312507 6.434209 7.563128 6.711912 8.528150 9.213128 9.769516 9.122179 0.000000 5.660547 2.055661 3.762036 4.427430 5.089021 5.008275 6.177635 4.840317 4.756756 3.289236 5.919082 6.283923 7.647454 1.101686 8.346062 9.761738 2.198707 10.631318 5.094892 6.077538 6.617002 6.000592 7.053480 4.409040 4.466467 5.887020 5.074080 3.778143 6.855958 5.958463 6.532751 5.577236 7.673399 8.393757 8.540729 7.829059 1.810297 0.000000 10.205801 9.484488 10.961312 9.204709 9.848648 7.800238 9.271276 11.074873 6.685662 9.934787 5.276797 4.251187 2.806757 10.357692 2.178399 1.109309 10.038953 2.181748 7.890592 7.737996 8.463930 9.018305 10.131320 10.882114 11.647082 11.793723 6.816431 7.043947 5.159696 5.449107 4.447395 4.785887 3.126275 2.578857 2.534682 3.093591 11.382642 10.353970 0.000000 10.335586 9.121579 10.616921 9.195833 10.053792 7.799089 9.734647 11.222912 6.681706 9.675108 5.277035 4.250176 2.808748 9.778116 2.178101 1.109286 9.241072 2.181941 7.693947 7.942313 8.991398 9.514192 10.694924 11.016880 11.650647 12.060032 7.038308 6.811723 5.458483 5.153982 4.786324 4.442132 2.577962 3.134462 3.093373 2.532113 10.833657 9.776084 1.774513 0.000000 6.694680 3.448864 4.134704 5.543216 6.653045 5.824105 7.872450 6.667122 5.817632 4.196030 6.604683 7.099460 8.169039 2.169716 8.956606 10.156759 1.105943 11.101347 5.401424 6.903195 8.089674 7.934265 8.772058 6.541317 6.071826 7.719539 6.526170 4.872960 7.571373 6.201091 7.695884 6.348108 7.841876 8.968002 9.441598 8.375640 2.552734 2.539708 10.805843 9.889869 0.000000 5.961196 2.729841 3.999632 4.616037 5.844720 4.510401 6.850438 6.203720 4.264699 3.613170 4.885120 5.336959 6.382449 2.184791 7.214626 8.421640 1.103896 9.425555 4.099457 5.589201 6.893381 6.876566 7.851838 6.063930 5.863266 7.302918 5.058408 3.312012 5.890510 4.477495 5.994926 4.609808 6.071925 7.180449 7.719151 6.696724 3.107129 2.553862 9.037429 8.183352 1.789637 0.000000 5.334908 2.804155 2.846469 4.301244 5.602934 4.508521 6.854487 5.889724 4.865848 3.029692 5.645826 6.480883 7.535560 2.181122 8.579598 9.746830 1.102713 10.882213 3.914582 5.514102 6.946301 7.129526 7.723972 6.028230 5.299017 6.919294 5.706948 4.152848 6.471698 5.153434 7.139096 5.966182 7.169796 8.171755 9.092034 8.200189 2.511295 3.110698 10.242246 9.461948 1.787989 1.796958 0.000000 11.702891 10.011383 11.866747 10.443006 11.126292 9.226507 10.744626 12.090424 7.857137 10.829370 6.723255 5.318024 4.284109 10.540188 2.842655 2.198218 10.154703 1.106558 9.298525 9.496163 10.169219 10.275877 11.713656 11.661087 12.579084 12.927266 7.982963 7.788672 7.072986 6.843141 5.497066 5.202678 4.474461 4.814137 3.161382 2.617005 11.638617 10.270649 3.108297 2.549339 10.674854 9.072731 10.622650 0.000000 12.394005 11.142637 12.831033 11.257940 11.926991 9.923090 11.415596 13.026045 8.668742 11.804016 7.359641 6.100110 4.780656 11.800324 3.540450 2.204771 11.386974 1.105646 9.973619 10.015180 10.709658 11.030742 12.319584 12.694052 13.565002 13.802555 8.793027 8.795246 7.463581 7.457560 6.269500 6.267860 4.936079 4.938601 3.819460 3.819846 12.881850 11.637493 2.531082 2.529249 11.984918 10.312676 11.732092 1.787268 0.000000 11.590010 10.348241 12.180241 10.453407 10.942957 9.229619 10.326842 11.955515 7.863105 11.066110 6.725034 5.321408 4.284339 11.086414 2.845358 2.198210 10.892931 1.106551 9.464647 9.326687 9.705450 9.818858 11.200910 11.536654 12.578922 12.680845 7.789794 7.996732 6.845086 7.070926 5.205934 5.503927 4.814093 4.470901 2.617281 3.169739 12.157555 10.829047 2.546927 3.108360 11.536510 9.857295 11.329793 1.785693 1.787245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5923820 0.1337926 0.1173215</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= 225 225 226 226 226 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 13530 NPrTT= 66892 LenC2= 11234 LenP2D= 34629.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 236 RedAO= T EigKep= 1.07D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 225 225 225 225 226 MxSgAt= 46 MxSgA2= 46.</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">-812.439599610180</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.621915388280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182315778100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.788922084076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167006695797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.491005494264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297916589812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.802993026751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.311987532487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.948735377815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145742351064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.950809921958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002074544142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951256173773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446251815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951342936173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086762400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951351249337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008313164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951499750219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148500881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951499649166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500047818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500138988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500178632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500179421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500179494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.951500179516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-812.951500180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.096241452896e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.643996844899e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646625662845e+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=397907031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188562 IEndB=      188562 NGot=   939524096 MDV=   548272974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272974 LenY=   548216837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.72511648e-01 -4.97456775e-01 1.22371798e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023668298 0.020651678 -0.029297216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008221261 0.008815184 0.016682888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029678185 -0.020768447 -0.061754354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880270 -0.004043715 -0.000640561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009076937 -0.009293090 0.005300415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002774190 0.005098806 -0.002862597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007521812 0.008451110 0.000771741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008878958 -0.008800565 0.009493174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359081 -0.002012680 -0.002573802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022256514 0.025450290 0.050141348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201856 -0.002078808 0.005066255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899933 0.002714701 -0.005702850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903257 -0.002565761 0.005559189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355883 -0.004210646 0.008911786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269490 0.002173069 -0.005238566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992547 -0.000417109 0.000457030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004496219 -0.005061611 -0.008688749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006173908 -0.000231836 -0.001271385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000601841 -0.001558307 0.002252600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000735236 -0.002574468 0.002392343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001516674 -0.000644160 -0.001552135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001295093 -0.001771393 0.004861186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004058507 0.001291853 0.001393409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656270 -0.000570666 0.001740601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048951 -0.000682386 -0.003094471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209636 0.005286770 0.002885977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545075 0.001263013 -0.000261720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800179 0.001774087 -0.001390951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315589 0.001877696 0.000777268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480202 -0.001655372 -0.000610933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242695 0.001805733 0.000801774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351502 -0.001852740 -0.000841857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306626 -0.001792091 -0.000776817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224815 0.001838506 0.000864498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292584 0.001985364 0.001010446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301764 -0.002096503 -0.000831235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223388 -0.002997934 0.000147231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001817339 -0.006552301 -0.003053267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705125 0.001255427 0.000428058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038989 -0.000922745 -0.000528176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538760 -0.005660875 0.001589889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385301 0.001245086 0.004404594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872449 0.000509174 -0.001527070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001963200 -0.006532794 0.000963762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006754691 0.000060691 -0.002121515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555854 0.003800765 0.005722762</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061754354</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009548911</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965878040704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891159142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013118438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965890926958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000232184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891236229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891251769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891260655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891261061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965891261045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-812.965891261</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.087933437171e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.592155126800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.621274420611e+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=397907031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188562 IEndB=      188562 NGot=   939524096 MDV=   548272974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272974 LenY=   548216837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-18.807273 -18.763659 -18.762655 -10.028946 -9.967838 -9.967580 -9.959699 -9.903416 -9.897589 -9.896375 -9.892114 -9.890322 -9.889314 -9.887443 -9.887095 -9.885864 -9.885057 -9.878694 -1.008445 -0.957890 -0.930239 -0.734310 -0.718853 -0.705581 -0.701453 -0.684190 -0.649764 -0.636894 -0.614586 -0.586369 -0.561049 -0.533764 -0.520262 -0.513223 -0.509039 -0.485803 -0.451320 -0.431333 -0.425621 -0.422627 -0.408596 -0.401738 -0.396206 -0.390442 -0.378743 -0.376349 -0.373871 -0.365215 -0.360140 -0.356486 -0.348039 -0.347768 -0.343085 -0.340515 -0.332049 -0.325859 -0.318603 -0.312315 -0.309565 -0.300004 -0.298496 -0.289045 -0.282612 -0.277914 -0.274709 -0.271797 -0.262291 -0.258065 -0.254053 -0.226827 -0.209521 -0.051079 0.025091 0.049507 0.067299 0.071835 0.083724 0.089832 0.091238 0.093880 0.099096 0.106823 0.112095 0.117908 0.120612 0.128041 0.131589 0.135557 0.141767 0.143942 0.152659 0.154622 0.159117 0.162172 0.166312 0.167750 0.171284 0.173330 0.178810 0.179569 0.184467 0.184906 0.191078 0.193017 0.195428 0.197848 0.200839 0.208547 0.212901 0.214968 0.222256 0.227150 0.233579 0.239384 0.240460 0.250834 0.252255 0.256413 0.264549 0.269556 0.279171 0.285080 0.294197 0.303392 0.305419 0.308305 0.313769 0.314388 0.317163 0.318644 0.326366 0.331125 0.335771 0.359285 0.363156 0.366696 0.369400 0.375774 0.388937 0.411122 0.413918 0.423275 0.429039 0.432325 0.440415 0.446410 0.458750 0.474037 0.481702 0.488879 0.494937 0.505782 0.512094 0.513938 0.527318 0.542737 0.553747 0.555180 0.567729 0.585213 0.624706 0.659426 0.689473 0.724408 0.740415 0.766973 0.784807 0.809700 0.829206 0.835320 0.846333 0.876541 0.876891 0.892190 0.896660 0.912212 0.923221 0.938540 0.949031 0.964345 0.983483 0.986194 0.993731 1.000699 1.016801 1.026240 1.051076 1.056690 1.059157 1.079380 1.083768 1.087423 1.095426 1.103060 1.124090 1.130949 1.136088 1.141019 1.141790 1.153971 1.164300 1.175621 1.182366 1.186366 1.199633 1.213977 1.234336 1.260579 1.286036 1.297693 1.320495 1.338723 1.377009 1.465051 1.550885 1.696383 1.714244 1.778527 22.373921 22.485433 22.502360 22.560654 22.564193 22.601895 22.609562 22.621925 22.636182 22.643965 22.659146 22.671619 22.683113 22.692463 22.697567 41.520729 41.547092 41.559232</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.087933437171D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11961.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 22:55:22 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.280226 -0.266790 -0.171297 0.264771 0.308463 -0.552509 -0.781079 -0.792586 -0.393083 0.112177 -0.388357 -0.394923 -0.382107 -0.259378 -0.360366 -0.359879 -0.685490 -0.709750 0.238230 0.224565 0.235297 0.223031 0.232225 0.251432 0.250276 0.223177 0.216461 0.223685 0.202035 0.202055 0.199977 0.196758 0.196304 0.196194 0.192262 0.191735 0.230790 0.217526 0.197103 0.197139 0.226127 0.224384 0.258910 0.212952 0.218687 0.213092</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13274 0.85889 0.97599 0.97980 1.21094 1.10587 0.98975 0.40373 0.35102 0.28131 1.13243 0.85924 0.95113 0.90464 1.21454 0.99982 1.19285 0.42282 0.19967 0.39828 1.13255 0.85912 0.97846 0.85712 1.03638 1.27801 1.05820 0.27138 0.41010 0.32565 1.17440 0.81373 0.75344 0.53083 0.86189 0.80700 0.87365 -0.02703 -0.06159 0.01787 1.17450 0.81388 0.76156 0.47706 0.87925 0.87200 0.75228 0.00330 0.01896 -0.03720 1.17428 0.81410 0.72272 0.67875 0.84072 0.93384 0.89494 0.04396 0.24542 0.17866 1.17421 0.81427 0.72549 0.70927 0.91355 0.89071 0.92349 0.20509 0.17918 0.21524 1.17420 0.81426 0.72545 0.71550 0.89075 0.92935 0.90954 0.16951 0.21706 0.18895 1.17428 0.81419 0.72116 0.63828 0.85078 0.92867 0.88042 0.05102 0.19385 0.13359 1.17464 0.81370 0.80267 0.32381 0.79866 0.87764 0.75919 0.13563 0.06829 0.13284 1.17430 0.81422 0.72296 0.62171 0.85963 0.90969 0.88322 0.04379 0.20437 0.14667 1.17431 0.81421 0.72334 0.62000 0.86021 0.90942 0.88157 0.05310 0.20104 0.15171 1.17431 0.81422 0.72396 0.61747 0.85980 0.90949 0.88203 0.05080 0.19283 0.14774 1.17445 0.81419 0.75107 0.60568 0.94908 0.67685 0.94581 0.15321 0.04563 0.14395 1.17432 0.81424 0.72488 0.61174 0.85971 0.90853 0.88091 0.04208 0.19078 0.14669 1.17431 0.81428 0.72449 0.60705 0.85418 0.91130 0.88326 0.05711 0.18735 0.14315 1.17423 0.81440 0.72784 0.67534 0.91619 0.90638 0.89594 0.19822 0.18418 0.17119 1.17426 0.81436 0.72495 0.68423 0.89145 0.91108 0.89603 0.18246 0.22403 0.19348 0.51203 0.26454 0.51049 0.26017 0.51149 0.24994 0.50743 0.27671 0.50741 0.26296 0.50669 0.27527 0.50898 0.23686 0.50802 0.27176 0.51567 0.27808 0.51206 0.25205 0.51398 0.29007 0.51383 0.29013 0.51391 0.29151 0.51379 0.29140 0.51365 0.29578 0.51364 0.29519 0.51355 0.29833 0.51355 0.29868 0.51031 0.25384 0.51599 0.26236 0.51415 0.29058 0.51417 0.29069 0.50693 0.27329 0.50871 0.26726 0.50824 0.23815 0.51095 0.27958 0.51137 0.27294 0.51094 0.27937</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.290027 -0.275394 -0.206963 0.255812 0.284402 -0.527392 -0.750485 -0.734579 -0.386252 0.112920 -0.380565 -0.388903 -0.372647 -0.259908 -0.353871 -0.356498 -0.663908 -0.696331 0.223437 0.229334 0.238573 0.215859 0.229626 0.218039 0.254165 0.220220 0.206250 0.235897 0.195960 0.196034 0.194586 0.194811 0.190572 0.191173 0.188119 0.187767 0.235850 0.221654 0.195274 0.195133 0.219783 0.224022 0.253603 0.209473 0.215687 0.209689</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.05165937e+00 -5.99774098e-01 1.14943133e+00</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">2.6731 -1.5245 2.9216</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2432</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.1257 -103.1706 -114.0474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1814 -14.5356 3.9861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0111 11.9440 1.0672 6.1814 -14.5356 3.9861</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.8006 -21.3261 -34.2772 -34.3652 -9.5328 41.4270 -11.1131 4.2045 1.5599 -8.2194</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10406.2095 -1832.4271 -635.9325 213.6437 -403.6728 237.8191 -112.0321 -132.4161 -119.8872 -1940.8290 -1828.5345 -433.8197 3.6871 -90.5704 49.8538</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">-812.9658913</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.611E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.634E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6734705,8.880048,0.7934225,4.5957348,-10.8068828,2.9635951</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H28O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0516594 -0.5997741 1.1494313</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="-3.26871331"
