<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.09876"
                        y3="1.87065"
                        z3="0.5580"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.39805"
                        y3="-2.12647"
                        z3="-1.58144"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58294"
                        y3="-1.65611"
                        z3="0.25505"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.59287"
                        y3="-0.70144"
                        z3="0.48473"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.37007"
                        y3="1.27454"
                        z3="-0.70306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0523"
                        y3="0.7512"
                        z3="0.57866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03424"
                        y3="1.97876"
                        z3="-0.38381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05226"
                        y3="0.99984"
                        z3="0.07458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28449"
                        y3="2.24729"
                        z3="-1.46043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.62564"
                        y3="-0.83003"
                        z3="-0.64968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.2785"
                        y3="-1.04435"
                        z3="1.82559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.43837"
                        y3="-1.6935"
                        z3="0.24791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62265"
                        y3="0.1611"
                        z3="-1.09396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.94865"
                        y3="-1.23487"
                        z3="-0.68463"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98386"
                        y3="1.26828"
                        z3="1.52373"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.15416"
                        y3="0.40727"
                        z3="-1.37884"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.88396"
                        y3="1.4247"
                        z3="0.85993"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3505"
                        y3="0.80689"
                        z3="1.43284"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.17666"
                        y3="2.74506"
                        z3="0.40636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.32239"
                        y3="2.55306"
                        z3="-1.26068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69374"
                        y3="0.34508"
                        z3="0.89942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.47639"
                        y3="3.15864"
                        z3="-0.88347"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.25615"
                        y3="1.78902"
                        z3="-1.67734"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.84583"
                        y3="2.55142"
                        z3="-2.41644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.0633"
                        y3="-1.83305"
                        z3="-0.67781"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.44683"
                        y3="-0.11762"
                        z3="-0.52503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.17406"
                        y3="-0.64619"
                        z3="-1.62968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.58334"
                        y3="-0.9665"
                        z3="2.66683"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.12108"
                        y3="-0.37694"
                        z3="2.02977"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.6684"
                        y3="-2.06724"
                        z3="1.82116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.70695"
                        y3="-1.66151"
                        z3="1.06087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.80749"
                        y3="-2.72216"
                        z3="0.18376"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.90755"
                        y3="-1.48278"
                        z3="-0.68859"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.54676"
                        y3="0.66405"
                        z3="-1.46735"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9234"
                        y3="0.16097"
                        z3="-1.9599"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.39179"
                        y3="0.32008"
                        z3="1.15244"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.45452"
                        y3="1.12086"
                        z3="2.46934"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.77307"
                        y3="2.02091"
                        z3="1.63057"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.59699"
                        y3="-3.07425"
                        z3="-1.3572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C12H24O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/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-3737.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=000221563.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000221563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 15 14 39 14 6 10 11 12 6 7 9 16 17 18 8 19 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4447 1.4418 1.3793 0.9941 1.2094 1.5528 1.5395 1.5445 1.5405 1.5434 1.5435 1.5349 1.1205 1.1065 1.1069 1.5326 1.1099 1.1072 1.5474 1.1125 1.0956 1.096 1.0949 1.0947 1.0943 1.0946 1.0941 1.0941 1.0947 1.094 1.0948 1.0969 1.4908 1.1164 1.113 1.097 1.0937 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 14 6 6 6 10 10 11 6 6 6 7 7 9 4 4 4 5 5 17 5 5 5 8 8 19 1 1 1 7 7 13 5 5 5 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 8 8 8 14 14 34 2 2 3 1 1 1 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">15 39 10 11 12 11 12 12 7 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 3 13 13 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">114.6436 112.9402 110.8702 108.0424 110.5392 108.8664 109.6143 108.8542 111.4386 111.1812 108.8799 109.1779 108.1269 107.9228 114.8885 108.8523 108.3282 109.6902 110.0919 104.463 112.5814 110.5613 110.5867 108.6039 109.8666 104.3021 103.2152 108.2041 109.8833 112.4374 111.6676 111.0814 111.819 111.1508 111.6031 107.2632 107.394 107.3688 111.3256 111.4145 111.6501 107.4226 107.2069 107.5927 111.6947 111.6191 111.2263 107.6027 107.2121 107.2454 111.591 111.1878 111.7283 107.2437 107.7746 107.0753 112.3846 108.2711 110.8559 109.4308 110.5413 105.0626 119.3004 109.8457 130.8539 111.2656 109.7743 102.7377 110.862 111.0309 110.9082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 15 15 8 8 8 39 39 10 10 10 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 19 19 19 20 20 20 1 1 1 7 7 7 21 21 21 8 8 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 8 15 15 15 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">7 13 21 36 37 38 3 13 5 17 18 5 17 18 5 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 17 18 4 17 18 4 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 1 13 21 1 13 21 1 13 21 14 34 35 14 34 35 14 34 35 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">155.7926 -84.8709 36.5678 52.4575 -70.6359 171.3251 -0.6126 179.3324 -58.964 64.4644 177.4889 -178.1836 -54.7552 58.2694 62.8047 -173.7668 -60.7423 -176.0251 -56.1328 64.1972 -57.3021 62.5902 -177.0798 61.666 -178.4417 -58.1117 -59.4726 61.0426 -179.2194 -179.9541 -59.4389 60.2992 60.6034 -178.8815 -59.1434 60.0924 179.7834 -60.647 -177.4016 -57.7106 61.859 -58.426 61.265 -179.1654 -134.0249 102.9942 -11.4216 103.9256 -19.0552 -133.471 -14.8457 -137.8265 107.7577 70.1419 -51.5276 -166.5349 -166.6584 71.6721 -43.3352 -49.4845 -171.154 73.8387 64.9152 -54.9289 -174.7617 -58.4374 -178.2816 61.8856 -175.7404 64.4154 -55.4174 -169.338 74.2929 -51.3547 -46.5636 -162.9327 71.4197 66.9383 -49.4308 -175.0784 102.8379 -18.1501 -132.8991 -143.8237 95.1884 -19.5606 -17.858 -138.8459 106.405 130.512 -49.5515 -109.1682 70.7683 6.075 -173.9885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8988 LenP2D= 29417.</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= 198 RedAO= T EigKep= 2.32D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 25 out of a maximum of 214</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="111">0.00056 0.00235 0.00251 0.00262 0.00295 0.00386 0.00454 0.00480 0.00561 0.00686 0.01094 0.01242 0.02076 0.03402 0.03534 0.03562 0.03829 0.04390 0.04532 0.04629 0.04653 0.04742 0.04890 0.05070 0.05143 0.05267 0.05336 0.05373 0.05411 0.05428 0.05442 0.05470 0.05521 0.05542 0.05623 0.06117 0.07755 0.08598 0.08874 0.09177 0.09872 0.10411 0.12767 0.12897 0.13029 0.14498 0.14821 0.15452 0.15727 0.15884 0.15987 0.16000 0.16000 0.16002 0.16008 0.16011 0.16023 0.16041 0.16107 0.16150 0.16189 0.16247 0.16344 0.17470 0.17625 0.18521 0.20393 0.22384 0.23485 0.24305 0.24659 0.26736 0.27690 0.27942 0.28158 0.28511 0.28592 0.29121 0.29281 0.30051 0.31311 0.31546 0.32106 0.32255 0.32515 0.32638 0.32792 0.32910 0.32988 0.33123 0.33786 0.34065 0.34155 0.34191 0.34248 0.34254 0.34277 0.34293 0.34302 0.34328 0.34345 0.34371 0.34418 0.34797 0.35271 0.36017 0.38249 0.40883 0.48287 0.48651 0.88515</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.85750434D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081134 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.78804 2.76639 2.65394 1.88313 2.36709 2.95810 2.93258 2.93601 2.93490 2.95124 2.93948 2.92947 2.09901 2.09855 2.09601 2.90927 2.09253 2.09517 2.93189 2.10050 2.09246 2.08543 2.09126 2.09158 2.09151 2.08941 2.09139 2.09172 2.09089 2.09013 2.09108 2.09077 2.86200 2.08527 2.09432 2.09844 2.09657 2.08183 1.99616 1.90257 1.94800 1.87785 1.93423 1.89979 1.90560 1.89729 1.94950 1.94967 1.89468 1.89909 1.89299 1.87567 2.05379 1.88917 1.86433 1.89011 1.91041 1.84522 2.01627 1.90300 1.91623 1.86863 1.89415 1.85879 1.83166 1.94034 1.90205 1.96248 1.93341 1.89309 1.92586 1.94999 1.94278 1.87906 1.87847 1.88490 1.92625 1.94200 1.94805 1.88205 1.87624 1.88663 1.93795 1.93811 1.93625 1.88329 1.88243 1.88354 1.95084 1.92554 1.95138 1.88383 1.87812 1.87081 1.98751 1.92490 1.89975 1.92080 1.85728 1.86856 2.12202 1.94772 2.21317 1.95434 1.94749 1.84815 1.89843 1.89799 1.91638 2.98969 -1.16749 0.91817 1.24221 -0.89050 -2.97497 0.02009 -3.09822 -1.02378 1.12467 3.10448 -3.10689 -0.95844 1.02137 1.10421 -3.03053 -1.05072 -3.08781 -0.99913 1.11006 -1.01774 1.07094 -3.10306 1.05097 3.13965 -1.03435 -1.04260 1.05284 -3.13572 3.12698 -1.06077 1.03386 1.05305 -3.13469 -1.04007 0.94646 3.04270 -1.16031 3.09908 -1.08787 0.99231 -1.11384 0.98240 3.06258 -2.45175 1.68346 -0.32025 1.69978 -0.44819 -2.45190 -0.36535 -2.51333 1.76615 1.20433 -0.90016 -2.93042 -2.91841 1.26028 -0.76998 -0.88306 -2.98756 1.26537 1.14841 -0.94147 -3.05033 -1.01194 -3.10181 1.07251 -3.05833 1.13498 -0.97388 -2.88087 1.29083 -0.83061 -0.75781 -2.86930 1.29245 1.24226 -0.86923 -2.99066 1.52130 -0.64804 -2.69313 -2.71395 1.39990 -0.64519 -0.56969 -2.73903 1.49906 -2.60136 0.56501 -0.42981 2.73655 1.58894 -1.52788</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00004 0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00007 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00008 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00008 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00003 0.00010 0.00006 0.00012 -0.00004 -0.00010 -0.00015 -0.00002 -0.00008 0.00009 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00004 0.00011 0.00019 0.00019 0.00073 0.00075 0.00073 -0.00002 0.00009 0.00054 0.00049 0.00050 0.00055 0.00050 0.00051 0.00058 0.00054 0.00054 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00013 0.00012 0.00010 0.00009 0.00009 0.00007 0.00011 0.00010 0.00008 -0.00017 -0.00017 -0.00022 -0.00011 -0.00011 -0.00016 -0.00014 -0.00014 -0.00019 0.00009 0.00011 0.00010 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 -0.00015 -0.00012 -0.00015 -0.00012 -0.00009 -0.00013 -0.00013 -0.00010 -0.00014 0.00013 0.00013 0.00013 0.00009 0.00009 0.00009 0.00012 0.00011 0.00011 -0.00001 -0.00002 -0.00009 -0.00002 -0.00003 -0.00010 0.00001 0.00000 -0.00007 0.00023 0.00017 0.00025 0.00027 0.00020 0.00028 0.00029 0.00022 0.00030 -0.00052 -0.00040 -0.00040 -0.00028 -0.00066 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">0.00015 -0.00015 -0.00019 0.00000 0.00009 0.00003 0.00002 -0.00004 0.00002 0.00005 -0.00015 0.00007 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00007 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00011 