<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.4105"
                        y3="0.5607"
                        z3="-0.6258"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5548"
                        y3="-0.3061"
                        z3="1.6868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0480"
                        y3="-0.3879"
                        z3="0.5681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1277"
                        y3="-1.2372"
                        z3="0.0178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.6527"
                        y3="-0.9548"
                        z3="0.0224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0024"
                        y3="0.3522"
                        z3="-0.6760"/>
                  <atom elementType="C" id="a7" x3="0.3249" y3="0.0314" z3="0.3300"/>
                  <atom elementType="C" id="a8" x3="2.3145" y3="1.5193" z3="0.0243"/>
                  <atom elementType="C" id="a9" x3="0.8611" y3="1.2727" z3="0.3691"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7149"
                        y3="-1.7743"
                        z3="-1.3691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8822"
                        y3="-2.3417"
                        z3="1.0700"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1271"
                        y3="-0.1297"
                        z3="0.5502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1315"
                        y3="2.5386"
                        z3="0.7455"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0063"
                        y3="-0.0667"
                        z3="-0.6861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4116"
                        y3="0.4598"
                        z3="-0.3866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2747"
                        y3="0.4637"
                        z3="-1.6405"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2066"
                        y3="-1.7835"
                        z3="-0.4384"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0288"
                        y3="-0.9072"
                        z3="1.0551"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7086"
                        y3="0.3196"
                        z3="-1.7314"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4002"
                        y3="2.4005"
                        z3="-0.6249"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8558"
                        y3="1.7759"
                        z3="0.9449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7062"
                        y3="-0.9850"
                        z3="-2.1289"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4099"
                        y3="-2.5507"
                        z3="-1.7103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2749"
                        y3="-2.2398"
                        z3="-1.3503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1074"
                        y3="-1.9843"
                        z3="2.0816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1583"
                        y3="-2.6855"
                        z3="1.0638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5126"
                        y3="-3.2173"
                        z3="0.8756"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.6421"
                        y3="3.0331"
                        z3="1.5787"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.9017"
                        y3="2.3653"
                        z3="1.0574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.1082"
                        y3="3.2273"
                        z3="-0.1055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5307"
                        y3="0.5622"
                        z3="-1.4467"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0868"
                        y3="-1.0879"
                        z3="-1.0723"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.8337"
                        y3="-0.1902"
                        z3="-1.0758"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.3650"
                        y3="1.4695"
                        z3="0.0364"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.2840"
                        y3="0.8199"
                        z3="-1.4073"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.8479"
                        y3="1.1086"
                        z3="-2.4145"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.3851"
                        y3="-0.5480"
                        z3="-2.0465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.5880"
                        y3="-0.2779"
                        z3="1.4171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20605.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=000147918.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 33 12 15 38 5 7 10 11 6 17 18 8 19 9 12 9 20 21 13 22 23 24 25 26 27 14 28 29 30 15 31 32 16 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4243 0.9723 1.2272 1.4266 0.9719 1.5509 1.5334 1.5435 1.5451 1.5226 1.0981 1.1001 1.525 1.096 1.3527 1.4774 1.514 1.0979 1.0983 1.5088 1.0956 1.0965 1.094 1.0963 1.0958 1.0963 1.5184 1.0952 1.0931 1.095 1.5303 1.0955 1.0948 1.5222 1.0957 1.0954 1.0941 1.0957</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">6 15 5 5 5 7 7 10 4 4 4 6 6 17 1 1 1 5 5 8 4 4 9 6 6 6 9 9 20 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 2 2 7 9 9 9 28 28 29 12 12 12 15 15 31 3 3 3 14 14 16 15 15 15 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">33 38 7 10 11 10 11 11 6 17 18 17 18 18 5 8 19 8 19 19 9 12 12 9 20 21 20 21 21 8 13 13 22 23 24 23 24 24 25 26 27 26 27 27 7 14 14 28 29 30 29 30 30 15 31 32 31 32 32 14 16 34 16 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">107.5128 107.8318 111.3181 109.208 106.5215 109.318 111.6887 108.7029 112.3816 110.9354 110.2935 109.8443 108.3566 104.7218 109.6665 108.5249 107.6558 110.0413 110.7685 110.1227 123.885 117.0439 119.0334 114.3906 107.9092 109.9609 109.8982 108.68 105.6432 121.5615 125.8335 112.6048 111.9978 110.8848 112.0002 107.4188 108.1367 106.1137 111.2669 111.7946 111.0274 107.611 107.8118 107.1221 119.7526 123.9385 116.3086 110.0701 113.2808 110.1269 107.1684 108.4928 107.5392 112.7476 109.7391 106.9248 109.6965 108.8114 108.8134 109.646 107.4482 107.9506 111.1218 110.7043 109.8616 110.3584 111.2872 111.0992 108.5631 106.6359 108.7482</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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">33 33 33 38 38 38 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 4 4 12 12 4 4 9 9 6 6 20 20 21 21 7 7 7 8 8 8 2 2 2 7 7 7 12 12 12 31 31 31 32 32 32 3 3 3 14 14 14 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 6 6 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">5 8 19 14 16 34 6 17 18 6 17 18 6 17 18 9 12 9 12 9 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 8 13 8 13 2 14 2 14 7 13 7 13 7 13 28 29 30 28 29 30 15 31 32 15 31 32 3 16 34 3 16 34 3 16 34 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">59.7842 -179.9795 -60.8083 68.5606 -170.5567 -52.1204 -42.5126 -165.9216 78.5117 78.2848 -45.1242 -160.691 -164.4874 72.1036 -43.4632 10.8171 -171.4449 -109.9157 67.8223 129.7463 -52.5157 -73.7819 46.1986 164.5288 48.2286 168.2091 -73.4608 170.3773 -69.6422 48.688 65.7296 -173.9198 -54.3552 -56.0103 64.3403 -176.0951 -176.7078 -56.3573 63.2074 179.3873 60.0784 -61.9269 -56.5959 -175.9048 62.0899 57.2579 -62.051 175.9437 -164.8809 72.4857 -42.2771 -44.8778 -167.5113 77.726 77.5098 -45.1236 -159.8863 3.5104 -176.382 -174.1854 5.9223 91.9632 -87.8604 -90.1845 89.992 14.0319 -166.0626 135.5791 -44.5155 -109.2647 70.6407 123.4926 3.5373 -116.9331 -56.408 -176.3634 63.1663 29.218 151.8152 -90.3244 -150.9666 -28.3694 89.4909 -59.4662 -178.1002 59.5308 177.9127 59.2787 -63.0902 58.9786 -59.6554 177.9757 58.7046 179.302 -59.3611 178.6532 -60.7494 60.5875 -58.4911 62.1063 -176.5568</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9166 LenP2D= 30091.