                        y3="1.89806458"
                        z3="-0.73641826">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004689 0.000000495 -0.000000968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007527 -0.000014042 0.000006110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000264 0.000002261 0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014364 0.000004423 0.000004788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005407 0.000005335 -0.000009953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005398 -0.000008897 0.000001509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005441 0.000001993 -0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010672 -0.000002958 0.000014052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007285 0.000001089 0.000000791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016030 0.000006593 0.000005407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002815 -0.000002902 -0.000004470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001936 0.000000514 0.000001082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002186 -0.000004218 -0.000007733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003419 0.000012758 -0.000000641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003515 0.000001077 0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002254 -0.000001836 -0.000010681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003632 -0.000007291 -0.000009604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002500 -0.000000606 -0.000003253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011603 0.000002860 0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000036 -0.000000981 0.000005135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004176 0.000004474 0.000005521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001402 -0.000004438 0.000003967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001710 -0.000003597 0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000156 -0.000002024 0.000005169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004271 -0.000001838 0.000005851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008468 -0.000002823 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001172 0.000002294 0.000006328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001301 0.000000300 -0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000605 0.000002361 -0.000001162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000628 0.000002455 0.000003502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000811 -0.000000062 -0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000964 0.000000969 -0.000002322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000285 0.000002006 0.000000391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000426 0.000001222 -0.000001444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000834 -0.000000475 -0.000003946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000289 0.000000009 -0.000003599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002141 0.000003796 -0.000001224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002380 -0.000000266 0.000000493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000890 -0.000000250 -0.000002799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001626 0.000000793 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000216 0.000000559 -0.000000449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002522 -0.000000696 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002372 0.000000297 0.000005435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000737 0.000000389 -0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001704 0.000000316 -0.000004467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001158 -0.000001441 -0.000005675</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3000979"
                        y3="-1.47392914"
                        z3="0.44450195"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.92163787"
                        y3="-0.92666137"
                        z3="-1.14342056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.33329751"
                        y3="0.79334172"
                        z3="-0.3197042"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.87369585"
                        y3="1.74911334"
                        z3="0.729982"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90985726"
                        y3="0.88845776"
                        z3="-0.88095491"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.01916408"
                        y3="2.88094257"
                        z3="1.27964344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.0141247"
                        y3="1.306303"
                        z3="1.6360814"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.21068259"
                        y3="0.41029932"
                        z3="0.07351311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96400799"
                        y3="-0.58893873"
                        z3="-0.41690778"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.60820662"
                        y3="0.5137394"
                        z3="-0.57749668"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.74788066"
                        y3="0.04827592"
                        z3="0.35618104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.14613275"
                        y3="0.14107566"
                        z3="-0.2953069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76951238"
                        y3="-2.89731754"
                        z3="0.42179719"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28926505"
                        y3="-0.32386558"
                        z3="0.63478542"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.68598529"
                        y3="-0.23468897"
                        z3="-0.0216397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.10235788"
                        y3="-3.67372024"
                        z3="-0.71663011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.82367773"
                        y3="-0.69713283"
                        z3="0.91427038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.86242052"
                        y3="0.30853122"
                        z3="-1.82458519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73899691"
                        y3="1.94396185"
                        z3="-1.16397145"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.20494886"
                        y3="3.16342133"
                        z3="0.59446579"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.57920738"
                        y3="2.59506691"
                        z3="2.25294207"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.65156746"
                        y3="3.77305762"
                        z3="1.44205962"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.61924779"
                        y3="0.82583736"
                        z3="2.55042217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68142162"
                        y3="0.59560522"
                        z3="1.121096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.61825798"
                        y3="2.18050209"
                        z3="1.93923312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.19173302"
                        y3="1.01728887"
                        z3="1.00081762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.01508227"
                        y3="-0.63381036"
                        z3="0.37968463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79619935"
                        y3="1.56261212"
                        z3="-0.89009444"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.62562118"
                        y3="-0.09382516"
                        z3="-1.50675981"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.73477317"
                        y3="0.65784018"
                        z3="1.28399225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.55851127"