0.00008 -0.00006 0.00000 0.00010 -0.00005 0.00012 -0.00011 0.00012 -0.00004 -0.00010 0.00007 0.00005 -0.00009 -0.00003 -0.00001 0.00004 0.00011 -0.00003 -0.00008 0.00004 0.00015 0.00006 -0.00010 -0.00005 -0.00012 -0.00001 -0.00011 -0.00003 0.00003 0.00017 -0.00006 -0.00005 -0.00004 -0.00005 0.00005 0.00006 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00009 0.00004 -0.00004 -0.00006 -0.00003 0.00020 -0.00025 0.00008 0.00002 -0.00004 -0.00005 -0.00002 0.00006 -0.00001 0.00010 0.00009 0.00000 -0.00009 -0.00010 0.00071 0.00068 0.00052 -0.00009 -0.00016 -0.00015 0.00021 0.00037 -0.00046 -0.00035 -0.00043 -0.00036 -0.00025 -0.00033 -0.00028 -0.00017 -0.00025 -0.00034 -0.00038 -0.00035 -0.00041 -0.00046 -0.00042 -0.00050 -0.00055 -0.00051 0.00046 0.00045 0.00046 0.00057 0.00055 0.00057 0.00051 0.00050 0.00052 -0.00033 -0.00030 -0.00031 -0.00026 -0.00024 -0.00024 -0.00032 -0.00029 -0.00030 0.00024 0.00019 0.00024 0.00009 0.00004 0.00010 0.00030 0.00025 0.00030 -0.00006 -0.00007 -0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00002 -0.00020 -0.00020 -0.00020 -0.00037 -0.00037 -0.00036 -0.00041 -0.00041 -0.00040 -0.00032 -0.00020 -0.00027 -0.00017 -0.00005 -0.00012 -0.00039 -0.00027 -0.00034 -0.00054 -0.00078 -0.00070 -0.00060 -0.00084 -0.00076 -0.00040 -0.00064 -0.00057 0.00230 0.00247 0.00260 0.00278 0.00261 0.00278</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00020 -0.00010 -0.00014 0.00000 0.00006 0.00003 0.00000 -0.00003 0.00003 0.00005 -0.00014 0.00008 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00022 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00004 0.00007 -0.00002 -0.00002 0.00010 -0.00007 0.00013 -0.00013 0.00013 -0.00005 -0.00010 0.00012 0.00001 -0.00011 -0.00002 0.00000 0.00002 0.00006 0.00001 -0.00007 -0.00004 0.00018 0.00007 -0.00009 -0.00002 -0.00011 -0.00001 -0.00014 -0.00007 0.00012 0.00012 -0.00003 -0.00004 -0.00004 -0.00006 0.00005 0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00002 -0.00001 -0.00009 0.00007 0.00026 -0.00013 0.00004 -0.00008 -0.00019 -0.00007 -0.00010 0.00016 -0.00001 0.00008 0.00005 0.00000 -0.00006 -0.00006 0.00082 0.00088 0.00071 0.00064 0.00059 0.00059 0.00019 0.00046 0.00008 0.00015 0.00007 0.00019 0.00025 0.00018 0.00030 0.00037 0.00029 -0.00030 -0.00035 -0.00032 -0.00038 -0.00043 -0.00040 -0.00050 -0.00055 -0.00052 0.00058 0.00056 0.00057 0.00066 0.00064 0.00064 0.00062 0.00060 0.00060 -0.00050 -0.00047 -0.00053 -0.00037 -0.00035 -0.00040 -0.00045 -0.00043 -0.00048 0.00033 0.00029 0.00034 0.00012 0.00009 0.00014 0.00035 0.00032 0.00037 -0.00020 -0.00019 -0.00020 -0.00010 -0.00009 -0.00010 -0.00016 -0.00015 -0.00016 -0.00007 -0.00007 -0.00007 -0.00027 -0.00028 -0.00028 -0.00029 -0.00030 -0.00029 -0.00033 -0.00022 -0.00036 -0.00019 -0.00009 -0.00022 -0.00038 -0.00027 -0.00041 -0.00031 -0.00061 -0.00046 -0.00033 -0.00063 -0.00048 -0.00011 -0.00042 -0.00026 0.00178 0.00207 0.00220 0.00250 0.00195 0.00225</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.78823 2.76629 2.65380 1.88313 2.36715 2.95812 2.93258 2.93598 2.93493 2.95128 2.93934 2.92955 2.09899 2.09852 2.09601 2.90928 2.09253 2.09517 2.93167 2.10046 2.09243 2.08541 2.09123 2.09157 2.09147 2.08939 2.09137 2.09170 2.09086 2.09012 2.09104 2.09074 2.86193 2.08527 2.09439 2.09846 2.09656 2.08183 1.99620 1.90264 1.94798 1.87783 1.93433 1.89972 1.90572 1.89716 1.94962 1.94962 1.89457 1.89921 1.89300 1.87556 2.05376 1.88917 1.86435 1.89016 1.91042 1.84515 2.01623 1.90318 1.91630 1.86853 1.89413 1.85868 1.83166 1.94021 1.90197 1.96260 1.93353 1.89306 1.92582 1.94995 1.94273 1.87911 1.87852 1.88495 1.92623 1.94197 1.94810 1.88203 1.87624 1.88664 1.93795 1.93812 1.93625 1.88326 1.88244 1.88353 1.95083 1.92555 1.95144 1.88385 1.87811 1.87072 1.98758 1.92516 1.89962 1.92084 1.85720 1.86838 2.12195 1.94763 2.21333 1.95433 1.94758 1.84821 1.89843 1.89792 1.91631 2.99051 -1.16661 0.91889 1.24285 -0.88991 -2.97438 0.02028 -3.09776 -1.02369 1.12482 3.10455 -3.10669 -0.95819 1.02155 1.10451 -3.03017 -1.05043 -3.08811 -0.99948 1.10974 -1.01812 1.07051 -3.10346 1.05047 3.13909 -1.03487 -1.04202 1.05340 -3.13515 3.12763 -1.06013 1.03450 1.05367 -3.13410 -1.03947 0.94597 3.04223 -1.16084 3.09871 -1.08821 0.99190 -1.11429 0.98198 3.06209 -2.45142 1.68375 -0.31991 1.69990 -0.44810 -2.45177 -0.36500 -2.51301 1.76652 1.20413 -0.90035 -2.93063 -2.91851 1.26020 -0.77008 -0.88323 -2.98771 1.26520 1.14834 -0.94154 -3.05040 -1.01221 -3.10209 1.07224 -3.05862 1.13468 -0.97417 -2.88120 1.29060 -0.83096 -0.75800 -2.86939 1.29223 1.24189 -0.86950 -2.99107 1.52100 -0.64865 -2.69358 -2.71428 1.39926 -0.64567 -0.56981 -2.73945 1.49880 -2.59958 0.56708 -0.42761 2.73905 1.59089 -1.52563</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000057 0.000010 0.003573 0.000811</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.090731e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 15 14 39 14 6 10 11 12 6 7 9 16 17 18 8 19 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4754 1.4639 1.4044 0.9965 1.2526 1.5654 1.5519 1.5537 1.5531 1.5617 1.5555 1.5502 1.1107 1.1105 1.1092 1.5395 1.1073 1.1087 1.5515 1.1115 1.1073 1.1036 1.1066 1.1068 1.1068 1.1057 1.1067 1.1069 1.1064 1.1061 1.1066 1.1064 1.5145 1.1035 1.1083 1.1104 1.1095 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 14 6 6 6 10 10 11 6 6 6 7 7 9 4 4 4 5 5 17 5 5 5 8 8 19 1 1 1 7 7 13 5 5 5 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 8 8 8 14 14 34 2 2 3 1 1 1 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">15 39 10 11 12 11 12 12 7 9 16 9 16 16 5 17 18 17 18 18 8 19 20 19 20 20 7 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 35 34 35 35 3 13 13 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">114.3718 109.0094 111.6123 107.5928 110.823 108.85 109.1827 108.7064 111.6979 111.7077 108.5569 108.8098 108.4601 107.4681 117.6734 108.2416 106.8184 108.2951 109.4584 105.7234 115.5239 109.034 109.7917 107.0644 108.5267 106.5009 104.9466 111.1735 108.9793 112.442 110.7762 108.4661 110.3437 111.7262 111.3134 107.6622 107.6285 107.9968 110.3659 111.2684 111.6152 107.8334 107.5007 108.0958 111.0365 111.0454 110.9388 107.9043 107.8552 107.919 111.7751 110.3251 111.8056 107.9358 107.6085 107.1893 113.876 110.2888 108.8478 110.054 106.4142 107.0608 121.5827 111.5964 126.8055 111.9754 111.583 105.8913 108.7719 108.7466 109.8002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">15 15 15 8 8 8 39 39 10 10 10 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 7 7 7 9 9 9 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 7 7 7 16 16 16 5 5 5 19 19 19 20 20 20 1 1 1 7 7 7 21 21 21 8 8 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">8 8 8 15 15 15 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">7 13 21 36 37 38 3 13 5 17 18 5 17 18 5 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 17 18 4 17 18 4 17 18 8 19 20 8 19 20 8 19 20 22 23 24 22 23 24 22 23 24 1 13 21 1 13 21 1 13 21 14 34 35 14 34 35 14 34 35 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">171.2966 -66.8922 52.6075 71.1735 -51.022 -170.4532 1.1511 -177.5148 -58.658 64.4388 177.8737 -178.0115 -54.9146 58.5203 63.2665 -173.6367 -60.2018 -176.9182 -57.2457 63.6017 -58.3121 61.3604 -177.7922 60.2162 179.8887 -59.2639 -59.7367 60.3232 -179.6636 179.1625 -60.7776 59.2356 60.3354 -179.6048 -59.5916 54.2283 174.3341 -66.4808 177.564 -62.3303 56.8549 -63.8181 56.2876 175.4728 -140.4749 96.4553 -18.349 97.3904 -25.6794 -140.4837 -20.9332 -144.0029 101.1928 69.003 -51.5755 -167.9009 -167.2124 72.209 -44.1164 -50.5958 -171.1744 72.5002 65.799 -53.9421 -174.7708 -57.9797 -177.7208 61.4505 -175.2294 65.0296 -55.7992 -165.0616 73.9589 -47.5903 -43.4194 -164.399 74.0519 71.1765 -49.803 -171.3521 87.1643 -37.1297 -154.3048 -155.4978 80.2082 -36.9669 -32.6409 -156.9349 85.8899 -149.0467 32.3728 -24.6265 156.793 91.0397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.098764"
                                 y3="1.870652"
                                 z3="0.558002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.398051"
                                 y3="-2.126474"
                                 z3="-1.581442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.582939"
                                 y3="-1.656105"
                                 z3="0.255049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.592869"
                                 y3="-0.701439"
                                 z3="0.484733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.370073"
                                 y3="1.274541"
                                 z3="-0.703057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.052299"
                                 y3="0.751204"
                                 z3="0.57866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.034244"
                                 y3="1.978762"
                                 z3="-0.383814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.052264"
                                 y3="0.999844"
                                 z3="0.074581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.284491"
                                 y3="2.247292"
                                 z3="-1.460428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.625642"
                                 y3="-0.830031"
                                 z3="-0.649684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.2785"
                                 y3="-1.044353"
                                 z3="1.825587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.438371"
                                 y3="-1.693497"
                                 z3="0.247914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.622652"
                                 y3="0.161104"
                                 z3="-1.093955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.948652"
                                 y3="-1.234868"
                                 z3="-0.68463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.983862"
                                 y3="1.268284"
                                 z3="1.523729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.154155"
                                 y3="0.407269"
                                 z3="-1.378841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.883959"
                                 y3="1.424704"
                                 z3="0.859926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.350497"
                                 y3="0.806892"
                                 z3="1.432841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.176663"
                                 y3="2.745059"
                                 z3="0.406356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.322385"
                                 y3="2.553064"
                                 z3="-1.260676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.693742"
                                 y3="0.345081"
                                 z3="0.899423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.476392"
                                 y3="3.158636"
                                 z3="-0.883467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.256148"
                                 y3="1.789023"
                                 z3="-1.677336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.845829"
                                 y3="2.551416"
                                 z3="-2.41644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.063298"
                                 y3="-1.83305"
                                 z3="-0.677813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.446834"
                                 y3="-0.117615"
                                 z3="-0.525027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.174059"
                                 y3="-0.646187"
                                 z3="-1.629683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.583337"
                                 y3="-0.966502"
                                 z3="2.666831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.121079"
                                 y3="-0.376936"
                                 z3="2.02977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.668396"
                                 y3="-2.067237"
                                 z3="1.821157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.706946"
                                 y3="-1.66151"
                                 z3="1.060868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.807492"
                                 y3="-2.722164"
                                 z3="0.183757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.907554"