</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= 204 RedAO= T EigKep= 8.95D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 16 out of a maximum of 220</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="108">0.00071 0.00173 0.00240 0.00252 0.00461 0.00528 0.00606 0.00670 0.00764 0.01011 0.01337 0.01432 0.01857 0.02198 0.03080 0.03346 0.03750 0.04202 0.04494 0.04707 0.04792 0.05074 0.05252 0.05310 0.05330 0.05348 0.05528 0.05539 0.05593 0.05600 0.05817 0.05852 0.06011 0.06665 0.06778 0.07075 0.07358 0.07634 0.08371 0.08851 0.09291 0.09417 0.10155 0.12961 0.13778 0.14183 0.15472 0.15656 0.15925 0.15992 0.15996 0.16000 0.16002 0.16008 0.16028 0.16060 0.16080 0.16226 0.16352 0.16711 0.17234 0.17629 0.18404 0.20229 0.23148 0.23563 0.24634 0.25942 0.26684 0.27618 0.27973 0.28174 0.28884 0.29260 0.29296 0.30074 0.30367 0.30741 0.31584 0.32661 0.33722 0.33821 0.33885 0.33918 0.33944 0.34060 0.34086 0.34109 0.34122 0.34162 0.34169 0.34194 0.34213 0.34239 0.34266 0.34317 0.34378 0.34421 0.34610 0.34858 0.35708 0.41467 0.42432 0.46196 0.52197 0.52985 0.55872 0.86761</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07258341D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00240271 0.00000283 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000188 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">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 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.78954 1.87281 2.40602 2.77539 1.88873 2.94934 2.93495 2.94870 2.94336 2.89978 2.09664 2.09331 2.88817 2.10121 2.59518 2.85101 2.87507 2.09321 2.09687 2.87289 2.08917 2.09018 2.08968 2.08632 2.08088 2.09244 2.89911 2.09304 2.08228 2.09431 2.93271 2.08563 2.10162 2.89377 2.10744 2.08490 2.08898 2.08757 1.89968 1.84988 1.92331 1.92261 1.86914 1.90174 1.95313 1.89361 1.97858 1.88949 1.91154 1.92986 1.87948 1.87206 1.95558 1.84979 1.91298 1.90588 1.91902 1.91939 2.15877 2.03037 2.09352 1.96110 1.92397 1.88712 1.91044 1.93019 1.84758 2.13487 2.16503 1.98250 1.95199 1.92061 1.94027 1.89046 1.88472 1.87323 1.93912 1.95922 1.90017 1.87690 1.89258 1.89428 2.12862 2.08710 2.06447 1.90777 1.98693 1.94171 1.86970 1.85487 1.89691 1.98571 1.92760 1.85502 1.94799 1.88408 1.85575 1.93355 1.86058 1.91468 1.95585 1.88865 1.91041 1.91273 1.94319 1.92456 1.89684 1.88379 1.90153 1.02862 3.10587 -1.10675 0.94009 3.07233 -1.14394 -0.69958 -2.84749 1.39979 1.39928 -0.74864 -2.78453 -2.82784 1.30743 -0.72847 0.12509 -3.05162 -1.98630 1.12018 2.20282 -0.97388 -1.05685 1.04518 3.11808 1.05497 -3.12619 -1.05329 -3.09774 -0.99571 1.07719 1.15642 -3.02434 -0.92666 -0.95304 1.14938 -3.03612 -3.05185 -0.94943 1.14826 3.13920 1.09532 -1.01206 -1.01847 -3.06235 1.11346 1.02172 -1.02216 -3.12953 -2.98026 1.16691 -0.84517 -0.87055 -3.00656 1.26455 1.23660 -0.89941 -2.91149 0.05898 -3.03744 -3.04629 0.14047 1.02119 -2.03696 -2.15412 1.07091 0.32654 -2.85589 2.47018 -0.71224 -1.78398 1.31678 2.22038 0.13064 -2.01976 -0.87956 -2.96930 1.16348 0.51718 2.72363 -1.55372 -2.70581 -0.49936 1.50648 -1.09298 3.11464 1.00663 2.99450 0.91893 -1.18907 0.96121 -1.11436 3.06082 0.99322 3.09227 -1.07805 3.11133 -1.07280 1.04005 -1.07649 1.02256 3.13542</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">0.00003 0.00004 0.00005 -0.00039 0.00001 -0.00021 0.00000 0.00020 -0.00007 -0.00003 0.00002 0.00004 0.00004 0.00002 -0.00011 -0.00004 0.00004 0.00005 0.00001 0.00007 -0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00002 0.00009 0.00002 0.00003 -0.00001 0.00018 0.00001 -0.00003 0.00013 0.00008 0.00001 -0.00001 0.00002 -0.00012 -0.00019 -0.00018 0.00008 0.00000 0.00004 0.00003 0.00004 0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00008 -0.00010 -0.00018 -0.00005 0.00011 0.00002 0.00021 -0.00015 0.00030 -0.00013 0.00041 0.00015 -0.00012 -0.00037 -0.00004 -0.00005 0.00023 -0.00009 -0.00011 -0.00013 0.00006 -0.00023 0.00007 0.00011 0.00014 -0.00008 0.00006 0.00005 0.00000 -0.00007 0.00004 0.00013 -0.00017 0.00008 -0.00014 -0.00014 0.00013 0.00010 0.00003 0.00004 -0.00011 0.00012 0.00007 -0.00022 0.00006 0.00012 0.00028 0.00006 0.00008 -0.00013 -0.00019 -0.00010 -0.00015 -0.00003 -0.00001 0.00007 0.00006 0.00008 0.00122 0.00118 0.00130 -0.00142 -0.00137 -0.00141 -0.00168 -0.00159 -0.00166 -0.00170 -0.00161 -0.00168 -0.00161 -0.00152 -0.00159 0.00151 0.00200 0.00150 0.00199 0.00141 0.00190 -0.00154 -0.00150 -0.00143 -0.00170 -0.00165 -0.00159 -0.00161 -0.00157 -0.00150 -0.00042 -0.00043 -0.00031 -0.00021 -0.00022 -0.00010 -0.00030 -0.00031 -0.00019 -0.00022 -0.00001 -0.00034 -0.00030 -0.00009 -0.00042 -0.00023 -0.00002 -0.00035 0.00209 0.00218 0.00222 0.00192 0.00201 0.00205 0.00214 0.00223 0.00227 0.00036 -0.00024 -0.00015 -0.00075 0.00065 0.00013 0.00112 0.00060 -0.00208 -0.00154 -0.00188 -0.00134 -0.00218 -0.00164 -0.00027 -0.00020 -0.00024 -0.00082 -0.00076 -0.00080 0.00180 0.00151 0.00174 0.00232 0.00203 0.00226 -0.00005 -0.00023 0.00010 0.00007 -0.00012 0.00021 0.00001 -0.00017 0.00016 -0.00063 -0.00067 -0.00060 -0.00032 -0.00036 -0.00029 -0.00071 -0.00075 -0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.78957 1.87285 2.40606 2.77499 1.88874 2.94913 2.93495 2.94890 2.94329 2.89975 2.09666 2.09335 2.88821 2.10123 2.59507 2.85097 2.87512 2.09325 2.09688 2.87297 2.08916 2.09019 2.08966 2.08637 2.08086 2.09245 2.89920 2.09306 2.08231 2.09430 2.93289 2.08564 2.10159 2.89391 2.10752 2.08491 2.08897 2.08759 1.89956 1.84968 1.92313 1.92269 1.86914 1.90178 1.95316 1.89366 1.97859 1.88945 1.91154 1.92980 1.87948 1.87214 1.95548 1.84962 1.91293 1.90599 1.91904 1.91959 2.15862 2.03066 2.09339 1.96151 1.92412 1.88700 1.91007 1.93015 1.84754 2.13510 2.16494 1.98239 1.95186 1.92067 1.94004 1.89054 1.88483 1.87337 1.93904 1.95928 1.90021 1.87690 1.89250 1.89432 2.12875 2.08693 2.06455 1.90762 1.98679 1.94184 1.86980 1.85490 1.89695 1.98560 1.92771 1.85509 1.94777 1.88414 1.85587 1.93383 1.86065 1.91476 1.95573 1.88846 1.91031 1.91258 1.94316 1.92455 1.89690 1.88385 1.90161 1.02984 3.10705 -1.10545 0.93867 3.07096 -1.14535 -0.70126 -2.84909 1.39813 1.39758 -0.75025 -2.78622 -2.82945 1.30590 -0.73006 0.12659 -3.04962 -1.98480 1.12217 2.20423 -0.97198 -1.05839 1.04368 3.11664 1.05327 -3.12784 -1.05488 -3.09935 -0.99728 1.07569 1.15601 -3.02477 -0.92697 -0.95325 1.14916 -3.03622 -3.05215 -0.94974 1.14806 3.13898 1.09531 -1.01239 -1.01877 -3.06244 1.11304 1.02149 -1.02218 -3.12989 -2.97817 1.16909 -0.84295 -0.86862 -3.00455 1.26660 1.23874 -0.89718 -2.90922 0.05934 -3.03768 -3.04645 0.13972 1.02184 -2.03683 -2.15300 1.07151 0.32446 -2.85743 2.46831 -0.71358 -1.78616 1.31514 2.22012 0.13044 -2.02001 -0.88038 -2.97005 1.16268 0.51898 2.72514 -1.55198 -2.70349 -0.49733 1.50874 -1.09303 3.11440 1.00673 2.99457 0.91881 -1.18886 0.96123 -1.11453 3.06098 0.99259 3.09160 -1.07866 3.11101 -1.07316 1.03976 -1.07720 1.02181 3.13474</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">0.000098 0.000014 0.008256 0.002402</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.341491e-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 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 33 12 15 38 5 7 10 11 6 17 18 8 19 9 12 9 20 21 13 22 23 24 25 26 27 14 28 29 30 15 31 32 16 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4762 0.991 1.2732 1.4687 0.9995 1.5607 1.5531 1.5604 1.5576 1.5345 1.1095 1.1077 1.5284 1.1119 1.3733 1.5087 1.5214 1.1077 1.1096 1.5203 1.1055 1.1061 1.1058 1.104 1.1012 1.1073 1.5341 1.1076 1.1019 1.1083 1.5519 1.1037 1.1121 1.5313 1.1152 1.1033 1.1054 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">6 15 5 5 5 7 7 10 4 4 4 6 6 17 1 1 1 5 5 8 4 4 9 6 6 6 9 9 20 7 7 8 4 4 4 22 22 23 4 4 4 25 25 26 2 2 7 9 9 9 28 28 29 12 12 12 15 15 31 3 3 3 14 14 16 15 15 15 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">33 38 7 10 11 10 11 11 6 17 18 17 18 18 5 8 19 8 19 19 9 12 12 9 20 21 20 21 21 8 13 13 22 23 24 23 24 24 25 26 27 26 27 27 7 14 14 28 29 30 29 30 30 15 31 32 31 32 32 14 16 34 16 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">108.8436 105.9901 110.1975 110.1572 107.094 108.9618 111.9063 108.4961 113.3642 108.2599 109.5233 110.5726 107.6863 107.2612 112.0468 105.9853 109.6058 109.199 109.9519 109.9728 123.6884 116.3316 119.9496 112.3628 110.2352 108.1238 109.4601 110.5918 105.8588 122.3193 124.0472 113.5889 111.841 110.0428 111.1692 108.3154 107.9865 107.3283 111.1033 112.2549 108.8716 107.5385 108.4366 108.5343 121.9609 119.5822 118.2855 109.307 113.8429 111.2519 107.1259 106.2761 108.6852 113.7728 110.4431 106.2849 111.6118 107.9497 106.3268 110.7842 106.6036 109.7033 112.062 108.2117 109.4583 109.5916 111.3368 110.2693 108.6808 107.9333 108.9496</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="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">33 33 33 38 38 38 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 4 4 4 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 4 4 12 12 4 4 9 9 6 6 20 20 21 21 7 7 7 8 8 8 2 2 2 7 7 7 12 12 12 31 31 31 32 32 32 3 3 3 14 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">6 6 6 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">5 8 19 14 16 34 6 17 18 6 17 18 6 17 18 9 12 9 12 9 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 8 19 1 8 19 1 8 19 9 20 21 9 20 21 9 20 21 8 13 8 13 2 14 2 14 7 13 7 13 7 13 28 29 30 28 29 30 15 31 32 15 31 32 3 16 34 3 16 34 3 16 34 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">58.9357 177.9532 -63.4123 53.863 176.0314 -65.543 -40.083 -163.1494 80.2023 80.1726 -42.8938 -159.5421 -162.0236 74.91 -41.7383 7.1669 -174.8448 -113.8065 64.1817 126.2125 -55.7992 -60.5529 59.8843 178.6527 60.4452 -179.1176 -60.3493 -177.4872 -57.05 61.7183 66.2581 -173.282 -53.0936 -54.6051 65.8549 -173.9567 -174.8581 -54.3982 65.7902 179.8627 62.757 -57.9866 -58.3542 -175.4599 63.7965 58.5402 -58.5656 -179.3091 -170.7565 66.8591 -48.4247 -49.8787 -172.2631 72.4532 70.8521 -51.5323 -166.816 3.3793 -174.0326 -174.5398 8.0483 58.5099 -116.7094 -123.4219 61.3588 18.7094 -163.6304 141.5312 -40.8086 -102.2144 75.4458 127.2184 7.4853 -115.724 -50.3951 -170.1283 66.6625 29.6321 156.0527 -89.0214 -155.0316 -28.6111 86.3148 -62.6229 178.4555 57.6759 171.5724 52.6507 -68.1289 55.0735 -63.8482 175.3722 56.9075 177.1742 -61.7679 178.2662 -61.4671 59.5908 -61.6785 58.5882</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4105"