                        y3="-0.99933215"
                        z3="0.6710835"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.15841975"
                        y3="-0.46858308"
                        z3="-1.22321164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.33451561"
                        y3="1.18885357"
                        z3="-0.61072347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.28178112"
                        y3="0.28774255"
                        z3="1.56150432"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10176114"
                        y3="-1.3710299"
                        z3="0.95302705"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.86892307"
                        y3="-2.90031714"
                        z3="0.31879088"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.47747633"
                        y3="-3.27821564"
                        z3="1.41343402"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.87136675"
                        y3="0.81099226"
                        z3="-0.34218726"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.69315379"
                        y3="-0.84814932"
                        z3="-0.94583126"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.39481326"
                        y3="-4.7389211"
                        z3="-0.66252878"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.00243035"
                        y3="-3.6147647"
                        z3="-0.64403619"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.41990259"
                        y3="-3.2805994"
                        z3="-1.69673063"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.67688778"
                        y3="-1.74839755"
                        z3="1.22694399"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.8102317"
                        y3="-0.62637478"
                        z3="0.42014671"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.85941426"
                        y3="-0.07775177"
                        z3="1.83053756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228277</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H28O3)]</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="-3.26871"
                        y3="1.89807"
                        z3="-0.73642"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3001"
                        y3="-1.47393"
                        z3="0.4445"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.92164"
                        y3="-0.92666"
                        z3="-1.14342"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3333"
                        y3="0.79334"
                        z3="-0.3197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8737"
                        y3="1.74911"
                        z3="0.72998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90986"
                        y3="0.88846"
                        z3="-0.88096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.01916"
                        y3="2.88094"
                        z3="1.27964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.01412"
                        y3="1.3063"
                        z3="1.63608"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.21068"
                        y3="0.4103"
                        z3="0.07351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.96401"
                        y3="-0.58894"
                        z3="-0.41691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.60821"
                        y3="0.51374"
                        z3="-0.5775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.74788"
                        y3="0.04828"
                        z3="0.35618"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.14613"
                        y3="0.14108"
                        z3="-0.29531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.76951"
                        y3="-2.89732"
                        z3="0.4218"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28927"
                        y3="-0.32387"
                        z3="0.63479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.68599"
                        y3="-0.23469"
                        z3="-0.02164"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.10236"
                        y3="-3.67372"
                        z3="-0.71663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.82368"
                        y3="-0.69713"
                        z3="0.91427"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.86242"
                        y3="0.30853"
                        z3="-1.82459"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.7390"
                        y3="1.94396"
                        z3="-1.16397"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.20495"
                        y3="3.16342"
                        z3="0.59447"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.57921"
                        y3="2.59507"
                        z3="2.25294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.65157"
                        y3="3.77306"
                        z3="1.44206"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.61925"
                        y3="0.82584"
                        z3="2.55042"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.68142"
                        y3="0.59561"
                        z3="1.1211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.61826"
                        y3="2.1805"
                        z3="1.93923"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.19173"
                        y3="1.01729"
                        z3="1.00082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.01508"
                        y3="-0.63381"
                        z3="0.37969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7962"
                        y3="1.56261"
                        z3="-0.89009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.62562"
                        y3="-0.09383"
                        z3="-1.50676"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.73477"
                        y3="0.65784"
                        z3="1.28399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.55851"
                        y3="-0.99933"
                        z3="0.67108"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.15842"
                        y3="-0.46858"
                        z3="-1.22321"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.33452"
                        y3="1.18885"
                        z3="-0.61072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.28178"
                        y3="0.28774"
                        z3="1.5615"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.10176"
                        y3="-1.37103"
                        z3="0.95303"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.86892"
                        y3="-2.90032"
                        z3="0.31879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.47748"
                        y3="-3.27822"
                        z3="1.41343"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.87137"
                        y3="0.81099"
                        z3="-0.34219"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.69315"
                        y3="-0.84815"
                        z3="-0.94583"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.39481"
                        y3="-4.73892"
                        z3="-0.66253"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.00243"
                        y3="-3.61477"
                        z3="-0.64404"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.4199"
                        y3="-3.2806"
                        z3="-1.69673"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.67689"
                        y3="-1.7484"
                        z3="1.22694"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.81023"
                        y3="-0.62638"
                        z3="0.42015"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.85941"
                        y3="-0.07775"
                        z3="1.83054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
               </bondArray>
               <formula concise="C15H28O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/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-2408.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=000228277-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228277</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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">0.000268 0.000054 0.114313 0.025422</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.494744e-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">1349.1214496293</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-3.268713"