                                 y3="-1.482783"
                                 z3="-0.688592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.546755"
                                 y3="0.664048"
                                 z3="-1.467348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.923395"
                                 y3="0.160972"
                                 z3="-1.959901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.391786"
                                 y3="0.320084"
                                 z3="1.152436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.454524"
                                 y3="1.120863"
                                 z3="2.469337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.773068"
                                 y3="2.020908"
                                 z3="1.630573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.596988"
                                 y3="-3.074249"
                                 z3="-1.357197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C12H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6983977 0.3813339 0.3193078</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13233 0.85941 0.94008 0.90993 1.09116 1.14819 1.19631 0.26843 0.38915 0.34334 1.13232 0.85940 0.95104 0.88032 1.24137 1.00926 1.21250 0.48413 0.21507 0.43758 1.13244 0.85923 0.97286 0.82876 1.04871 1.27628 1.09084 0.32030 0.40497 0.27592 1.17438 0.81406 0.72870 0.45373 0.85576 0.85441 0.85522 -0.03496 0.00244 -0.02680 1.17431 0.81411 0.72230 0.54602 0.85964 0.88681 0.87323 0.00872 0.04567 0.03573 1.17431 0.81410 0.72188 0.66671 0.90733 0.87527 0.87588 0.18289 0.12632 0.12403 1.17430 0.81407 0.72369 0.66726 0.86485 0.87617 0.92270 0.09775 0.15444 0.23130 1.17446 0.81398 0.74658 0.54357 0.80663 0.85332 0.88517 -0.01258 0.05942 0.09214 1.17423 0.81423 0.72567 0.70732 0.90815 0.90088 0.91104 0.22133 0.19721 0.23101 1.17423 0.81424 0.72630 0.69254 0.89873 0.92242 0.89938 0.19139 0.23770 0.18722 1.17425 0.81421 0.72661 0.69484 0.91256 0.91935 0.88415 0.22090 0.23365 0.16314 1.17422 0.81422 0.72383 0.70918 0.89765 0.89963 0.92577 0.15824 0.20171 0.23347 1.17421 0.81414 0.72782 0.65338 0.93261 0.86549 0.90682 0.23327 0.09361 0.14451 1.17462 0.81388 0.81465 0.21023 0.75391 0.90699 0.79739 0.14160 0.10367 0.10142 1.17432 0.81426 0.74983 0.67236 0.86150 0.94978 0.84601 0.15210 0.18654 0.13138 0.51579 0.29794 0.51572 0.27650 0.51759 0.28543 0.50998 0.25347 0.51341 0.27132 0.51720 0.28027 0.51535 0.26688 0.51696 0.24384 0.51677 0.26636 0.51541 0.27264 0.51627 0.27077 0.51759 0.26043 0.51626 0.26968 0.51620 0.26926 0.51586 0.27069 0.51704 0.27543 0.51554 0.27227 0.51670 0.24817 0.49665 0.23335 0.50456 0.24419 0.51414 0.23704 0.51995 0.27707 0.51755 0.25874 0.47286 0.15478</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0761 -1.0361 -0.6642</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6348</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.8464 -94.1567 -94.3638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0663 -2.4407 2.1770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7242 0.9656 0.7585 -1.0663 -2.4407 2.1770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.5628 -69.5126 20.7355 24.2993 -2.2824 1.3681 39.2209 -2.1255 -7.6437 7.8399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3072.7471 -1288.0988 -777.7991 -11.7304 -9.1593 -106.8347 65.5308 19.2750 8.5830 -751.8889 -641.3425 -355.9332 43.8471 -28.6094 -9.6412</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="2.100703"
                                 y3="1.853389"
                                 z3="0.632582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.332623"
                                 y3="-1.593848"
                                 z3="-1.447753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.929981"
                                 y3="-1.890739"
                                 z3="0.37666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.843928"
                                 y3="-0.670269"
                                 z3="0.508954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.413818"
                                 y3="1.227124"
                                 z3="-0.721806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.107945"
                                 y3="0.709556"
                                 z3="0.577925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.04911"
                                 y3="1.906836"
                                 z3="-0.413324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.067936"
                                 y3="0.963413"
                                 z3="0.068632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.310496"
                                 y3="2.232005"
                                 z3="-1.489484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.962117"
                                 y3="-0.668493"
                                 z3="-0.567104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.486014"
                                 y3="-0.930043"
                                 z3="1.899687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.841475"
                                 y3="-1.815917"
                                 z3="0.201319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.644237"
                                 y3="0.092941"
                                 z3="-1.079096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.277037"
                                 y3="-1.200302"
                                 z3="-0.60918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.178782"
                                 y3="1.157358"
                                 z3="1.337078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.231764"
                                 y3="0.361753"
                                 z3="-1.393927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.838021"
                                 y3="1.47661"
                                 z3="0.912344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.358283"
                                 y3="0.633088"
                                 z3="1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.195348"
                                 y3="2.667955"
                                 z3="0.37754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.31105"
                                 y3="2.44993"
                                 z3="-1.31031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.69576"
                                 y3="0.288498"
                                 z3="0.869558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.452182"
                                 y3="3.154549"
                                 z3="-0.893736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.309239"
                                 y3="1.811537"
                                 z3="-1.698222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.853558"
                                 y3="2.523072"
                                 z3="-2.454449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.504558"
                                 y3="-1.633253"
                                 z3="-0.560521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.698796"
                                 y3="0.135851"
                                 z3="-0.379241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.54956"
                                 y3="-0.525935"
                                 z3="-1.582965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.716242"
                                 y3="-0.95362"
                                 z3="2.694491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.214915"
                                 y3="-0.137222"
                                 z3="2.155316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.018641"
                                 y3="-1.899746"
                                 z3="1.914388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.000524"
                                 y3="-1.829187"
                                 z3="0.919632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.350713"
                                 y3="-2.796881"
                                 z3="0.254674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.412573"
                                 y3="-1.724988"
                                 z3="-0.814488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.369258"
                                 y3="0.674811"
                                 z3="-1.673595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.818718"
                                 y3="-0.192153"
                                 z3="-1.761368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.845388"
                                 y3="0.608888"
                                 z3="0.638571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.781517"
                                 y3="0.442538"
                                 z3="2.086814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.764241"
                                 y3="1.941642"
                                 z3="1.84283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.69329"
                                 y3="-2.466046"
                                 z3="-1.128027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.210567 0.000000 3.756746 2.320352 0.000000 5.552793 6.544577 4.929225 0.000000 3.818172 5.568985 4.701988 2.675834 0.000000 4.361658 6.245704 4.806962 1.565358 1.561726 0.000000 2.391332 4.976038 4.354590 3.911915 1.555506 2.579701 0.000000 1.475366 3.737354 2.997363 4.262099 2.617908 3.226460 1.539519 0.000000 4.909704 6.817895 6.201706 3.563917 1.550208 2.575472 2.525416 3.930758 0.000000 6.675097 7.405744 6.091091 1.551853 3.179799 2.578383 4.686960 5.326228 3.462879 0.000000 6.369024 7.624946 5.707499 1.553671 3.977386 2.516827 5.020978 5.260837 4.781932 2.525894 0.000000 5.402829 5.435076 3.776271 1.553081 3.208606 2.567265 4.177230 4.025787 4.411856 2.530647 2.524626 0.000000 2.497475 2.414915 2.477066 4.821620 3.281117 4.147866 2.569220 1.551490 4.514856 5.680943 6.019893 4.175331 0.000000 3.301226 1.404402 1.252610 5.268344 4.418993 4.927965 3.886338 2.569633 5.796648 6.261919 6.291281 4.242409 1.514508 0.000000 1.463909 3.917664 3.431152 6.348154 5.033473 5.359695 3.747654 2.470272 6.267097 7.612626 7.006660 5.944182 3.053802 3.187416 0.000000 4.175770 4.965974 4.266770 2.699093 1.110747 2.185603 2.178884 2.791002 2.161166 3.033129 4.195030 2.767455 2.905642 3.920144 5.248266 0.000000 4.960970 7.285233 5.861726 2.184456 2.181981 1.110504 3.117774 4.028861 2.572485 2.837926 2.680806 3.512747 5.096175 5.970319 6.040219 3.023550 0.000000 3.745681 5.918354 4.267656 2.164555 2.196200 1.109159 2.568042 2.783241 3.430021 3.508756 2.688600 2.765564 3.925838 4.536606 4.567583 2.801769 1.769472 0.000000 2.449574 5.825911 5.029782 4.263331 2.183856 2.744724 1.107318 2.144008 2.854765 5.119842 5.107936 4.779738 3.483756 4.695712 3.819341 3.087203 2.947718 2.553786 0.000000 2.708052 5.049845 4.930335 4.795753 2.194712 3.527870 1.108715 2.164275 2.636683 5.341991 6.012154 5.011570 2.717764 4.204864 4.111361 2.597643 3.975448 3.659096 1.775615 0.000000 2.116343 3.983241 2.552513 3.684924 2.804243 2.850105 2.195367 1.111534 4.287176 4.967458 4.475851 3.363431 2.176028 2.627475 2.671871 2.973900 3.728411 2.147224 2.588044 3.093802 0.000000 4.975080 7.504543 6.802365 4.092705 2.196070 2.874417 2.749970 4.256578 1.107284 4.123378 5.055286 5.126172 5.117464 6.435154 6.377543 3.088579 2.495250 3.574640 2.635567 2.881921 4.607926 0.000000 5.890829 7.468180 6.742507 3.353729 2.210779 2.799698 3.505494 4.795910 1.103563 2.802896 4.526860 4.349829 5.279565 6.439229 7.192734 2.551543 2.673813 3.839688 3.839083 3.696554 4.995313 1.784776 0.000000 5.061069 6.697682 6.466225 4.467664 2.207918 3.542435 2.793201 4.163364 1.106648 4.265464 5.792014 5.087247 4.475679 5.859211 6.447116 2.486490 3.660539 4.314043 3.284937 2.449476 4.747775 1.786880 1.788063 0.000000 7.563706 7.887340 6.507526 2.197454 4.214314 3.539571 5.692532 6.179903 4.540606 1.106819 2.754008 2.775928 6.407522 6.795576 8.391788 3.922473 3.823340 4.341303 6.160328 6.358038 5.725518 5.219802 3.819650 5.281080 0.000000 7.085683 8.284761 6.972742 2.208903 3.478405 2.820959 4.975654 5.843000 3.366077 1.106778 2.792935 3.508665 6.381669 7.106365 8.126836 3.619520 2.632168 3.813510 5.221620 5.596463 5.539317 3.797962 2.545290 4.254491 1.788943 0.000000 6.518843 6.965857 5.977306 2.212436 2.894167 2.876480 4.420361 5.125154 3.024939 1.105667 3.506595 2.786625 5.254752 5.945777 7.525339 2.489158 3.277658 3.872242 