                                 y3="0.5607"
                                 z3="-0.6258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5548"
                                 y3="-0.3061"
                                 z3="1.6868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0480"
                                 y3="-0.3879"
                                 z3="0.5681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1277"
                                 y3="-1.2372"
                                 z3="0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.6527"
                                 y3="-0.9548"
                                 z3="0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0024"
                                 y3="0.3522"
                                 z3="-0.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.3249" y3="0.0314" z3="0.3300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3145" y3="1.5193" z3="0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.8611" y3="1.2727" z3="0.3691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7149"
                                 y3="-1.7743"
                                 z3="-1.3691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8822"
                                 y3="-2.3417"
                                 z3="1.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1271"
                                 y3="-0.1297"
                                 z3="0.5502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1315"
                                 y3="2.5386"
                                 z3="0.7455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0063"
                                 y3="-0.0667"
                                 z3="-0.6861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4116"
                                 y3="0.4598"
                                 z3="-0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.2747"
                                 y3="0.4637"
                                 z3="-1.6405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2066"
                                 y3="-1.7835"
                                 z3="-0.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.0288"
                                 y3="-0.9072"
                                 z3="1.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7086"
                                 y3="0.3196"
                                 z3="-1.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4002"
                                 y3="2.4005"
                                 z3="-0.6249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8558"
                                 y3="1.7759"
                                 z3="0.9449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.7062"
                                 y3="-0.9850"
                                 z3="-2.1289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.4099"
                                 y3="-2.5507"
                                 z3="-1.7103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.2749"
                                 y3="-2.2398"
                                 z3="-1.3503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.1074"
                                 y3="-1.9843"
                                 z3="2.0816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1583"
                                 y3="-2.6855"
                                 z3="1.0638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5126"
                                 y3="-3.2173"
                                 z3="0.8756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.6421"
                                 y3="3.0331"
                                 z3="1.5787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.9017"
                                 y3="2.3653"
                                 z3="1.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.1082"
                                 y3="3.2273"
                                 z3="-0.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.5307"
                                 y3="0.5622"
                                 z3="-1.4467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.0868"
                                 y3="-1.0879"
                                 z3="-1.0723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.8337"
                                 y3="-0.1902"
                                 z3="-1.0758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.3650"
                                 y3="1.4695"
                                 z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.2840"
                                 y3="0.8199"
                                 z3="-1.4073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.8479"
                                 y3="1.1086"
                                 z3="-2.4145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.3851"
                                 y3="-0.5480"
                                 z3="-2.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.5880"
                                 y3="-0.2779"
                                 z3="1.4171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.456335 0.000000 8.594851 2.733903 0.000000 3.797821 3.293678 5.273709 0.000000 2.409723 4.571006 6.746743 1.550934 0.000000 1.424338 5.175351 7.197477 2.553831 1.522597 0.000000 4.229165 2.342666 4.399404 1.533396 2.546735 2.878186 0.000000 2.394736 4.589932 6.664423 3.001138 2.497109 1.525041 2.503159 0.000000 3.754332 3.172620 5.186179 2.548350 2.879546 2.554353 1.352725 1.513958 0.000000 4.434206 4.079911 5.325417 1.543493 2.522483 3.199226 2.509899 3.917663 3.510972 0.000000 4.873250 3.234668 5.326923 1.545094 2.481054 3.847189 2.547506 4.248799 3.681792 2.509809 0.000000 5.703038 1.227153 2.932345 2.567904 3.904645 4.334578 1.477412 3.852322 2.439767 3.127521 3.033220 0.000000 4.909419 3.438309 5.105301 3.972232 4.368428 3.878540 2.548744 2.514874 1.508806 4.838698 4.948351 2.956694 0.000000 6.447681 2.427307 2.417587 3.418699 4.795516 5.026197 2.544912 4.657186 3.336079 3.284405 4.074671 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9239973 0.2985260 0.2731941</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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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.886052"
                                 y3="-2.085343"
                                 z3="-1.210395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.024788"
                                 y3="-2.31195"
                                 z3="1.305994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.145712"
                                 y3="-0.318484"
                                 z3="0.360405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.032272"
                                 y3="2.448761"
                                 z3="0.42217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.068557"
                                 y3="0.194663"
                                 z3="-0.752533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.525614"
                                 y3="0.455689"
                                 z3="-0.286357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.402136"
                                 y3="1.001869"
                                 z3="-1.416993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.335611"
                                 y3="-1.77927"
                                 z3="-0.270384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.072634"
                                 y3="-0.738205"
                                 z3="1.155957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.699648"
                                 y3="0.200768"
                                 z3="-1.751946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.367258"
                                 y3="2.415345"