                                 y3="1.898065"
                                 z3="-0.736418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.300098"
                                 y3="-1.473929"
                                 z3="0.444502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.921638"
                                 y3="-0.926661"
                                 z3="-1.143421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.333298"
                                 y3="0.793342"
                                 z3="-0.319704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.873696"
                                 y3="1.749113"
                                 z3="0.729982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.909857"
                                 y3="0.888458"
                                 z3="-0.880955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.019164"
                                 y3="2.880943"
                                 z3="1.279643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.014125"
                                 y3="1.306303"
                                 z3="1.636081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.210683"
                                 y3="0.410299"
                                 z3="0.073513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.964008"
                                 y3="-0.588939"
                                 z3="-0.416908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.608207"
                                 y3="0.513739"
                                 z3="-0.577497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.747881"
                                 y3="0.048276"
                                 z3="0.356181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.146133"
                                 y3="0.141076"
                                 z3="-0.295307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.769512"
                                 y3="-2.897318"
                                 z3="0.421797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.289265"
                                 y3="-0.323866"
                                 z3="0.634785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.685985"
                                 y3="-0.234689"
                                 z3="-0.02164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.102358"
                                 y3="-3.67372"
                                 z3="-0.71663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.823678"
                                 y3="-0.697133"
                                 z3="0.91427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.862421"
                                 y3="0.308531"
                                 z3="-1.824585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.738997"
                                 y3="1.943962"
                                 z3="-1.163971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.204949"
                                 y3="3.163421"
                                 z3="0.594466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.579207"
                                 y3="2.595067"
                                 z3="2.252942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.651567"
                                 y3="3.773058"
                                 z3="1.44206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.619248"
                                 y3="0.825837"
                                 z3="2.550422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.681422"
                                 y3="0.595605"
                                 z3="1.121096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.618258"
                                 y3="2.180502"
                                 z3="1.939233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.191733"
                                 y3="1.017289"
                                 z3="1.000818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.015082"
                                 y3="-0.63381"
                                 z3="0.379685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.796199"
                                 y3="1.562612"
                                 z3="-0.890094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.625621"
                                 y3="-0.093825"
                                 z3="-1.50676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.734773"
                                 y3="0.65784"
                                 z3="1.283992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.558511"
                                 y3="-0.999332"
                                 z3="0.671083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.15842"
                                 y3="-0.468583"
                                 z3="-1.223212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.334516"
                                 y3="1.188854"
                                 z3="-0.610723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.281781"
                                 y3="0.287743"
                                 z3="1.561504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.101761"
                                 y3="-1.37103"
                                 z3="0.953027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.868923"
                                 y3="-2.900317"
                                 z3="0.318791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.477476"
                                 y3="-3.278216"
                                 z3="1.413434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.871367"
                                 y3="0.810992"
                                 z3="-0.342187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.693154"
                                 y3="-0.848149"
                                 z3="-0.945831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.394813"
                                 y3="-4.738921"
                                 z3="-0.662529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.00243"
                                 y3="-3.614765"
                                 z3="-0.644036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.419903"
                                 y3="-3.280599"
                                 z3="-1.696731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.676888"
                                 y3="-1.748398"
                                 z3="1.226944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.810232"
                                 y3="-0.626375"
                                 z3="0.420147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.859414"
                                 y3="-0.077752"
                                 z3="1.830538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                        </bondArray>
                        <formula concise="C15H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.701774 0.000000 2.927634 2.334608 0.000000 1.506341 2.392829 2.481883 0.000000 1.525960 3.286109 3.430392 1.519003 0.000000 2.569903 3.044746 3.526240 1.533047 2.681885 0.000000 2.567474 4.443118 4.897805 2.648522 1.520984 3.141455 0.000000 2.556281 3.476699 3.566555 2.629335 1.522391 4.018276 2.566400 0.000000 3.869836 3.161008 4.510484 2.602534 3.425897 1.547661 3.539922 4.592760 0.000000 2.525890 1.402145 1.248572 1.522480 2.605763 2.572465 3.976317 2.984870 3.364172 0.000000 5.072077 4.502239 5.742317 3.959810 4.829400 2.563815 4.712796 6.094153 1.545182 4.706043 0.000000 6.388654 5.273234 6.905200 5.179800 5.885125 3.951640 5.621521 6.996106 2.578437 5.799085 1.545078 0.000000 7.632924 6.686513 8.182193 6.512225 7.274270 5.144375 6.928075 8.466276 3.961853 7.148553 2.580616 1.545366 0.000000 4.958464 1.498967 2.767813 3.789601 4.657806 4.414474 5.889586 4.549063 4.465780 2.463710 5.639000 6.254795 7.587636 0.000000 8.947411 7.678365 9.400325 7.762903 8.422603 6.495869 8.006234 9.498058 5.161978 8.324232 3.965022 2.583552 1.545313 8.462382 0.000000 10.205663 9.083099 10.689195 9.082574 9.792237 7.726364 9.337029 10.936867 6.508041 9.664579 5.162650 3.966293 2.582042 9.833242 1.545857 0.000000 5.692588 2.495277 3.322388 4.490604 5.665224 