5.029439 4.882051 4.970001 3.901953 2.352619 3.596158 1.784255 1.790992 0.000000 5.944218 7.359134 5.276166 2.207524 4.257117 2.759716 4.995430 4.989004 5.274323 3.503070 1.106715 2.779331 5.860804 5.992323 6.407037 4.544123 3.016106 2.461443 4.983872 6.065235 4.063865 5.460966 5.224334 6.272416 3.775590 3.816451 4.378808 0.000000 6.794724 8.489358 6.633113 2.207771 4.240922 2.764872 5.303774 5.785686 4.746011 2.785270 1.106891 3.502761 6.696570 7.135687 7.550643 4.663185 2.458714 3.055598 5.214061 6.260054 5.094030 4.820757 4.412218 5.822638 3.114125 2.594743 3.816876 1.789758 0.000000 7.292148 8.089416 6.144167 2.206084 4.848911 3.499336 5.972059 6.121909 5.619206 2.770736 1.106450 2.771585 6.708199 6.818591 7.841051 4.881190 3.714531 3.710237 6.151696 6.932862 5.301477 5.990430 5.227602 6.582982 2.536199 3.141178 3.786670 1.788843 1.789710 0.000000 4.823004 4.943284 2.981017 2.215827 3.493733 2.790763 4.079194 3.577896 4.900321 3.511214 2.818977 1.106051 3.832002 3.670854 5.153670 3.194722 3.782161 2.532535 4.600701 5.000370 2.713756 5.498475 5.043629 5.572634 3.808871 4.384707 3.802505 2.619243 3.836922 3.178608 0.000000 6.448483 6.053582 4.377250 2.197817 4.245457 3.529664 5.279067 5.085429 5.322913 2.793201 2.734970 1.106553 5.107801 4.971055 6.883526 3.734555 4.351175 3.747354 5.875808 6.087953 4.379343 6.062067 5.096085 5.990694 2.580236 3.810020 3.157743 3.079599 3.763173 2.518230 1.789305 0.000000 5.219378 4.789062 3.552320 2.216463 2.953567 2.889526 3.900015 3.763021 4.113354 2.770839 3.506827 1.106385 3.566367 3.732382 5.832470 2.173231 3.906927 3.229733 4.711742 4.543859 3.366780 4.989684 4.109177 4.574927 3.103753 3.801502 2.568073 3.821975 4.381079 3.777419 1.785445 1.781058 0.000000 2.603771 2.475054 3.313391 5.809481 3.939875 5.011576 2.992436 2.193646 4.935468 6.566208 7.044722 5.239208 1.103476 2.158132 3.154732 3.625407 5.869047 4.826277 3.841481 2.742124 3.068788 5.477550 5.791207 4.675251 7.335901 7.205776 6.040067 6.898861 7.659719 7.765772 4.934598 6.168386 4.560630 0.000000 3.399813 2.895310 2.948094 4.335659 2.842403 3.853664 2.641231 2.178610 3.967675 4.950712 5.698993 3.683121 1.108267 2.114379 4.122069 2.155528 4.827550 3.919544 3.712610 2.727963 2.677296 4.759410 4.588986 3.872192 5.644118 5.697439 4.384643 5.738506 6.378157 6.310871 3.630052 4.571031 2.867896 1.778624 0.000000 2.143069 3.076967 3.159987 6.811754 5.467366 5.954493 4.237719 2.857404 6.712528 8.002654 7.596590 6.197683 2.839304 2.699957 1.110448 5.474449 6.745061 5.257959 4.542624 4.436115 3.174297 6.963313 7.622050 6.760833 8.728494 8.617585 7.804377 7.051470 8.235635 8.352479 5.431948 7.080841 5.933339 2.743978 3.944883 0.000000 2.137475 4.116279 3.015613 5.947573 5.109282 5.123952 4.050594 2.698283 6.474620 7.331730 6.418796 5.479760 3.382101 3.197155 1.109456 5.313051 5.833343 4.202059 4.090944 4.655457 2.419881 6.605322 7.300545 6.814368 8.025222 7.882294 7.381582 5.704725 7.020746 7.194316 4.563647 6.339587 5.541310 3.790064 4.366224 1.804689 0.000000 2.059089 4.849116 4.494586 7.229744 5.822387 6.131932 4.430924 3.372650 6.934772 8.503951 7.798462 6.945348 4.055831 4.253932 1.101657 6.158954 6.683706 5.306222 4.284034 4.703741 3.618801 6.899554 7.911390 7.096784 9.323573 8.934286 8.444921 7.148743 8.251439 8.679553 6.146090 7.897373 6.877857 3.989497 5.120491 1.798071 1.809029 0.000000 4.928854 0.996511 2.388371 6.974220 6.315622 6.830010 5.799867 4.481703 7.632024 7.883595 7.941584 5.729175 3.278632 1.969031 4.412541 5.685359 7.897193 6.439918 6.614091 5.969890 4.534649 8.331434 8.225463 7.577481 8.259559 8.818029 7.511982 7.614537 8.873751 8.309684 5.160463 6.208968 5.168879 3.451911 3.719526 3.549538 4.430168 5.315895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7504757 0.3227040 0.2804215</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 8888 LenP2D= 28879.</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= 198 RedAO= T EigKep= 2.68D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 195 195 MxSgAt= 39 MxSgA2= 39.</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">-695.969395694061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.132827746209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163432052148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.321107405601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188279659392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.356739112171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.964368293430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.304072764576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.947333652405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.417806869704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113734105128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.417987122263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180252559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418237976822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250854559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418263631572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025654750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418029508126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000234123446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418029921146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418029899653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418030180729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418030214481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418030215226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418030215342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.418030215343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.418030215</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.936470811469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.880885753526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362677286450e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 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">-4.23357989e-01 -4.07648206e-01 -2.61326804e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152431 0.014549196 0.000714330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013822725 -0.012490162 -0.024861216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036908785 -0.012337888 0.057633777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002778163 -0.000841429 0.006855875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444244 0.003889246 -0.005238848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328636 -0.001989319 0.003348899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005568807 -0.001752852 -0.000807496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987540 0.012325751 -0.003878140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003557970 -0.002918802 -0.003979083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755830 0.000284353 -0.001073719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032322 -0.001163651 -0.001769121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878267 0.001063923 -0.003110255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429170 0.009339887 -0.012733125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023503745 0.004010027 -0.045194424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008868065 0.006763231 -0.003576816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806493 0.006280125 0.003303625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002393734 0.000909878 -0.001265604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496077 -0.001868989 0.001070517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774671 -0.004134998 0.001370413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002503520 -0.002945017 -0.002199816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001417482 0.000586761 -0.001832541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094395 0.005397668 0.005318046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441855 -0.001915219 -0.001274285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559013 0.002192745 -0.006656440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092132 -0.007556983 0.000760364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005741808 0.005427364 0.001688773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030893 0.001133832 -0.006492571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006099601 0.001302325 0.005667740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005967271 0.005818011 0.000709877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574384 -0.007620389 -0.000809715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161616 0.000833216 0.007070312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003826997 -0.006869419 -0.000324261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664536 -0.000680716 -0.003918675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212374 -0.001578997 0.005794070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664253 -0.004513768 0.006440685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045346 -0.005326657 0.002458168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327023 -0.004133679 0.010380384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006150141 -0.000923699 0.006595766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013888 0.001455095 0.003814531</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057633777</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009529670</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">-696.433366131281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433397864704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031733423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433397811818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398071205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398141468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398163346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398163742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398163752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433398163753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-696.433398164</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.928771083373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.821953329377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.333692597958e+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=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.816486 -18.772736 -18.758769 -10.044087 -9.952187 -9.931471 -9.919082 -9.906788 -9.901484 -9.888845 -9.882605 -9.879123 -9.875646 -9.874558 -9.872081 -1.021777 -0.941478 -0.927139 -0.749024 -0.728582 -0.701109 -0.654391 -0.611553 -0.606664 -0.602481 -0.600589 -0.570631 -0.526362 -0.502193 -0.469393 -0.457989 -0.443690 -0.422280 -0.419954 -0.407867 -0.396259 -0.393541 -0.385871 -0.377358 -0.368176 -0.366597 -0.359755 -0.350257 -0.347710 -0.340187 -0.328921 -0.326151 -0.313635 -0.310234 -0.305181 -0.299866 -0.287114 -0.283327 -0.280962 -0.269210 -0.261702 -0.256797 -0.256090 -0.239808 -0.203660 -0.057663 0.031526 0.052933 0.070691 0.079972 0.085034 0.095161 0.096573 0.113162 0.119679 0.122299 0.126731 0.132517 0.135080 0.141471 0.142435 0.145833 0.149853 0.155281 0.164837 0.167862 0.170274 0.179144 0.182341 0.185978 0.188777 0.196569 0.197254 0.201915 0.208119 0.215246 0.225839 0.228233 0.239895 0.244623 0.248560 0.255147 0.261814 0.266248 0.276671 0.284185 0.293978 0.300124 0.309199 0.317748 0.323687 0.331663 0.342836 0.345330 0.362317 0.371040 0.371874 0.383414 0.392110 0.394760 0.405866 0.411443 0.419940 0.423344 0.434939 0.446706 0.450508 0.467169 0.474364 0.489196 0.501854 0.511129 0.522075 0.542418 0.545608 0.553732 0.587809 0.594522 0.611596 0.668732 0.670233 0.720320 0.730065 0.752820 0.779775 0.797692 0.805490 0.827111 0.851328 0.876785 0.890763 0.908952 0.921437 0.933272 0.959201 0.966866 0.977633 0.985657 1.005779 1.032927 1.042206 1.055038 1.059339 1.083152 1.087345 1.097577 1.112107 1.129074 1.141624 1.149335 1.154027 1.170250 1.178183 1.193111 1.207107 1.212572 1.243685 1.278371 1.302840 1.325715 1.333061 1.364912 1.402810 1.439942 1.456836 1.611552 1.720968 1.779728 22.383372 22.483690 22.507560 22.550867 22.598187 22.640635 22.652418 22.658747 22.663364 22.686074 22.698945 22.707425 41.455989 41.531357 41.564878</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116003 29.116956 29.117879 15.957633 15.959766 15.958511 15.954767 15.961544 15.959438 15.956206 15.957298 15.956575 15.956600 15.956498 15.956486 2.508567 2.845297 2.477017 1.334546 1.458309 1.441577 1.536804 1.329712 1.336944 1.429269 1.479645 1.782324 1.561890 1.297268 1.253035 1.458827 1.235511 2.119985 1.474312 1.130376 1.057590 1.157357 1.339228 1.207616 1.095540 1.033081 1.125364 1.393159 1.454862 1.622995 1.137778 1.194902 1.253047 1.058507 1.178926 1.186982 1.183773 1.950663 1.827839 1.392237 1.270836 1.399792 1.939630 2.409558 2.233916 2.275066 1.553943 1.802044 1.173221 1.138558 1.000467 1.281269 1.391963 1.128086 1.281877 1.255967 1.183302 1.421503 1.615649 1.046872 1.115934 1.258168 1.200331 1.191197 1.092328 1.244238 1.212097 1.254665 1.009257 1.229139 1.404182 1.291434 1.324548 1.312205 1.193024 1.553039 1.393086 1.480784 1.555897 1.463043 1.449335 1.545467 1.348973 1.538251 1.457821 1.319018 1.089371 1.517660 1.494544 1.363581 1.763394 1.973959 1.921859 1.887776 1.901350 2.106168 1.805203 2.014148 1.835172 1.288176 2.250041 1.880601 1.990531 1.689548 1.937983 2.202874 2.426744 2.002584 2.070881 2.641824 2.148075 2.102373 2.136193 2.085890 2.144171 2.102219 2.013472 2.162947 2.487136 2.438652 1.869056 2.379324 2.371974 2.392109 2.602487 2.595681 2.698046 2.919838 2.772883 2.881892 3.018992 2.921578 2.871366 2.918096 3.038456 2.907928 2.939056 2.893530 2.968469 2.910847 2.842394 2.684567 2.660154 2.741116 2.720474 2.735086 2.664623 2.663186 2.680397 2.758964 2.647026 2.758620 2.695110 2.693246 2.772846 2.723187 2.805147 2.682144 2.755587 2.706300 2.750518 2.859079 2.976792 3.053608 2.985383 4.827720 5.149161 5.262996 57.406077 57.412461 57.401489 57.404192 57.406399 57.391537 57.397665 57.395605 57.387022 57.390899 57.378692 57.385693 105.853755 105.842765 105.842208</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.928771083373D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6861.