                                 z3="-0.724295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.797023"
                                 y3="1.789532"
                                 z3="0.873703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.06011"
                                 y3="-1.453414"
                                 z3="-2.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.505922"
                                 y3="-2.996568"
                                 z3="-1.304377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.172593"
                                 y3="-2.404712"
                                 z3="-1.220031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.172403"
                                 y3="-1.797589"
                                 z3="2.27167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.013912"
                                 y3="-2.748542"
                                 z3="1.313695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.76269"
                                 y3="-3.134073"
                                 z3="1.230744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.449323"
                                 y3="3.07772"
                                 z3="1.196272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.052518"
                                 y3="2.225883"
                                 z3="0.773725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.099814"
                                 y3="3.075432"
                                 z3="-0.489401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.630912"
                                 y3="1.084867"
                                 z3="-1.236353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.094381"
                                 y3="-0.601845"
                                 z3="-1.528254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.988277"
                                 y3="-0.048298"
                                 z3="-1.042225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.497136"
                                 y3="1.19224"
                                 z3="0.550529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.433216"
                                 y3="1.142828"
                                 z3="-1.050608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.022413"
                                 y3="1.971619"
                                 z3="-1.787665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.434569"
                                 y3="0.284703"
                                 z3="-2.256622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.544709"
                                 y3="-1.171132"
                                 z3="0.861576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.634665 0.000000 8.787259 2.779344 0.000000 3.895663 3.127206 5.421382 0.000000 2.496851 4.536814 6.901115 1.560723 0.000000 1.476163 5.255441 7.327664 2.586518 1.534498 0.000000 4.292434 2.435325 4.551565 1.553109 2.553781 2.878654 0.000000 2.399487 4.866944 6.849406 3.049146 2.496601 1.528353 2.536698 0.000000 3.775414 3.496517 5.362541 2.581524 2.876369 2.533769 1.373310 1.521424 0.000000 4.566503 3.724132 5.387484 1.560384 2.559115 3.279229 2.534143 4.033009 3.578794 0.000000 4.982992 2.959989 5.519447 1.557556 2.508171 3.884833 2.577436 4.265661 3.705631 2.530378 0.000000 5.792114 1.273209 3.054144 2.601343 3.942454 4.358448 1.508691 3.918069 2.496171 3.117254 3.095015 0.000000 4.942274 3.913130 5.250006 4.002232 4.378676 3.881840 2.556368 2.545019 1.520270 4.905781 4.956096 2.983489 0.000000 6.549484 2.429653 2.486576 3.742487 5.014878 5.100743 2.612146 4.602357 3.199033 3.760024 4.482123 1.534143 3.256891 0.000000 7.999433 2.878166 1.468671 5.102660 6.430524 6.569355 3.932789 5.912109 4.433268 5.174310 5.558918 2.584875 4.083845 1.551925 0.000000 8.898652 4.377451 2.405668 6.291710 7.556486 7.495430 5.131021 6.841065 5.462504 6.126866 6.917193 3.937863 4.956988 2.557084 1.531320 0.000000 2.757255 5.271286 7.571081 2.179899 1.109493 2.186816 3.485739 3.470088 3.935644 2.641522 2.847564 4.755423 5.449633 5.773552 7.216072 8.301937 0.000000 2.712909 4.716108 7.297083 2.195102 1.107734 2.148158 2.963696 2.691163 3.137250 3.492212 2.587056 4.313179 4.509504 5.562771 6.858755 8.094449 1.785335 0.000000 2.125303 5.443097 7.189957 2.823626 2.180704 1.111912 3.095460 2.175581 2.879651 2.967947 4.297663 4.417968 4.152546 4.871821 6.400533 7.154669 2.553434 3.078423 0.000000 2.703298 5.646111 7.323911 4.004981 3.464466 2.175750 3.350307 1.107677 2.159760 4.763031 5.317107 4.581633 2.659557 4.960714 6.225591 6.949996 4.328803 3.738687 2.463920 0.000000 2.517601 5.258433 7.450305 3.574387 2.818905 2.149927 3.152262 1.109615 2.175656 4.796867 4.488858 4.500263 2.939961 5.372348 6.565106 7.595761 3.786206 2.558336 3.070454 1.769163 0.000000 4.272982 4.370394 5.729171 2.222741 2.831778 3.011545 2.802825 3.803140 3.515693 1.105541 3.513360 3.494369 4.773363 3.784467 5.288220 6.027600 2.938373 3.894534 2.354997 4.309333 4.730800 0.000000 4.778273 4.544349 6.254867 2.200275 2.799199 3.720314 3.501861 4.747825 4.515116 1.106075 2.741209 4.120048 5.915962 4.823421 6.186340 7.134797 2.428727 3.688907 3.442130 5.510644 5.414585 1.792807 0.000000 5.606859 3.239483 4.519290 2.214464 3.531074 4.251583 2.792019 4.772577 4.002378 1.105812 2.796986 2.792326 5.125691 3.251151 4.505151 5.434392 3.687886 4.353626 3.914234 5.470791 5.549236 1.788869 1.781803 0.000000 5.074948 3.067955 5.817134 2.209785 2.806342 4.106264 2.800306 4.214680 3.682825 3.505649 1.104033 3.348782 4.785747 4.859907 5.804492 7.246977 3.337940 2.444992 4.745039 5.305874 4.178652 4.387303 3.786410 3.790724 0.000000 5.971113 2.395410 4.748376 2.222081 3.493561 4.765209 2.904607 5.032568 4.197647 2.751635 1.101155 2.856340 5.273415 4.155531 5.035426 6.404976 3.805585 3.663620 5.030881 6.029708 5.341668 3.798655 3.023560 2.563742 1.778800 0.000000 5.064504 4.006637 6.455366 2.183504 2.661584 4.174046 3.521747 4.863945 4.570332 2.797766 1.107270 4.140512 5.919773 5.449067 6.569182 7.881726 2.561827 2.731617 4.571160 5.914704 5.043730 3.796915 2.551799 3.206804 1.793922 1.792690 0.000000 5.021526 4.588313 6.101206 4.611106 4.737740 4.210924 3.298065 2.721215 2.156717 5.713142 5.421415 3.844088 1.107590 4.295297 4.987319 5.888545 5.837130 4.630839 4.693911 2.793885 2.697253 5.636849 6.653316 6.023484 5.044597 5.843689 6.349212 0.000000 5.899280 3.330604 4.369554 4.283909 4.975944 4.730865 2.741229 3.515231 2.209005 5.126544 5.019008 2.579403 1.101893 2.736358 3.220802 4.185379 6.032171 5.093996 4.955689 3.738292 3.875482 5.124702 6.175607 5.117786 4.835539 5.116028 6.071523 1.777554 0.000000 5.142696 4.720355 5.642062 4.646876 4.944155 4.159846 3.259244 2.876611 2.181943 5.303335 5.788960 3.651676 1.108260 3.499145 4.317451 4.865189 5.951323 5.226419 4.206507 2.564632 3.450110 4.944903 6.333385 5.529113 5.743551 6.097767 6.707144 1.772865 1.795791 0.000000 6.129056 3.298735 3.445856 3.986314 4.998933 4.749741 2.713490 4.108692 2.831157 4.047964 5.005461 2.180470 2.677043 1.103665 2.210939 2.778345 5.814011 5.583017 4.449855 4.244731 4.955351 3.798883 5.148055 3.782079 5.336043 4.889092 5.950005 3.770478 2.382619 2.620028 0.000000 6.738329 2.906644 2.679084 3.784032 5.118323 5.275986 3.046408 5.080449 3.832177 3.344366 4.548256 2.132439 4.166851 1.112131 2.170049 2.812474 5.696786 5.824227 4.865895 5.445734 5.950959 3.317174 4.329781 2.653035 5.151805 4.138826 5.375988 5.237620 3.792180 4.310438 1.773417 0.000000 0.991049 7.092980 9.255470 4.130995 2.674606 2.026392 4.821860 3.272394 4.524667 4.583239 5.132981 6.298110 5.795314 7.066955 8.562223 9.456381 2.514618 2.996274 2.409058 3.611143 3.442381 4.304085 4.570318 5.676168 5.348159 6.130740 5.009272 5.948525 6.705279 5.995997 6.718289 7.120862 0.000000 8.066036 2.983541 2.122524 5.383319 6.603014 6.699596 4.050537 5.825735 4.330953 5.749412 5.770431 2.801361 3.687900 2.175768 1.115211 2.174030 7.496012 6.874230 6.684649 6.124727 6.330690 5.898884 6.783611 5.208217 5.805686 5.332883 6.844373 4.421149 2.663530 4.021152 2.585976 3.083472 8.722272 0.000000 9.910534 4.965522 2.617352 7.208892 8.512971 8.507914 6.034450 7.789598 6.371171 7.097871 7.693821 4.744373 5.748455 3.508390 2.166838 1.103283 9.275760 8.986473 8.217227 7.910321 8.476912 7.071520 8.083974 6.347275 7.957247 7.099571 8.676262 6.587605 4.867414 5.700446 3.807280 3.797348 10.489345 2.512864 0.000000 8.648864 4.919862 3.387262 6.495419 7.600639 7.319075 5.220740 6.552050 5.279411 6.394155 7.307115 4.258425 4.586095 2.836657 2.190612 1.105442 8.397132 8.145413 6.951496 6.492731 7.322619 6.136845 7.448419 5.856244 7.594159 6.941922 8.285307 5.488512 3.930095 4.276760 2.609512 3.226038 9.264356 2.520020 1.794578 0.000000 9.044529 4.718163 2.668524 6.355157 7.654657 7.625182 5.392346 7.173278 5.863393 5.917830 7.017080 4.246085 5.589212 2.805067 2.176552 1.104697 8.281353 8.309641 7.152537 7.290577 8.022429 5.765143 6.852952 5.145086 7.501966 6.460397 7.890233 6.601198 4.938568 5.449893 3.088965 2.606332 9.506612 3.095561 1.785537 1.798744 0.000000 8.364433 1.970757 0.999472 4.841980 6.335744 6.924886 4.083337 6.490199 5.017676 4.975991 4.730674 2.594873 5.062995 2.578715 1.991146 3.263279 6.999283 6.638020 6.906852 7.094305 6.998803 5.482604 5.790720 4.150418 4.963059 3.918727 5.670794 5.840981 4.214077 5.632561 3.626770 2.852862 8.814593 2.384227 3.546452 4.138063 3.554499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9099333 0.2946494 0.2545037</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= 198 199 200 200 200 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 9870 NPrTT= 49230 LenC2= 9117 LenP2D= 29831.