4.718318 6.852418 5.830157 4.759590 3.216854 5.596648 6.207173 7.333064 1.530984 8.227025 9.462818 0.000000 11.510906 10.164395 11.926409 10.339650 10.975058 9.056024 10.479392 12.027816 7.738926 10.870046 6.505664 5.160505 3.961061 10.830467 2.576954 1.544062 10.490286 0.000000 3.082364 3.223792 3.368752 2.159442 3.556166 1.108604 4.194233 4.785916 2.182816 2.683966 2.775129 4.225844 5.239499 4.354388 6.655199 7.779726 4.315476 9.163024 0.000000 2.566003 4.087322 4.286036 2.139745 2.860413 1.106065 2.913419 4.355842 2.187551 3.453167 2.810490 4.250036 5.279154 5.484126 6.687190 7.821879 5.798036 9.198580 1.768129 0.000000 2.762517 4.767269 5.208591 2.779596 2.191654 2.727527 1.101003 3.524957 3.139281 4.265838 4.038336 5.038430 6.209698 6.261807 7.371405 8.613569 7.019317 9.824574 3.757596 2.190044 0.000000 3.503786 4.510750 5.424466 3.230073 2.170426 3.630682 1.105712 2.823164 3.567468 4.379916 4.743724 5.367265 6.730168 5.910686 7.636394 9.027438 6.956273 10.052108 4.729509 3.578433 1.792662 0.000000 2.939768 5.352525 5.512273 3.476178 2.157023 4.092783 1.105523 2.824728 4.623153 4.751884 5.731269 6.648847 7.900536 6.748982 8.971805 10.266174 7.772778 11.401400 5.086744 3.714150 1.784034 1.787498 0.000000 3.475035 3.385850 4.099654 3.145210 2.173083 4.372536 2.898035 1.105801 4.579970 3.352011 6.099801 6.779353 8.298687 4.372068 9.184394 10.674177 5.763731 11.659202 5.196959 4.831435 3.888303 2.716696 3.294083 0.000000 2.672547 3.226679 2.832420 2.762008 2.179776 4.280032 3.512197 1.102536 5.006442 2.591932 6.515470 7.488605 8.952012 4.042886 10.024795 11.454832 5.315632 12.573443 4.831585 4.752085 4.353950 3.860397 3.784116 1.795604 0.000000 3.010008 4.578532 4.431986 3.499722 2.166075 4.834778 2.771456 1.105035 5.471124 3.994715 6.919602 7.830226 9.271838 5.612907 10.302061 11.724508 6.903280 12.811444 5.637101 4.973378 3.798053 3.083198 2.579009 1.790723 1.784723 0.000000 3.970950 3.567194 5.029565 2.858271 3.163190 2.184300 2.904998 4.263371 1.108463 3.814265 2.179688 2.808636 4.252643 4.942508 5.283702 6.692397 5.497094 7.822616 3.097819 2.532053 2.592629 2.682056 3.984133 4.118434 4.892844 5.036834 0.000000 4.294111 2.463749 4.231238 2.835630 3.761126 2.182207 4.159516 4.645113 1.105516 3.084080 2.184288 2.816733 4.256953 3.588761 5.289437 6.694872 3.863484 7.827130 2.552807 3.097808 3.994192 4.059125 5.259291 4.477837 4.911039 5.640956 1.772890 0.000000 5.078334 5.270804 6.241339 4.239088 4.946448 2.788782 4.582876 6.340908 2.184084 5.245250 1.110492 2.179934 2.810111 6.515961 4.252713 5.281525 6.530544 6.685258 3.084518 2.578305 3.711253 4.726310 5.487043 6.458100 6.851245 7.037907 2.539141 3.099836 0.000000 5.339996 4.596018 5.621184 4.227198 5.351943 2.790190 5.467883 6.606402 2.180242 4.743165 1.110390 2.179498 2.806382 5.558426 4.249873 5.275671 5.228554 6.681413 2.540326 3.140302 4.799680 5.624626 6.476315 6.694412 6.867294 7.485550 3.094924 2.538522 1.775713 0.000000 6.454615 5.531646 7.260219 5.317475 5.740447 4.245410 5.248059 6.789116 2.810261 6.076481 2.180609 1.110213 2.180176 6.609061 2.812587 4.255979 6.794317 5.279167 4.767082 4.440012 4.719618 4.827229 6.224325 6.481177 7.418245 7.537566 2.583881 3.143700 2.534992 3.095725 0.000000 6.658266 4.886989 6.729787 5.303314 6.088209 4.242894 6.031748 7.031836 2.802935 5.643613 2.179774 1.110183 2.180593 5.661477 2.813288 4.254478 5.549937 5.279436 4.431889 4.785808 5.612309 5.704620 7.107392 6.710280 7.427177 7.951450 3.126839 2.586030 3.095473 2.536381 1.775653 0.000000 7.810269 6.745698 8.093426 6.674667 7.627830 5.257959 7.459635 8.838341 4.247182 7.168932 2.808112 2.179735 1.110335 7.523367 2.179887 2.808392 7.051728 4.249139 5.116092 5.459723 6.727640 7.374955 8.454059 8.741164 9.207121 9.697875 4.784217 4.445653 3.133179 2.576027 3.095428 2.535697 0.000000 7.637269 7.226480 8.539511 6.685871 7.353210 5.259916 6.841484 8.646487 4.252097 7.514424 2.808851 2.180191 1.110322 8.260152 2.179715 2.811210 8.067787 4.249330 5.408936 5.159148 6.003088 6.719385 7.726408 8.566620 9.199906 9.361506 4.448500 4.791714 2.580852 3.128300 2.535961 3.096026 1.775739 0.000000 8.999141 7.863591 9.669246 7.860280 8.326994 6.683027 7.752930 9.351839 5.286319 8.525006 4.256941 2.816167 2.181503 8.733090 1.110374 2.179695 8.683812 2.801809 7.015501 6.813299 7.161170 7.271519 8.666008 8.971946 9.977683 10.086426 5.172542 5.475772 4.448023 4.788251 2.588674 3.140957 3.096548 2.535327 0.000000 9.143634 7.420020 9.274389 7.847576 8.566969 6.678947 8.300212 9.525442 5.279140 8.218578 4.254383 2.812722 2.181290 8.035465 1.110400 2.179682 7.745287 2.804366 6.790252 7.041683 7.775886 7.877502 9.317451 9.134216 9.980309 10.395420 5.460286 5.171704 4.788537 4.445824 3.135041 2.585686 2.537778 3.096286 1.776001 0.000000 4.949564 2.124052 2.456860 4.050795 4.772500 4.954824 6.145552 4.410441 5.259613 2.588937 6.515985 7.244149 8.594668 1.104230 9.518947 10.891627 2.188835 11.913250 4.891812 5.955003 6.628852 6.259631 6.875873 4.350487 3.677678 5.385356 5.683461 4.497361 7.312506 6.434209 7.563127 6.711912 8.528150 9.213128 9.769516 9.122179 0.000000 5.660548 2.055661 3.762037 4.427430 5.089021 5.008275 6.177636 4.840318 4.756756 3.289236 5.919082 6.283923 7.647454 1.101686 8.346062 9.761737 2.198706 10.631318 5.094892 6.077538 6.617002 6.000593 7.053481 4.409040 4.466467 5.887021 5.074080 3.778143 6.855958 5.958463 6.532751 5.577236 7.673399 8.393757 8.540729 7.829059 1.810297 0.000000 10.205801 9.484488 10.961312 9.204709 9.848648 7.800238 9.271277 11.074873 6.685662 9.934787 5.276797 4.251187 2.806757 10.357692 2.178399 1.109309 10.038954 2.181747 7.890592 7.737997 8.463931 9.018305 10.131320 10.882114 11.647082 11.793724 6.816431 7.043947 5.159696 5.449108 4.447395 4.785887 3.126276 2.578857 2.534682 3.093591 11.382642 10.353970 0.000000 10.335586 9.121579 10.616921 9.195834 10.053792 7.799089 9.734647 11.222912 6.681705 9.675109 5.277035 4.250176 2.808748 9.778116 2.178101 1.109285 9.241072 2.181941 7.693948 7.942313 8.991398 9.514192 10.694923 11.016880 11.650648 12.060032 7.038308 6.811724 5.458484 5.153983 4.786324 4.442132 2.577962 3.134462 3.093372 2.532113 10.833657 9.776084 1.774513 0.000000 6.694680 3.448864 4.134704 5.543216 6.653044 5.824105 7.872450 6.667122 5.817631 4.196029 6.604683 7.099460 8.169039 2.169715 8.956606 10.156758 1.105943 11.101347 5.401423 6.903195 8.089674 7.934265 8.772058 6.541317 6.071826 7.719539 6.526170 4.872960 7.571373 6.201091 7.695884 6.348107 7.841876 8.968003 9.441598 8.375639 2.552735 2.539708 10.805843 9.889869 0.000000 5.961197 2.729842 3.999633 4.616038 5.844720 4.510401 6.850439 6.203721 4.264699 3.613170 4.885120 5.336959 6.382449 2.184790 7.214626 8.421640 1.103896 9.425554 4.099457 5.589202 6.893381 6.876566 7.851839 6.063930 5.863266 7.302918 5.058408 3.312013 5.890509 4.477495 5.994925 4.609808 6.071925 7.180450 7.719150 6.696723 3.107130 2.553862 9.037429 8.183352 1.789637 0.000000 5.334908 2.804156 2.846469 4.301244 5.602934 4.508521 6.854487 5.889724 4.865848 3.029692 5.645826 6.480883 7.535561 2.181122 8.579598 9.746830 1.102713 10.882214 3.914582 5.514102 6.946301 7.129526 7.723973 6.028230 5.299016 6.919294 5.706948 4.152848 6.471698 5.153434 7.139096 5.966182 7.169797 8.171756 9.092035 8.200189 2.511295 3.110699 10.242246 9.461949 1.787989 1.796959 0.000000 11.702891 10.011383 11.866747 10.443007 11.126292 9.226507 10.744627 12.090425 7.857136 10.829370 6.723255 5.318024 4.284109 10.540187 2.842655 2.198219 10.154703 1.106558 9.298526 9.496163 10.169219 10.275877 11.713656 11.661088 12.579085 12.927267 7.982963 7.788673 7.072987 6.843141 5.497066 5.202679 4.474462 4.814138 3.161382 2.617005 11.638617 10.270649 3.108298 2.549340 10.674853 9.072731 10.622651 0.000000 12.394005 11.142638 12.831034 11.257941 11.926991 9.923090 11.415596 13.026046 8.668742 11.804016 7.359641 6.100110 4.780656 11.800324 3.540451 2.204772 11.386975 1.105646 9.973620 10.015180 10.709659 11.030742 12.319584 12.694052 13.565002 13.802555 8.793028 8.795246 7.463582 7.457561 6.269501 6.267861 4.936080 4.938601 3.819460 3.819847 12.881850 11.637492 2.531082 2.529249 11.984918 10.312676 11.732093 1.787268 0.000000 11.590010 10.348241 12.180241 10.453407 10.942957 9.229619 10.326842 11.955515 7.863105 11.066110 6.725034 5.321408 4.284339 11.086414 2.845358 2.198210 10.892931 1.106552 9.464647 9.326687 9.705450 9.818857 11.200910 11.536654 12.578922 12.680845 7.789793 7.996732 6.845086 7.070926 5.205934 5.503928 4.814093 4.470901 2.617281 3.169739 12.157555 10.829046 2.546927 3.108359 11.536509 9.857295 11.329793 1.785693 1.787245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H28O3</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="3.413358"
                                 y3="-1.665144"
                                 z3="-1.067806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.304168"