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 20:18:09 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.278336 -0.422987 -0.210316 0.323055 0.033479 -0.468706 -0.526517 0.037288 -0.791076 -0.744158 -0.743658 -0.737914 -0.545870 0.181645 -0.538072 0.186266 0.207783 0.196976 0.236552 0.215268 0.202526 0.217778 0.239204 0.216864 0.211948 0.212955 0.221981 0.214060 0.214549 0.213456 0.207532 0.212195 0.235133 0.270002 0.251244 0.248822 0.202975 0.223713 0.372359</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.93147 -9.91908 -9.90679 -9.90148 -9.88885 -9.88260 -9.87912 -9.87565 -9.87456 -9.87208 -1.02178 -0.94148 -0.92714 -0.74902 -0.72858 -0.70111 -0.65439 -0.61155 -0.60666 -0.60248 -0.60059 -0.57063 -0.52636 -0.50219 -0.46939 -0.45799 -0.44369 -0.42228 -0.41995 -0.40787 -0.39626 -0.39354 -0.38587 -0.37736 -0.36818 -0.36660 -0.35976 -0.35026 -0.34771 -0.34019 -0.32892 -0.32615 -0.31363 -0.31023 -0.30518 -0.29987 -0.28711 -0.28333 -0.28096 -0.26921 -0.26170 -0.25680 -0.25609 -0.23981 -0.20366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.05766 0.03153 0.05293 0.07069 0.07997 0.08503 0.09516 0.09657 0.11316 0.11968 0.12230 0.12673 0.13252 0.13508 0.14147 0.14244 0.14583 0.14985 0.15528 0.16484 0.16786 0.17027 0.17914 0.18234 0.18598 0.18878 0.19657 0.19725 0.20192 0.20812 0.21525 0.22584 0.22823 0.23990 0.24462 0.24856 0.25515 0.26181 0.26625 0.27667 0.28419 0.29398 0.30012 0.30920 0.31775 0.32369 0.33166 0.34284 0.34533 0.36232 0.37104 0.37187 0.38341 0.39211 0.39476 0.40587 0.41144 0.41994 0.42334 0.43494 0.44671 0.45051 0.46717 0.47436 0.48920 0.50185 0.51113 0.52208 0.54242 0.54561 0.55373 0.58781 0.59452 0.61160 0.66873 0.67023 0.72032 0.73007 0.75282 0.77978 0.79769 0.80549 0.82711 0.85133 0.87679 0.89076 0.90895 0.92144 0.93327 0.95920 0.96687 0.97763 0.98566 1.00578 1.03293 1.04221 1.05504 1.05934 1.08315 1.08734 1.09758 1.11211 1.12907 1.14162 1.14933 1.15403 1.17025 1.17818 1.19311 1.20711 1.21257 1.24369 1.27837 1.30284 1.32572 1.33306 1.36491 1.40281 1.43994 1.45684 1.61155 1.72097 1.77973 22.38337 22.48369 22.50756 22.55087 22.59819 22.64063 22.65242 22.65875 22.66336 22.68607 22.69895 22.70743 41.45599 41.53136 41.56488</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-18.81649 -18.77274 -18.75877 -10.04409 -9.95219 -9.93147 -9.91908 -9.90679 -9.90148 -9.88885 -9.88260 -9.87912 -9.87565 -9.87456 -9.87208 -1.02178 -0.94148 -0.92714 -0.74902 -0.72858 -0.70111 -0.65439 -0.61155 -0.60666 -0.60248 -0.60059 -0.57063 -0.52636 -0.50219 -0.46939 -0.45799 -0.44369 -0.42228 -0.41995 -0.40787 -0.39626 -0.39354 -0.38587 -0.37736 -0.36818 -0.36660 -0.35976 -0.35026 -0.34771 -0.34019 -0.32892 -0.32615 -0.31363 -0.31023 -0.30518 -0.29987 -0.28711 -0.28333 -0.28096 -0.26921 -0.26170 -0.25680 -0.25609 -0.23981 -0.20366 -0.05766 0.03153 0.05293 0.07069 0.07997 0.08503 0.09516 0.09657 0.11316 0.11968 0.12230 0.12673 0.13252 0.13508 0.14147 0.14244 0.14583 0.14985 0.15528 0.16484 0.16786 0.17027 0.17914 0.18234 0.18598 0.18878 0.19657 0.19725 0.20192 0.20812 0.21525 0.22584 0.22823 0.23990 0.24462 0.24856 0.25515 0.26181 0.26625 0.27667 0.28419 0.29398 0.30012 0.30920 0.31775 0.32369 0.33166 0.34284 0.34533 0.36232 0.37104 0.37187 0.38341 0.39211 0.39476 0.40587 0.41144 0.41994 0.42334 0.43494 0.44671 0.45051 0.46717 0.47436 0.48920 0.50185 0.51113 0.52208 0.54242 0.54561 0.55373 0.58781 0.59452 0.61160 0.66873 0.67023 0.72032 0.73007 0.75282 0.77978 0.79769 0.80549 0.82711 0.85133 0.87679 0.89076 0.90895 0.92144 0.93327 0.95920 0.96687 0.97763 0.98566 1.00578 1.03293 1.04221 1.05504 1.05934 1.08315 1.08734 1.09758 1.11211 1.12907 1.14162 1.14933 1.15403 1.17025 1.17818 1.19311 1.20711 1.21257 1.24369 1.27837 1.30284 1.32572 1.33306 1.36491 1.40281 1.43994 1.45684 1.61155 1.72097 1.77973 22.38337 22.48369 22.50756 22.55087 22.59819 22.64063 22.65242 22.65875 22.66336 22.68607 22.69895 22.70743 41.45599 41.53136 41.56488</array>
                        <matrix cols="198"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13240 0.85935 0.94525 0.91728 1.04620 1.11913 1.24115 0.23692 0.37777 0.39507 1.13239 0.85933 0.95606 0.89047 1.12233 1.11095 1.20598 0.35845 0.33451 0.44370 1.13254 0.85915 0.97569 0.85731 1.16526 1.15868 1.05144 0.41235 0.35046 0.28149 1.17442 0.81408 0.72774 0.46821 0.85018 0.84843 0.84955 -0.01895 0.01019 -0.03041 1.17434 0.81411 0.72274 0.55984 0.85000 0.88343 0.87059 0.02382 0.05289 0.05387 1.17434 0.81412 0.72189 0.66900 0.89991 0.87542 0.86925 0.15436 0.13028 0.12379 1.17429 0.81410 0.72271 0.66969 0.85892 0.87911 0.92444 0.08018 0.15614 0.20420 1.17447 0.81400 0.74369 0.55396 0.80244 0.84933 0.88130 -0.01375 0.06170 0.12372 1.17427 0.81426 0.72424 0.71429 0.90471 0.89224 0.90371 0.22066 0.19321 0.22304 1.17428 0.81427 0.72479 0.70225 0.88883 0.91530 0.89460 0.18667 0.23349 0.19259 1.17429 0.81423 0.72517 0.70440 0.90669 0.91349 0.87525 0.21950 0.23388 0.15635 1.17427 0.81426 0.72375 0.70959 0.90058 0.88533 0.91368 0.17796 0.17896 0.23283 1.17422 0.81416 0.72810 0.64360 0.92908 0.86680 0.90348 0.20361 0.11961 0.14344 1.17472 0.81389 0.81258 0.24655 0.75630 0.86954 0.78477 0.12472 0.13534 0.10712 1.17436 0.81433 0.74748 0.67319 0.82161 0.91808 0.89366 0.12037 0.18454 0.16902 0.51911 0.30379 0.51396 0.28789 0.51620 0.28992 0.51022 0.25798 0.51294 0.28417 0.51445 0.26733 0.51072 0.27680 0.51366 0.24609 0.51196 0.27626 0.51075 0.28235 0.51147 0.28139 0.51335 0.27231 0.51106 0.27734 0.51127 0.28047 0.51113 0.27930 0.50965 0.26073 0.51081 0.28294 0.51321 0.29394 0.50441 0.21895 0.50354 0.24851 0.51480 0.27395 0.51142 0.27385 0.51372 0.25579 0.47305 0.15153</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.270534 -0.414182 -0.244368 0.306573 -0.005647 -0.432354 -0.483776 0.009148 -0.764627 -0.727074 -0.723266 -0.711210 -0.526110 0.174476 -0.516639 0.177099 0.198155 0.193885 0.231794 0.202894 0.218222 0.212479 0.240251 0.211784 0.206905 0.207136 0.214342 0.211604 0.208256 0.209564 0.229621 0.206259 0.192854 0.276645 0.247946 0.211245 0.214732 0.230494 0.375422</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">9.77400687e-02 -2.88617170e-01 -3.15973681e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2484 -0.7336 -0.8031</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.4926 -98.2850 -95.0764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2538 0.9460 2.3079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4587 -4.3337 -1.1250 -5.2538 0.9460 2.3079</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">123.5443 -50.3638 14.9726 31.8656 -31.5842 16.4963 30.2176 -4.4913 -7.7732 7.6713</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3577.1052 -1292.4075 -754.8609 -101.4222 105.6673 -86.3281 79.3605 105.1584 43.2867 -750.7436 -771.3482 -339.5028 60.5073 -15.3313 9.9223</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">-696.4333982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.914E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.878E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0584208,-3.2219759,-0.8364449,-3.9060396,0.7033286,1.7158965</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H24O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0977401 -0.2886172 -0.3159737</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="2.10070282"
                        y3="1.8533894"
                        z3="0.63258223">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000054694 -0.000003088 0.000024329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000044335 0.000013331 0.000040257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010264 -0.000041290 0.000027247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000132 0.000010133 -0.000016775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000055411 0.000013440 0.000005891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014169 0.000000487 0.000003370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042132 -0.000012290 -0.000019215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000052193 -0.000043806 -0.000037473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033457 0.000010324 -0.000021587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009665 0.000010798 0.000004384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003303 -0.000005813 -0.000004380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003251 -0.000016381 0.000013745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021160 0.000003269 0.000069834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035814 0.000045178 -0.000053091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030522 0.000022420 -0.000017954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009824 0.000007418 0.000002307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006652 -0.000004467 0.000002051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001150 0.000002519 0.000001460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015062 0.000004687 -0.000005543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002207 0.000006494 0.000003258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015821 0.000005104 -0.000008849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002864 -0.000009355 -0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001762 -0.000005453 0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000183 -0.000008380 0.000004455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001971 -0.000002335 0.000005031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008518 -0.000010621 0.000005979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002697 -0.000001405 0.000002944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000904 0.000006635 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003722 -0.000004058 0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003695 0.000003699 0.000005088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011117 -0.000001475 0.000011944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000010775 0.000007243 -0.000000800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007660 -0.000012889 0.000005273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001604 -0.000003067 -0.000024702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009872 0.000004190 -0.000012517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008464 0.000002634 -0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008866 0.000002307 -0.000007249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002000 0.000003191 -0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000138 0.000000670 -0.000006763</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33262285"
                        y3="-1.59384835"
                        z3="-1.44775346"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.92998076"
                        y3="-1.89073873"
                        z3="0.37665985"/>
                  <atom elementType="C"
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                        x3="-2.84392845"
                        y3="-0.67026896"
                        z3="0.50895433"/>
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                        x3="-1.41381843"
                        y3="1.22712434"
                        z3="-0.72180626"/>
                  <atom elementType="C"