</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= 204 RedAO= T EigKep= 9.66D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 199 199 MxSgAt= 38 MxSgA2= 38.</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">-732.823958858971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.983566896567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159608037596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.184241110199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200674213632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-732.481727872885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.702513237314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.179696488414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697968615529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259088029152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079391540738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259312426393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224397241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259567727724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255301331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259576450560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008722837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259479627345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096823216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259479869748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259479889952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259480073977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259480083194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259480083517</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">-733.259480083658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.259480083666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-733.259480084</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.305764854901e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.120200886627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.451547006593e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.79857235e-01 7.67884084e-02 -1.15123656e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024536122 0.020307538 0.008247014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028923180 -0.005973200 0.052872950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028499294 -0.016235292 -0.000065419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007705349 -0.008544300 -0.001947187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006781626 0.004877765 0.002821437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016904292 -0.004235980 0.007224472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014203539 -0.002828587 -0.003630114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648471 0.000225516 -0.002230905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011555975 0.006511462 -0.002714812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477439 -0.003374836 -0.005566899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005719765 0.001240019 0.002793421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017360173 0.003951533 -0.037812682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006673165 -0.006988874 -0.002676096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764312 0.010079393 0.003466452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001808235 -0.001044233 -0.010258087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505547 0.001670456 -0.000369768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653938 -0.007542729 -0.005636985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208064 0.003983772 0.005553296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009880320 -0.001393211 -0.008714809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978330 0.007085610 -0.002325866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006789846 -0.000407764 0.004804801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267142 0.004301507 -0.004094127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004909200 -0.004751634 -0.000650634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006753432 -0.001763097 0.000070483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631188 0.002269884 0.004740162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006093550 -0.001680063 0.001027270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580434 -0.003960914 -0.003153488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877385 0.004579210 0.004104906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006515278 -0.001402384 0.002837437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243552 0.007323832 -0.004496439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005333062 0.000321924 -0.005022686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002474695 -0.006677387 -0.005122698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011701019 -0.010743284 -0.006570760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005037599 0.013357838 -0.000662977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004513743 0.003011785 0.002039848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002752129 0.004132333 -0.005250296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001562700 -0.006113074 -0.001127021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011012727 -0.003570533 0.017496806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052872950</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009844153</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">-733.277607218139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624353698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017135559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277623496083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000857615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624561040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001064957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624617929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624625332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624626035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624626118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277624626133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-733.277624626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.295699991688e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.085985884633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435075649132e+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=223077887.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145922 IEndB=      145922 NGot=   939524096 MDV=   720753670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753670 LenY=   720711613</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=  20910 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="204">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.295699991688D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4483.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T13:36:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.421663 -0.197633 -0.440978 0.222364 -0.531316 -0.118958 0.152273 -0.514628 0.206905 -0.758199 -0.754382 -0.010057 -0.815994 -0.464508 -0.070249 -0.715266 0.198348 0.239186 0.217143 0.224149 0.245827 0.223516 0.225530 0.214275 0.239438 0.226744 0.216807 0.241069 0.240987 0.230057 0.235515 0.242915 0.335332 0.201622 0.243428 0.200643 0.225251 0.364506</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.442680 -0.241306 -0.461581 0.186215 -0.488735 -0.102658 0.161144 -0.519075 0.212652 -0.747353 -0.722674 0.040485 -0.828538 -0.519406 -0.017363 -0.699179 0.193226 0.228007 0.205991 0.231056 0.246968 0.218431 0.220647 0.225784 0.225379 0.247923 0.202040 0.240072 0.242052 0.231311 0.243270 0.249458 0.333290 0.183687 0.242775 0.195135 0.220423 0.363124</array>