                                 y3="1.415527"
                                 z3="0.659127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.982312"
                                 y3="1.204259"
                                 z3="-0.950094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.431674"
                                 y3="-0.678567"
                                 z3="-0.491587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.976929"
                                 y3="-1.789624"
                                 z3="0.389105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.026708"
                                 y3="-0.712786"
                                 z3="-1.104068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.14685"
                                 y3="-3.024576"
                                 z3="0.704149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.078946"
                                 y3="-1.482447"
                                 z3="1.393533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.132675"
                                 y3="-0.443123"
                                 z3="-0.114942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.018464"
                                 y3="0.716276"
                                 z3="-0.324154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.509217"
                                 y3="-0.468892"
                                 z3="-0.816408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.686775"
                                 y3="-0.208574"
                                 z3="0.149438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.064385"
                                 y3="-0.223812"
                                 z3="-0.550644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.726569"
                                 y3="2.833063"
                                 z3="0.902175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.24529"
                                 y3="0.036532"
                                 z3="0.411477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.621366"
                                 y3="0.025776"
                                 z3="-0.292776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.062841"
                                 y3="3.779817"
                                 z3="-0.101334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.7969"
                                 y3="0.282785"
                                 z3="0.674795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.983783"
                                 y3="0.023625"
                                 z3="-1.93163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.898085"
                                 y3="-1.705813"
                                 z3="-1.573889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.359904"
                                 y3="-3.203984"
                                 z3="-0.044674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.673362"
                                 y3="-2.928232"
                                 z3="1.698697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.804197"
                                 y3="-3.913172"
                                 z3="0.725941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.64553"
                                 y3="-1.182952"
                                 z3="2.365772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.73504"
                                 y3="-0.673212"
                                 z3="1.032608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.70392"
                                 y3="-2.379156"
                                 z3="1.556082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.116905"
                                 y3="-1.204067"
                                 z3="0.690915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.020463"
                                 y3="0.535288"
                                 z3="0.376408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.654434"
                                 y3="-1.450637"
                                 z3="-1.314688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.523423"
                                 y3="0.293007"
                                 z3="-1.624044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.676769"
                                 y3="-0.972304"
                                 z3="0.955161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.540197"
                                 y3="0.771557"
                                 z3="0.649805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.073572"
                                 y3="0.540052"
                                 z3="-1.356417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.209958"
                                 y3="-1.203991"
                                 z3="-1.051515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.240808"
                                 y3="-0.729175"
                                 z3="1.215593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.100646"
                                 y3="1.015581"
                                 z3="0.914994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.827516"
                                 y3="2.885251"
                                 z3="0.834974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.397264"
                                 y3="3.023805"
                                 z3="1.936045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.763881"
                                 y3="-0.951346"
                                 z3="-0.798234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.625658"
                                 y3="0.792865"
                                 z3="-1.094068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.318379"
                                 y3="4.82638"
                                 z3="0.148697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.963995"
                                 y3="3.677956"
                                 z3="-0.073938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.417748"
                                 y3="3.575725"
                                 z3="-1.125231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.692931"
                                 y3="1.265708"
                                 z3="1.172312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.76785"
                                 y3="0.272944"
                                 z3="0.146011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.835081"
                                 y3="-0.489934"
                                 z3="1.465936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                        </bondArray>
                        <formula concise="C15H28O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H28O3/c1-5-7-8-9-10-11-12-15(13(16)17-6-2)14(3,4)18-15/h5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,9,6,10,5,4,3,2,1/E:(3,4)/CRV:13.3,16.1/rA:46OOO1CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s6;s2s3s4;s9;s11;s12;s2;s13;s15;s14;s16;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5923820 0.1337926 0.1173215</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= 13530 NPrTT= 66892 LenC2= 11234 LenP2D= 34629.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 236 RedAO= T EigKep= 1.07D-03 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 225 225 225 225 225 MxSgAt= 46 MxSgA2= 46.</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">-812.464468265916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.634314907359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169846641443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.730086122549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095771215190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.889590767918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.840495354631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.895022686671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.005431918753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.944950296808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049927610137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965292254065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020341957257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965970258258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678004193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.966035186536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064928278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.966048333984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013147448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719126534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000329207450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719280862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719377305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719549833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719596549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719597559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719597644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.965719597665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-812.965719598</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.087939856213e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.592156015847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.621274860999e+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=397907431.