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                        x3="-2.10794499"
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                  <atom elementType="C"
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                        x3="-0.04910984"
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                        z3="-0.41332409"/>
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                        x3="1.06793623"
                        y3="0.96341322"
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                  <atom elementType="C"
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                        x3="-2.31049631"
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                        z3="-1.48948401"/>
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                        x3="-3.96211656"
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                        z3="-0.56710366"/>
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                        x3="-3.48601424"
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                  <atom elementType="C"
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                        x3="-1.84147519"
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                        x3="2.27703745"
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                        id="a29"
                        x3="-4.21491491"
                        y3="-0.13722194"
                        z3="2.1553163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.01864112"
                        y3="-1.89974631"
                        z3="1.91438784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.00052357"
                        y3="-1.82918659"
                        z3="0.91963209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.35071316"
                        y3="-2.79688072"
                        z3="0.25467388"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.41257345"
                        y3="-1.72498814"
                        z3="-0.81448766"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.36925766"
                        y3="0.67481124"
                        z3="-1.6735953"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.81871798"
                        y3="-0.19215307"
                        z3="-1.76136775"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.84538782"
                        y3="0.60888791"
                        z3="0.63857059"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.78151726"
                        y3="0.44253793"
                        z3="2.0868137"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.76424105"
                        y3="1.94164161"
                        z3="1.84283006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.69328952"
                        y3="-2.46604618"
                        z3="-1.12802657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221563</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H24O3)]</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="2.1007"
                        y3="1.85339"
                        z3="0.63258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33262"
                        y3="-1.59385"
                        z3="-1.44775"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.92998"
                        y3="-1.89074"
                        z3="0.37666"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.84393"
                        y3="-0.67027"
                        z3="0.50895"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.41382"
                        y3="1.22712"
                        z3="-0.72181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.10794"
                        y3="0.70956"
                        z3="0.57793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04911"
                        y3="1.90684"
                        z3="-0.41332"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06794"
                        y3="0.96341"
                        z3="0.06863"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3105"
                        y3="2.23201"
                        z3="-1.48948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.96212"
                        y3="-0.66849"
                        z3="-0.5671"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.48601"
                        y3="-0.93004"
                        z3="1.89969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84148"
                        y3="-1.81592"
                        z3="0.20132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64424"
                        y3="0.09294"
                        z3="-1.0791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.27704"
                        y3="-1.2003"
                        z3="-0.60918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.17878"
                        y3="1.15736"
                        z3="1.33708"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.23176"
                        y3="0.36175"
                        z3="-1.39393"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.83802"
                        y3="1.47661"
                        z3="0.91234"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.35828"
                        y3="0.63309"
                        z3="1.3918"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.19535"
                        y3="2.66796"
                        z3="0.37754"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.31105"
                        y3="2.44993"
                        z3="-1.31031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69576"
                        y3="0.2885"
                        z3="0.86956"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.45218"
                        y3="3.15455"
                        z3="-0.89374"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30924"
                        y3="1.81154"
                        z3="-1.69822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85356"
                        y3="2.52307"
                        z3="-2.45445"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.50456"
                        y3="-1.63325"
                        z3="-0.56052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.6988"
                        y3="0.13585"
                        z3="-0.37924"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.54956"
                        y3="-0.52594"
                        z3="-1.58297"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71624"
                        y3="-0.95362"
                        z3="2.69449"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.21492"
                        y3="-0.13722"
                        z3="2.15532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.01864"
                        y3="-1.89975"
                        z3="1.91439"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.00052"
                        y3="-1.82919"
                        z3="0.91963"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.35071"
                        y3="-2.79688"
                        z3="0.25467"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.41257"
                        y3="-1.72499"
                        z3="-0.81449"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.36926"
                        y3="0.67481"
                        z3="-1.6736"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.81872"
                        y3="-0.19215"
                        z3="-1.76137"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.84539"
                        y3="0.60889"
                        z3="0.63857"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.78152"
                        y3="0.44254"
                        z3="2.08681"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.76424"
                        y3="1.94164"
                        z3="1.84283"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.69329"
                        y3="-2.46605"
                        z3="-1.12803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C12H24O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/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-13599.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=000221563-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">000221563</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000198 0.000065 0.089147 0.027558</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.521571e-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">1098.9502283721</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.100703"
                                 y3="1.853389"
                                 z3="0.632582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.332623"
                                 y3="-1.593848"
                                 z3="-1.447753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.929981"
                                 y3="-1.890739"
                                 z3="0.37666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.843928"
                                 y3="-0.670269"
                                 z3="0.508954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.413818"
                                 y3="1.227124"
                                 z3="-0.721806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.107945"
                                 y3="0.709556"
                                 z3="0.577925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.04911"
                                 y3="1.906836"
                                 z3="-0.413324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.067936"
                                 y3="0.963413"
                                 z3="0.068632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.310496"
                                 y3="2.232005"
                                 z3="-1.489484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.962117"
                                 y3="-0.668493"
                                 z3="-0.567104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.486014"
                                 y3="-0.930043"
                                 z3="1.899687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.841475"
                                 y3="-1.815917"
                                 z3="0.201319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.644237"
                                 y3="0.092941"
                                 z3="-1.079096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.277037"
                                 y3="-1.200302"
                                 z3="-0.60918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.178782"
                                 y3="1.157358"
                                 z3="1.337078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.231764"
                                 y3="0.361753"
                                 z3="-1.393927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.838021"
                                 y3="1.47661"
                                 z3="0.912344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.358283"
                                 y3="0.633088"
                                 z3="1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.195348"
                                 y3="2.667955"
                                 z3="0.37754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.31105"
                                 y3="2.44993"
                                 z3="-1.31031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.69576"
                                 y3="0.288498"
                                 z3="0.869558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.452182"
                                 y3="3.154549"
                                 z3="-0.893736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.309239"
                                 y3="1.811537"
                                 z3="-1.698222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.853558"
                                 y3="2.523072"
                                 z3="-2.454449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.504558"
                                 y3="-1.633253"
                                 z3="-0.560521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.698796"
                                 y3="0.135851"