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                            dictRef="x:d"
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-733.2776246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.323E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.588E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.7536146,6.1632446,3.59037,-11.5188907,0.3804023,2.2270386</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2340916 0.4127917 -0.8443537</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="4.46050597"
                        y3="0.70548441"
                        z3="-0.67419196">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001778 0.000007934 0.000046771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015605 -0.000000135 -0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007614 0.000081465 -0.000044159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000034720 0.000004485 -0.000012229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027476 -0.000006384 0.000011909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016901 -0.000012423 -0.000026158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038094 0.000069853 -0.000031708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009471 -0.000020701 0.000009826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040250 -0.000040385 0.000051745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001717 -0.000044772 -0.000049029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036395 -0.000020365 -0.000011859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000065500 -0.000036158 0.000038694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027428 0.000022609 -0.000015657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013723 0.000032631 -0.000025165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000052380 -0.000126488 0.000065475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016295 0.000024023 -0.000027244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002571 0.000000833 -0.000007471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000504 0.000004289 0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014432 -0.000007865 -0.000004998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000030334 0.000009420 -0.000006276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013261 0.000006068 -0.000010846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000616 0.000013421 0.000005175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002521 0.000008845 -0.000002057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013153 0.000005414 0.000012452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012397 0.000008922 0.000005726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004690 0.000009638 -0.000007229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005913 0.000001839 0.000003168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011804 -0.000004665 0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004817 -0.000023352 0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001370 0.000008992 0.000011370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012516 0.000003646 -0.000004686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009481 0.000001223 0.000011421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005381 -0.000003951 -0.000029714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009070 0.000013771 0.000005819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002049 -0.000001363 0.000010348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003477 -0.000001639 0.000011209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002717 -0.000001357 0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000021933 0.000012681 0.000008380</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.63308056"
                        y3="-1.00917399"
                        z3="1.31249725"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1574439"
                        y3="-0.78887028"
                        z3="0.17065267"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23609349"
                        y3="-1.33447085"
                        z3="0.11189779"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74210828"
                        y3="-0.9248793"
                        z3="0.11529353"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.02975414"
                        y3="0.34305605"
                        z3="-0.69974237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33715542"
                        y3="-0.07340955"
                        z3="0.22929797"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28560603"
                        y3="1.5223154"
                        z3="-0.07408022"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.81780217"
                        y3="1.21205636"
                        z3="0.17894601"/>
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                        id="a10"
                        x3="0.88605221"
                        y3="-2.08534292"
                        z3="-1.21039534"/>
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                        id="a11"
                        x3="1.02478793"
                        y3="-2.31195043"
                        z3="1.30599396"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.14571236"
                        y3="-0.31848403"
                        z3="0.36040483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.03227152"
                        y3="2.44876054"
                        z3="0.42217038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06855685"
                        y3="0.19466328"
                        z3="-0.75253345"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52561389"
                        y3="0.45568908"
                        z3="-0.28635714"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.40213577"
                        y3="1.00186878"
                        z3="-1.4169928"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.33561065"
                        y3="-1.77926991"
                        z3="-0.2703841"/>
                  <atom elementType="H"
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                        x3="3.07263387"
                        y3="-0.73820521"
                        z3="1.15595669"/>
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                        x3="2.69964773"
                        y3="0.20076829"
                        z3="-1.75194626"/>
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                        id="a20"
                        x3="2.36725849"
                        y3="2.41534526"
                        z3="-0.72429492"/>
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                        id="a21"
                        x3="2.79702308"
                        y3="1.78953181"
                        z3="0.87370286"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.06011"
                        y3="-1.45341409"
                        z3="-2.10067082"/>
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                        id="a23"
                        x3="1.50592221"
                        y3="-2.99656807"
                        z3="-1.30437722"/>
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                        id="a24"
                        x3="-0.17259331"
                        y3="-2.40471196"
                        z3="-1.22003111"/>
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                        id="a25"
                        x3="1.17240286"
                        y3="-1.7975887"
                        z3="2.27166994"/>
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                        id="a26"
                        x3="0.01391236"
                        y3="-2.74854242"
                        z3="1.31369514"/>
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                        id="a27"
                        x3="1.76268993"
                        y3="-3.13407316"
                        z3="1.2307444"/>
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                        id="a28"
                        x3="0.44932291"
                        y3="3.07771969"
                        z3="1.19627161"/>
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                        id="a29"
                        x3="-1.05251777"
                        y3="2.22588275"
                        z3="0.77372499"/>
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                        id="a30"
                        x3="-0.09981432"
                        y3="3.07543192"