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188962 IEndB=      188962 NGot=   939524096 MDV=   548272574</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272574 LenY=   548216437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523396 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=397731839.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.60D+02 4.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.52D+01 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.90D-01 4.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.81D-05 5.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.54D-09 3.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.06D-13 2.17D-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 613 with 141 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 172.41 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">197.022 -5.342 173.126 -0.516 -1.987 147.081</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">269.488 -3.711 271.830 -21.607 -2.625 266.054</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">PT3338.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 23:09:26 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.80728 -18.76366 -18.76264 -10.02893 -9.96782 -9.96757 -9.95971 -9.90340 -9.89759 -9.89637 -9.89211 -9.89031 -9.88931 -9.88744 -9.88709 -9.88586 -9.88505 -9.87869 -1.00844 -0.95789 -0.93023 -0.73430 -0.71885 -0.70558 -0.70145 -0.68418 -0.64976 -0.63689 -0.61458 -0.58637 -0.56105 -0.53376 -0.52026 -0.51322 -0.50904 -0.48580 -0.45131 -0.43133 -0.42561 -0.42263 -0.40859 -0.40173 -0.39620 -0.39044 -0.37874 -0.37634 -0.37387 -0.36521 -0.36014 -0.35648 -0.34804 -0.34777 -0.34308 -0.34051 -0.33205 -0.32586 -0.31860 -0.31231 -0.30956 -0.30000 -0.29850 -0.28904 -0.28261 -0.27791 -0.27471 -0.27180 -0.26229 -0.25806 -0.25405 -0.22681 -0.20952</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.05108 0.02509 0.04951 0.06731 0.07185 0.08372 0.08983 0.09125 0.09388 0.09909 0.10683 0.11209 0.11792 0.12061 0.12804 0.13159 0.13557 0.14177 0.14395 0.15266 0.15462 0.15913 0.16217 0.16631 0.16776 0.17129 0.17334 0.17881 0.17958 0.18447 0.18491 0.19108 0.19303 0.19544 0.19785 0.20085 0.20855 0.21291 0.21496 0.22227 0.22715 0.23358 0.23938 0.24046 0.25083 0.25225 0.25647 0.26454 0.26955 0.27917 0.28508 0.29419 0.30339 0.30542 0.30831 0.31377 0.31439 0.31715 0.31864 0.32638 0.33112 0.33575 0.35928 0.36316 0.36670 0.36941 0.37578 0.38893 0.41113 0.41394 0.42329 0.42904 0.43233 0.44041 0.44641 0.45874 0.47408 0.48173 0.48892 0.49494 0.50584 0.51210 0.51393 0.52734 0.54269 0.55377 0.55521 0.56781 0.58524 0.62470 0.65942 0.68948 0.72446 0.74043 0.76698 0.78484 0.80970 0.82923 0.83534 0.84634 0.87655 0.87690 0.89221 0.89667 0.91223 0.92323 0.93857 0.94905 0.96435 0.98349 0.98620 0.99375 1.00071 1.01680 1.02625 1.05108 1.05670 1.05916 1.07938 1.08376 1.08742 1.09542 1.10306 1.12409 1.13095 1.13609 1.14102 1.14179 1.15398 1.16429 1.17562 1.18237 1.18637 1.19964 1.21397 1.23434 1.26059 1.28605 1.29769 1.32050 1.33873 1.37702 1.46507 1.55090 1.69640 1.71427 1.77854 22.37393 22.48543 22.50237 22.56066 22.56420 22.60191 22.60956 22.62193 22.63619 22.64397 22.65916 22.67163 22.68312 22.69247 22.69758 41.52074 41.54709 41.55924</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.290039 -0.275519 -0.207110 0.255610 0.284660 -0.526821 -0.750396 -0.734691 -0.386469 0.113413 -0.380532 -0.388866 -0.372621 -0.260001 -0.353822 -0.356453 -0.663928 -0.696327 0.223305 0.229133 0.238522 0.215803 0.229554 0.218045 0.254139 0.220224 0.206257 0.235919 0.195931 0.196020 0.194577 0.194782 0.190560 0.191150 0.188104 0.187742 0.235822 0.221697 0.195263 0.195120 0.219805 0.224022 0.253588 0.209465 0.215679 0.209681</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O 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="18">-0.290039 -0.275519 -0.207110 0.255610 0.284660 -0.074383 -0.066517 -0.042283 0.055708 0.113413 0.011419 0.000493 0.009089 0.197519 0.022024 0.033931 0.033487 -0.061502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09930915e+00 3.56829368e-01 1.20461618e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97022286e+02 -5.34243115e+00 1.73125629e+02 -5.15789563e-01 -1.98656319e+00 1.47081276e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-42.7638 -17.8060 -9.8727 -8.4444 -0.0005 -0.0002 0.0005 3.6020 15.5271</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">-39.9011 -17.4905 14.9712 35.8967 47.9446 59.8767 70.1897 81.8499 91.7123 103.8991 120.1659 126.4945 137.6392 142.8517 153.2346 175.7674 191.6822 207.7090 227.9439 229.7133 263.2853 286.9421 309.7641 319.8948 342.5580 369.4870 381.1696 412.7988 440.4389 459.3378 475.3936 514.5343 589.8731 670.2601 698.3771 717.8493 722.7480 730.4201 739.2597 775.8666 805.2842 814.5282 840.6697 867.2649 887.7965 894.2567 935.0650 942.1919 976.3754 988.5722 994.8603 1006.3847 1014.0060 1029.6737 1045.0913 1061.6072 1078.6915 1081.8392 1086.7186 1097.3050 1112.8973 1119.7378 1142.0319 1153.9449 1179.6635 1197.8520 1215.6041 1227.5076 1250.7102 1254.4016 1265.9593 1277.8120 1279.2840 1282.6569 1290.1163 1291.8907 1294.9381 1325.0617 1345.0252 1352.1551 1352.3763 1354.5478 1381.7543 1386.0934 1389.9228 1390.3603 1399.2394 1449.7431 1455.6121 1458.3002 1459.2485 1460.5377 1463.7070 1464.7705 1470.4620 1474.9304 1476.0309 1476.4018 1479.9693 1485.0490 1486.0287 1487.6657 1490.5536 1640.5316 2948.1461 2949.2222 2951.6683 2959.0200 2967.2072 2970.8373 2976.3096 2982.3519 2985.1538 2986.4703 2990.1219 2990.6748 2992.7077 3003.4633 3020.1039 3029.0427 3033.4567 3038.2889 3061.6413 3067.5060 3069.9476 3071.1678 3077.6150 3087.0517 3093.3144 3100.0356 3113.6872 3118.9459</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">1.5749 4.6011 3.7649 3.8257 3.4355 2.4806 1.9295 3.1542 3.1773 3.0207 2.7063 1.7925 1.7134 2.0804 1.8554 2.2590 2.1543 1.2658 1.1056 1.6104 2.4535 3.0252 2.5987 4.0603 3.9639 2.8341 3.1411 3.4852 3.5475 3.3982 3.4007 4.3216 3.7128 5.5255 4.1335 1.0628 1.0959 3.6773 1.2441 1.3301 1.4488 2.3166 1.6961 2.6255 1.8937 2.5385 1.3341 1.4044 1.6429 3.3300 1.6341 1.5508 3.1282 2.1244 3.2419 2.7594 2.3797 2.1647 2.2962 2.2074 1.8505 2.5609 2.4602 1.6790 2.1518 1.9452 1.3502 1.7483 1.9440 1.3671 1.6853 1.1099 1.0458 1.1746 1.2028 1.1323 1.1963 1.4016 1.4958 1.3823 1.6837 1.4885 2.7664 1.2161 1.3726 1.2332 1.2224 1.0502 1.0919 1.0678 1.0705 1.0613 1.0486 1.0695 1.0787 1.1006 1.0969 1.0454 1.0777 1.0525 1.0769 1.0794 1.0919 10.6742 1.0585 1.0586 1.0591 1.0589 1.0585 1.0366 1.0650 1.0942 1.0367 1.0692 1.0386 1.0908 1.0361 1.1007 1.1029 1.0596 1.0996 1.1026 1.1017 1.1007 1.0993 1.0988 1.0984 1.0976 1.1029 1.0995 1.0976 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0015 0.0008 0.0005 0.0029 0.0047 0.0052 0.0056 0.0125 0.0157 0.0192 0.0230 0.0169 0.0191 0.0250 0.0257 0.0411 0.0466 0.0322 0.0338 0.0501 0.1002 0.1468 0.1469 0.2448 0.2741 0.2280 0.2689 0.3499 0.4055 0.4224 0.4528 0.6741 0.7611 1.4625 1.1878 0.3227 0.3373 1.1559 0.4006 0.4718 0.5536 0.9055 0.7062 1.1635 0.8794 1.1961 0.6873 0.7346 0.9228 1.9174 0.9529 0.9254 1.8951 1.3271 2.0862 1.8323 1.6314 1.4927 1.5977 1.5660 1.3504 1.8918 1.8905 1.3172 1.7643 1.6445 1.1755 1.5520 1.7917 1.2675 1.5914 1.0677 1.0084 1.1385 1.1795 1.1135 1.1819 1.4500 1.5943 1.4890 1.8144 1.6092 3.1119 1.3766 1.5624 1.4046 1.4101 1.3005 1.3631 1.3379 1.3431 1.3339 1.3237 1.3520 1.3742 1.4107 1.4080 1.3425 1.3908 1.3675 1.4011 1.4075 1.4294 16.9260 5.4204 5.4248 5.4365 5.4626 5.4906 5.3901 5.5585 5.7342 5.4432 5.6187 5.4711 5.7483 5.4674 5.8501 5.9272 5.7277 5.9618 5.9971 6.0846 6.1022 6.1040 6.1063 6.1294 6.1631 6.2178 6.2254 6.2697 6.3387</array>
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         </module>
      </module>
   </module>
</module>