                                 z3="-0.379241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.54956"
                                 y3="-0.525935"
                                 z3="-1.582965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.716242"
                                 y3="-0.95362"
                                 z3="2.694491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.214915"
                                 y3="-0.137222"
                                 z3="2.155316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.018641"
                                 y3="-1.899746"
                                 z3="1.914388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.000524"
                                 y3="-1.829187"
                                 z3="0.919632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.350713"
                                 y3="-2.796881"
                                 z3="0.254674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.412573"
                                 y3="-1.724988"
                                 z3="-0.814488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.369258"
                                 y3="0.674811"
                                 z3="-1.673595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.818718"
                                 y3="-0.192153"
                                 z3="-1.761368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.845388"
                                 y3="0.608888"
                                 z3="0.638571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.781517"
                                 y3="0.442538"
                                 z3="2.086814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.764241"
                                 y3="1.941642"
                                 z3="1.84283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.69329"
                                 y3="-2.466046"
                                 z3="-1.128027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 4.210566 0.000000 3.756745 2.320352 0.000000 5.552793 6.544577 4.929225 0.000000 3.818171 5.568984 4.701988 2.675834 0.000000 4.361658 6.245704 4.806962 1.565358 1.561726 0.000000 2.391333 4.976038 4.354590 3.911914 1.555506 2.579701 0.000000 1.475366 3.737354 2.997363 4.262098 2.617907 3.226460 1.539520 0.000000 4.909704 6.817894 6.201706 3.563916 1.550209 2.575472 2.525415 3.930757 0.000000 6.675097 7.405745 6.091091 1.551854 3.179799 2.578384 4.686960 5.326229 3.462878 0.000000 6.369023 7.624946 5.707499 1.553672 3.977385 2.516826 5.020977 5.260836 4.781932 2.525894 0.000000 5.402829 5.435075 3.776271 1.553081 3.208605 2.567266 4.177230 4.025786 4.411855 2.530648 2.524626 0.000000 2.497475 2.414915 2.477067 4.821620 3.281117 4.147867 2.569220 1.551491 4.514856 5.680944 6.019894 4.175331 0.000000 3.301226 1.404402 1.252610 5.268343 4.418992 4.927965 3.886338 2.569634 5.796648 6.261919 6.291281 4.242409 1.514508 0.000000 1.463909 3.917663 3.431152 6.348153 5.033472 5.359694 3.747654 2.470271 6.267096 7.612626 7.006660 5.944181 3.053802 3.187417 0.000000 4.175770 4.965974 4.266770 2.699092 1.110746 2.185603 2.178884 2.791002 2.161166 3.033129 4.195030 2.767454 2.905643 3.920144 5.248266 0.000000 4.960970 7.285233 5.861727 2.184456 2.181982 1.110504 3.117774 4.028861 2.572486 2.837926 2.680806 3.512747 5.096176 5.970319 6.040218 3.023550 0.000000 3.745682 5.918353 4.267657 2.164555 2.196200 1.109159 2.568042 2.783240 3.430021 3.508756 2.688599 2.765564 3.925839 4.536606 4.567583 2.801768 1.769472 0.000000 2.449574 5.825911 5.029783 4.263330 2.183855 2.744724 1.107318 2.144009 2.854765 5.119842 5.107935 4.779738 3.483756 4.695713 3.819342 3.087203 2.947718 2.553786 0.000000 2.708053 5.049845 4.930336 4.795753 2.194712 3.527870 1.108716 2.164276 2.636683 5.341992 6.012154 5.011570 2.717765 4.204864 4.111361 2.597643 3.975449 3.659096 1.775616 0.000000 2.116343 3.983240 2.552513 3.684923 2.804243 2.850106 2.195367 1.111534 4.287175 4.967459 4.475851 3.363431 2.176029 2.627476 2.671870 2.973900 3.728411 2.147224 2.588044 3.093803 0.000000 4.975080 7.504544 6.802366 4.092705 2.196071 2.874418 2.749971 4.256578 1.107284 4.123378 5.055286 5.126172 5.117465 6.435154 6.377543 3.088579 2.495251 3.574641 2.635568 2.881922 4.607927 0.000000 5.890829 7.468180 6.742508 3.353729 2.210780 2.799699 3.505494 4.795910 1.103564 2.802896 4.526860 4.349829 5.279566 6.439229 7.192733 2.551543 2.673813 3.839688 3.839083 3.696554 4.995314 1.784776 0.000000 5.061069 6.697682 6.466226 4.467663 2.207919 3.542435 2.793201 4.163364 1.106648 4.265464 5.792013 5.087246 4.475679 5.859210 6.447115 2.486490 3.660539 4.314043 3.284937 2.449476 4.747775 1.786880 1.788063 0.000000 7.563705 7.887340 6.507526 2.197455 4.214314 3.539572 5.692531 6.179903 4.540606 1.106819 2.754008 2.775928 6.407523 6.795575 8.391788 3.922473 3.823339 4.341302 6.160328 6.358038 5.725518 5.219801 3.819650 5.281080 0.000000 7.085683 8.284761 6.972742 2.208904 3.478406 2.820960 4.975654 5.843000 3.366078 1.106778 2.792934 3.508665 6.381670 7.106365 8.126836 3.619521 2.632168 3.813510 5.221620 5.596464 5.539317 3.797962 2.545290 4.254491 1.788944 0.000000 6.518842 6.965857 5.977306 2.212436 2.894167 2.876480 4.420360 5.125154 3.024938 1.105667 3.506595 2.786625 5.254752 5.945777 7.525338 2.489157 3.277658 3.872242 5.029438 4.882051 4.970001 3.901953 2.352618 3.596158 1.784255 1.790993 0.000000 5.944218 7.359133 5.276165 2.207524 4.257116 2.759716 4.995429 4.989003 5.274323 3.503071 1.106715 2.779331 5.860804 5.992323 6.407036 4.544122 3.016106 2.461442 4.983871 6.065235 4.063865 5.460966 5.224334 6.272415 3.775590 3.816451 4.378808 0.000000 6.794725 8.489358 6.633113 2.207771 4.240922 2.764872 5.303774 5.785686 4.746010 2.785270 1.106891 3.502762 6.696571 7.135686 7.550643 4.663185 2.458713 3.055598 5.214060 6.260054 5.094030 4.820757 4.412218 5.822637 3.114125 2.594743 3.816876 1.789759 0.000000 7.292148 8.089416 6.144167 2.206085 4.848911 3.499336 5.972059 6.121908 5.619205 2.770737 1.106450 2.771585 6.708199 6.818591 7.841050 4.881189 3.714530 3.710236 6.151696 6.932863 5.301477 5.990430 5.227602 6.582981 2.536200 3.141178 3.786670 1.788843 1.789710 0.000000 4.823005 4.943284 2.981018 2.215826 3.493733 2.790764 4.079195 3.577896 4.900321 3.511215 2.818976 1.106051 3.832003 3.670854 5.153670 3.194721 3.782161 2.532535 4.600702 5.000371 2.713757 5.498476 5.043629 5.572634 3.808871 4.384708 3.802505 2.619242 3.836922 3.178608 0.000000 6.448483 6.053582 4.377250 2.197817 4.245457 3.529664 5.279067 5.085429 5.322913 2.793202 2.734970 1.106553 5.107802 4.971054 6.883525 3.734555 4.351175 3.747354 5.875809 6.087954 4.379343 6.062067 5.096086 5.990694 2.580237 3.810021 3.157744 3.079599 3.763174 2.518231 1.789305 0.000000 5.219378 4.789061 3.552320 2.216463 2.953567 2.889526 3.900014 3.763021 4.113354 2.770840 3.506828 1.106385 3.566367 3.732381 5.832469 2.173230 3.906927 3.229733 4.711742 4.543859 3.366780 4.989684 4.109177 4.574927 3.103753 3.801503 2.568073 3.821975 4.381079 3.777419 1.785445 1.781058 0.000000 2.603770 2.475054 3.313391 5.809481 3.939875 5.011576 2.992436 2.193647 4.935468 6.566209 7.044722 5.239208 1.103475 2.158132 3.154732 3.625407 5.869047 4.826277 3.841482 2.742124 3.068788 5.477551 5.791207 4.675252 7.335901 7.205777 6.040067 6.898860 7.659719 7.765772 4.934599 6.168387 4.560630 0.000000 3.399812 2.895310 2.948095 4.335658 2.842403 3.853664 2.641231 2.178610 3.967675 4.950712 5.698993 3.683120 1.108267 2.114378 4.122069 2.155528 4.827551 3.919544 3.712610 2.727963 2.677296 4.759410 4.588986 3.872192 5.644118 5.697440 4.384643 5.738506 6.378157 6.310871 3.630053 4.571031 2.867895 1.778624 0.000000 2.143069 3.076966 3.159987 6.811754 5.467366 5.954493 4.237720 2.857404 6.712528 8.002655 7.596590 6.197683 2.839304 2.699958 1.110448 5.474449 6.745061 5.257959 4.542625 4.436115 3.174297 6.963314 7.622050 6.760833 8.728494 8.617586 7.804377 7.051470 8.235635 8.352479 5.431949 7.080841 5.933339 2.743978 3.944883 0.000000 2.137475 4.116279 3.015613 5.947572 5.109281 5.123952 4.050594 2.698283 6.474619 7.331730 6.418796 5.479760 3.382101 3.197156 1.109455 5.313051 5.833343 4.202059 4.090944 4.655457 2.419881 6.605323 7.300545 6.814368 8.025221 7.882295 7.381582 5.704725 7.020746 7.194315 4.563648 6.339587 5.541310 3.790064 4.366225 1.804689 0.000000 2.059089 4.849115 4.494587 7.229744 5.822387 6.131932 4.430924 3.372650 6.934772 8.503952 7.798462 6.945348 4.055831 4.253932 1.101657 6.158954 6.683706 5.306222 4.284034 4.703741 3.618801 6.899554 7.911390 7.096783 9.323573 8.934287 8.444921 7.148743 8.251439 8.679553 6.146091 7.897373 6.877857 3.989497 5.120491 1.798071 1.809029 0.000000 4.928853 0.996511 2.388372 6.974220 6.315621 6.830011 5.799867 4.481703 7.632023 7.883596 7.941584 5.729176 3.278632 1.969031 4.412541 5.685359 7.897194 6.439918 6.614091 5.969891 4.534649 8.331435 8.225464 7.577481 8.259559 8.818030 7.511982 7.614537 8.873752 8.309685 5.160464 6.208968 5.168879 3.451911 3.719526 3.549538 4.430169 5.315895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H24O3</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="2.26227"
                                 y3="1.657189"
                                 z3="0.999924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.595041"
                                 y3="-1.523622"
                                 z3="-1.415656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.098277"
                                 y3="-2.027139"
                                 z3="0.284402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.673755"
                                 y3="-0.79265"
                                 z3="0.316212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.177685"
                                 y3="1.227716"
                                 z3="-0.600294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.939849"
                                 y3="0.562704"
                                 z3="0.589603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.170255"
                                 y3="1.854055"
                                 z3="-0.14165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2588"
                                 y3="0.850264"
                                 z3="0.279768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.031095"
                                 y3="2.325209"
                                 z3="-1.286112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.734078"
                                 y3="-0.651854"
                                 z3="-0.808129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.388237"
                                 y3="-1.213173"
                                 z3="1.630202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.658686"
                                 y3="-1.900921"
                                 z3="-0.075492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.892784"
                                 y3="0.120045"
                                 z3="-0.933479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.497734"
                                 y3="-1.225591"
                                 z3="-0.591375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.300708"
                                 y3="0.872424"
                                 z3="1.669862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.962293"
                                 y3="0.44836"
                                 z3="-1.361851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.685014"
                                 y3="1.289707"
                                 z3="0.976145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.23396"
                                 y3="0.382424"
                                 z3="1.425936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.015778"
                                 y3="2.515297"
                                 z3="0.726857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.577875"
                                 y3="2.498509"
                                 z3="-0.946494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.843966"
                                 y3="0.086652"
                                 z3="0.972818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.202071"
                                 y3="3.170209"
                                 z3="-0.591259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.018315"
                                 y3="1.941181"
                                 z3="-1.59558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.523736"
                                 y3="2.726905"
                                 z3="-2.18383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.277897"