                        z3="-0.48940089"/>
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                        id="a31"
                        x3="-1.63091189"
                        y3="1.08486684"
                        z3="-1.23635347"/>
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                        id="a32"
                        x3="-2.09438102"
                        y3="-0.60184533"
                        z3="-1.5282536"/>
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                        id="a33"
                        x3="4.98827663"
                        y3="-0.04829832"
                        z3="-1.04222476"/>
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                        id="a34"
                        x3="-3.4971359"
                        y3="1.19223951"
                        z3="0.55052908"/>
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                        id="a35"
                        x3="-5.43321602"
                        y3="1.14282838"
                        z3="-1.05060811"/>
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                        id="a36"
                        x3="-4.02241346"
                        y3="1.97161939"
                        z3="-1.78766469"/>
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                        id="a37"
                        x3="-4.43456892"
                        y3="0.28470318"
                        z3="-2.25662176"/>
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                        id="a38"
                        x3="-3.54470891"
                        y3="-1.1711324"
                        z3="0.8615759"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="4.46051"
                        y3="0.70548"
                        z3="-0.67419"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.63308"
                        y3="-1.00917"
                        z3="1.3125"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.15744"
                        y3="-0.78887"
                        z3="0.17065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23609"
                        y3="-1.33447"
                        z3="0.1119"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74211"
                        y3="-0.92488"
                        z3="0.11529"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.02975"
                        y3="0.34306"
                        z3="-0.69974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33716"
                        y3="-0.07341"
                        z3="0.2293"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28561"
                        y3="1.52232"
                        z3="-0.07408"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8178"
                        y3="1.21206"
                        z3="0.17895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88605"
                        y3="-2.08534"
                        z3="-1.2104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.02479"
                        y3="-2.31195"
                        z3="1.30599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.14571"
                        y3="-0.31848"
                        z3="0.36041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.03227"
                        y3="2.44876"
                        z3="0.42217"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.06856"
                        y3="0.19466"
                        z3="-0.75253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52561"
                        y3="0.45569"
                        z3="-0.28636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.40214"
                        y3="1.00187"
                        z3="-1.41699"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.33561"
                        y3="-1.77927"
                        z3="-0.27038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.07263"
                        y3="-0.73821"
                        z3="1.15596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.69965"
                        y3="0.20077"
                        z3="-1.75195"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.36726"
                        y3="2.41535"
                        z3="-0.7243"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79702"
                        y3="1.78953"
                        z3="0.8737"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.06011"
                        y3="-1.45341"
                        z3="-2.10067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.50592"
                        y3="-2.99657"
                        z3="-1.30438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.17259"
                        y3="-2.40471"
                        z3="-1.22003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1724"
                        y3="-1.79759"
                        z3="2.27167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01391"
                        y3="-2.74854"
                        z3="1.3137"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.76269"
                        y3="-3.13407"
                        z3="1.23074"/>
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                        id="a28"
                        x3="0.44932"
                        y3="3.07772"
                        z3="1.19627"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.05252"
                        y3="2.22588"
                        z3="0.77373"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.09981"
                        y3="3.07543"
                        z3="-0.4894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.63091"
                        y3="1.08487"
                        z3="-1.23635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.09438"
                        y3="-0.60185"
                        z3="-1.52825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.98828"
                        y3="-0.0483"
                        z3="-1.04222"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.49714"
                        y3="1.19224"
                        z3="0.55053"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.43322"
                        y3="1.14283"
                        z3="-1.05061"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.02241"
                        y3="1.97162"
                        z3="-1.78767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.43457"
                        y3="0.2847"
                        z3="-2.25662"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.54471"
                        y3="-1.17113"
                        z3="0.86158"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 22 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.13729999999993</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/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.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=000147918-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">000147918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000225 0.000067 0.025886 0.007854</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">-9.628423e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1188.0626351261</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="4.460506"
                                 y3="0.705484"
                                 z3="-0.674192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.633081"
                                 y3="-1.009174"
                                 z3="1.312497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.157444"
                                 y3="-0.78887"
                                 z3="0.170653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.236093"
                                 y3="-1.334471"
                                 z3="0.111898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.742108"
                                 y3="-0.924879"
                                 z3="0.115294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.029754"
                                 y3="0.343056"
                                 z3="-0.699742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.337155"
                                 y3="-0.07341"
                                 z3="0.229298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.285606"
                                 y3="1.522315"
                                 z3="-0.07408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.817802"
                                 y3="1.212056"
                                 z3="0.178946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.886052"