                                 y3="-1.605893"
                                 z3="-0.946392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.478097"
                                 y3="0.129912"
                                 z3="-0.562699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.268648"
                                 y3="-0.391069"
                                 z3="-1.776564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.66117"
                                 y3="-1.338812"
                                 z3="2.455069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.128057"
                                 y3="-0.45109"
                                 z3="1.941817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.92269"
                                 y3="-2.173179"
                                 z3="1.499896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.856515"
                                 y3="-2.007675"
                                 z3="0.678479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.171826"
                                 y3="-2.876963"
                                 z3="-0.167632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.177032"
                                 y3="-1.691526"
                                 z3="-1.049274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.649002"
                                 y3="0.763495"
                                 z3="-1.414898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.103587"
                                 y3="-0.073849"
                                 z3="-1.687023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.001952"
                                 y3="0.406872"
                                 z3="0.94556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.863425"
                                 y3="0.075585"
                                 z3="2.306041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.860335"
                                 y3="1.58511"
                                 z3="2.296396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.936869"
                                 y3="-2.430953"
                                 z3="-1.185575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C12H24O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7504758 0.3227041 0.2804216</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= 9591 NPrTT= 47358 LenC2= 8888 LenP2D= 28879.</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= 198 RedAO= T EigKep= 2.68D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39.</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">-695.994566067363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.148250899603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153684832240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.278812563850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130561664248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.065414028956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.213398534895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.295833793477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.230419764521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.431030043466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135196249989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.432671625195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001641581729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433345356685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000673731490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433414494560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069137875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433420782781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006288221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389175108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031607673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389335007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433388982984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000352023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389621587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000638602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389643023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389643345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389643392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-696.433389643389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-696.433389643</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">6.928772404158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.821953381526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.333692523095e+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=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   939524096 MDV=   745310594</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310594 LenY=   745270949</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523504 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=198026008.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.33D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 2.41D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 5.98D-02 3.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.60D-05 3.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 7.60D-10 2.77D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 4.79D-14 2.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 with 120 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 140.46 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">156.776 -2.567 138.959 -0.380 -2.785 125.645</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">223.639 -0.236 225.089 -11.621 -9.134 219.366</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">PT2642.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 20:29:18 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81649 -18.77273 -18.75878 -10.04409 -9.95219 -9.93147 -9.91908 -9.90678 -9.90149 -9.88885 -9.88261 -9.87912 -9.87564 -9.87456 -9.87208 -1.02178 -0.94148 -0.92715 -0.74903 -0.72858 -0.70111 -0.65439 -0.61155 -0.60666 -0.60248 -0.60059 -0.57063 -0.52636 -0.50219 -0.46940 -0.45799 -0.44369 -0.42228 -0.41996 -0.40787 -0.39626 -0.39354 -0.38587 -0.37736 -0.36818 -0.36660 -0.35976 -0.35026 -0.34771 -0.34019 -0.32892 -0.32615 -0.31364 -0.31023 -0.30518 -0.29987 -0.28712 -0.28333 -0.28096 -0.26921 -0.26170 -0.25680 -0.25609 -0.23981 -0.20366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.05766 0.03153 0.05294 0.07070 0.07998 0.08504 0.09516 0.09659 0.11316 0.11968 0.12230 0.12673 0.13252 0.13508 0.14148 0.14244 0.14583 0.14986 0.15528 0.16485 0.16787 0.17027 0.17915 0.18235 0.18598 0.18878 0.19658 0.19726 0.20192 0.20813 0.21525 0.22584 0.22823 0.23990 0.24462 0.24856 0.25515 0.26183 0.26627 0.27668 0.28419 0.29398 0.30012 0.30920 0.31776 0.32369 0.33166 0.34283 0.34534 0.36233 0.37104 0.37187 0.38343 0.39211 0.39476 0.40587 0.41145 0.41994 0.42336 0.43495 0.44671 0.45053 0.46716 0.47438 0.48919 0.50188 0.51113 0.52210 0.54244 0.54564 0.55372 0.58779 0.59452 0.61159 0.66874 0.67025 0.72032 0.73005 0.75282 0.77979 0.79767 0.80548 0.82712 0.85133 0.87677 0.89076 0.90895 0.92144 0.93327 0.95921 0.96687 0.97762 0.98567 1.00578 1.03292 1.04222 1.05505 1.05934 1.08316 1.08735 1.09757 1.11212 1.12908 1.14162 1.14934 1.15403 1.17024 1.17819 1.19311 1.20711 1.21257 1.24368 1.27837 1.30285 1.32571 1.33307 1.36491 1.40283 1.43992 1.45685 1.61156 1.72098 1.77973 22.38337 22.48369 22.50756 22.55087 22.59819 22.64063 22.65242 22.65875 22.66336 22.68608 22.69894 22.70743 41.45598 41.53135 41.56488</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.270549 -0.414169 -0.244383 0.306217 -0.005523 -0.432043 -0.483994 0.009272 -0.764693 -0.726912 -0.723088 -0.711065 -0.526158 0.174516 -0.516594 0.177070 0.198086 0.193827 0.231826 0.202931 0.218127 0.212513 0.240257 0.211802 0.206891 0.207116 0.214310 0.211564 0.208213 0.209542 0.229599 0.206240 0.192799 0.276651 0.247943 0.211231 0.214717 0.230491 0.375420</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.270549 -0.038749 -0.244383 0.306217 0.171546 -0.040130 -0.049237 0.227399 -0.100121 -0.098595 -0.093769 -0.082427 -0.001564 0.174516 0.139846</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"
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               <property>
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                             dictRef="g:irspectrum">000221563</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H24O3)]</scalar>
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                         size="3"
                         units="nonsi:debye">0.0978627 -0.2886596 -0.3158186</array>
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                        z3="-1.079096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.277037"
                        y3="-1.200302"
                        z3="-0.60918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.178782"
                        y3="1.157358"
                        z3="1.337078"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.231764"
                        y3="0.361753"
                        z3="-1.393927"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.838021"
                        y3="1.47661"
                        z3="0.912344"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.358283"
                        y3="0.633088"
                        z3="1.3918"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.195348"
                        y3="2.667955"
                        z3="0.37754"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.31105"
                        y3="2.44993"
                        z3="-1.31031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69576"
                        y3="0.288498"
                        z3="0.869558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.452182"
                        y3="3.154549"
                        z3="-0.893736"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.309239"
                        y3="1.811537"
                        z3="-1.698222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.853558"
                        y3="2.523072"
                        z3="-2.454449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.504558"
                        y3="-1.633253"
                        z3="-0.560521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.698796"
                        y3="0.135851"
                        z3="-0.379241"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.54956"
                        y3="-0.525935"
                        z3="-1.582965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.716242"
                        y3="-0.95362"
                        z3="2.694491"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.214915"
                        y3="-0.137222"
                        z3="2.155316"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.018641"
                        y3="-1.899746"
                        z3="1.914388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.000524"
                        y3="-1.829187"
                        z3="0.919632"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.350713"
                        y3="-2.796881"
                        z3="0.254674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.412573"
                        y3="-1.724988"
                        z3="-0.814488"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.369258"
                        y3="0.674811"
                        z3="-1.673595"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.818718"
                        y3="-0.192153"
                        z3="-1.761368"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.845388"
                        y3="0.608888"
                        z3="0.638571"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.781517"
                        y3="0.442538"
                        z3="2.086814"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.764241"
                        y3="1.941642"
                        z3="1.84283"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.69329"
                        y3="-2.466046"
                        z3="-1.128027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10,13H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,15,7,13,6,5,8,14,4,2,3,1/E:(2,3,4)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s1s7;s5;s4;s4;s4;s8;s2s3s13;s1;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