                                 y3="-2.085343"
                                 z3="-1.210395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.024788"
                                 y3="-2.31195"
                                 z3="1.305994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.145712"
                                 y3="-0.318484"
                                 z3="0.360405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.032272"
                                 y3="2.448761"
                                 z3="0.42217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.068557"
                                 y3="0.194663"
                                 z3="-0.752533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.525614"
                                 y3="0.455689"
                                 z3="-0.286357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.402136"
                                 y3="1.001869"
                                 z3="-1.416993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.335611"
                                 y3="-1.77927"
                                 z3="-0.270384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.072634"
                                 y3="-0.738205"
                                 z3="1.155957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.699648"
                                 y3="0.200768"
                                 z3="-1.751946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.367258"
                                 y3="2.415345"
                                 z3="-0.724295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.797023"
                                 y3="1.789532"
                                 z3="0.873703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.06011"
                                 y3="-1.453414"
                                 z3="-2.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.505922"
                                 y3="-2.996568"
                                 z3="-1.304377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.172593"
                                 y3="-2.404712"
                                 z3="-1.220031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.172403"
                                 y3="-1.797589"
                                 z3="2.27167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.013912"
                                 y3="-2.748542"
                                 z3="1.313695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.76269"
                                 y3="-3.134073"
                                 z3="1.230744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.449323"
                                 y3="3.07772"
                                 z3="1.196272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.052518"
                                 y3="2.225883"
                                 z3="0.773725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.099814"
                                 y3="3.075432"
                                 z3="-0.489401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.630912"
                                 y3="1.084867"
                                 z3="-1.236353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.094381"
                                 y3="-0.601845"
                                 z3="-1.528254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.988277"
                                 y3="-0.048298"
                                 z3="-1.042225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.497136"
                                 y3="1.19224"
                                 z3="0.550529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.433216"
                                 y3="1.142828"
                                 z3="-1.050608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.022413"
                                 y3="1.971619"
                                 z3="-1.787665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.434569"
                                 y3="0.284703"
                                 z3="-2.256622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.544709"
                                 y3="-1.171132"
                                 z3="0.861576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.634666 0.000000 8.787259 2.779343 0.000000 3.895663 3.127206 5.421381 0.000000 2.496851 4.536814 6.901114 1.560724 0.000000 1.476163 5.255441 7.327664 2.586518 1.534498 0.000000 4.292434 2.435324 4.551565 1.553109 2.553781 2.878654 0.000000 2.399487 4.866944 6.849406 3.049146 2.496601 1.528352 2.536698 0.000000 3.775414 3.496517 5.362541 2.581523 2.876369 2.533769 1.373310 1.521424 0.000000 4.566503 3.724131 5.387484 1.560383 2.559115 3.279230 2.534143 4.033009 3.578794 0.000000 4.982991 2.959989 5.519447 1.557556 2.508171 3.884832 2.577436 4.265660 3.705631 2.530378 0.000000 5.792114 1.273209 3.054144 2.601342 3.942453 4.358447 1.508690 3.918069 2.496171 3.117253 3.095015 0.000000 4.942275 3.913130 5.250006 4.002232 4.378676 3.881840 2.556369 2.545020 1.520271 4.905781 4.956096 2.983489 0.000000 6.549484 2.429653 2.486576 3.742486 5.014877 5.100743 2.612146 4.602357 3.199033 3.760024 4.482123 1.534143 3.256891 0.000000 7.999433 2.878166 1.468671 5.102659 6.430523 6.569355 3.932789 5.912109 4.433267 5.174310 5.558918 2.584875 4.083844 1.551925 0.000000 8.898653 4.377451 2.405668 6.291710 7.556486 7.495430 5.131021 6.841065 5.462504 6.126866 6.917193 3.937864 4.956988 2.557084 1.531320 0.000000 2.757254 5.271286 7.571082 2.179899 1.109494 2.186816 3.485739 3.470088 3.935644 2.641522 2.847564 4.755423 5.449634 5.773553 7.216073 8.301938 0.000000 2.712908 4.716109 7.297083 2.195103 1.107734 2.148158 2.963696 2.691162 3.137250 3.492212 2.587056 4.313179 4.509505 5.562771 6.858756 8.094450 1.785335 0.000000 2.125303 5.443098 7.189957 2.823626 2.180704 1.111912 3.095460 2.175581 2.879651 2.967947 4.297663 4.417968 4.152546 4.871821 6.400533 7.154669 2.553434 3.078423 0.000000 2.703298 5.646111 7.323910 4.004981 3.464465 2.175749 3.350307 1.107677 2.159760 4.763030 5.317106 4.581632 2.659557 4.960714 6.225591 6.949996 4.328803 3.738687 2.463920 0.000000 2.517601 5.258433 7.450305 3.574387 2.818905 2.149927 3.152263 1.109615 2.175657 4.796867 4.488858 4.500263 2.939962 5.372348 6.565106 7.595761 3.786207 2.558336 3.070454 1.769163 0.000000 4.272982 4.370394 5.729171 2.222741 2.831778 3.011545 2.802825 3.803140 3.515693 1.105541 3.513360 3.494369 4.773363 3.784467 5.288220 6.027600 2.938373 3.894535 2.354997 4.309332 4.730800 0.000000 4.778273 4.544349 6.254867 2.200275 2.799199 3.720314 3.501861 4.747825 4.515116 1.106075 2.741209 4.120048 5.915963 4.823421 6.186340 7.134797 2.428728 3.688907 3.442130 5.510644 5.414585 1.792807 0.000000 5.606859 3.239483 4.519290 2.214463 3.531074 4.251583 2.792018 4.772577 4.002378 1.105811 2.796986 2.792326 5.125692 3.251151 4.505152 5.434393 3.687886 4.353626 3.914234 5.470790 5.549236 1.788869 1.781803 0.000000 5.074948 3.067956 5.817135 2.209785 2.806342 4.106264 2.800306 4.214680 3.682825 3.505649 1.104032 3.348782 4.785748 4.859907 5.804492 7.246978 3.337940 2.444992 4.745039 5.305874 4.178653 4.387303 3.786410 3.790724 0.000000 5.971113 2.395410 4.748376 2.222080 3.493561 4.765208 2.904606 5.032567 4.197646 2.751634 1.101155 2.856339 5.273415 4.155530 5.035425 6.404976 3.805585 3.663621 5.030881 6.029707 5.341668 3.798655 3.023559 2.563742 1.778800 0.000000 5.064503 4.006637 6.455366 2.183504 2.661583 4.174045 3.521747 4.863944 4.570331 2.797765 1.107271 4.140511 5.919773 5.449066 6.569182 7.881726 2.561827 2.731617 4.571159 5.914704 5.043730 3.796914 2.551799 3.206803 1.793922 1.792691 0.000000 5.021526 4.588313 6.101206 4.611107 4.737739 4.210924 3.298066 2.721216 2.156718 5.713143 5.421415 3.844088 1.107591 4.295297 4.987320 5.888545 5.837130 4.630839 4.693911 2.793885 2.697253 5.636849 6.653317 6.023484 5.044597 5.843689 6.349212 0.000000 5.899280 3.330604 4.369553 4.283909 4.975944 4.730865 2.741230 3.515232 2.209005 5.126544 5.019008 2.579403 1.101893 2.736358 3.220802 4.185379 6.032171 5.093996 4.955689 3.738292 3.875482 5.124703 6.175607 5.117787 4.835539 5.116028 6.071523 1.777554 0.000000 5.142696 4.720355 5.642062 4.646876 4.944155 4.159846 3.259245 2.876611 2.181943 5.303335 5.788960 3.651676 1.108260 3.499145 4.317451 4.865189 5.951323 5.226419 4.206507 2.564631 3.450110 4.944903 6.333384 5.529113 5.743551 6.097767 6.707143 1.772865 1.795791 0.000000 6.129056 3.298734 3.445856 3.986313 4.998933 4.749741 2.713490 4.108692 2.831157 4.047964 5.005461 2.180470 2.677042 1.103666 2.210939 2.778345 5.814011 5.583017 4.449856 4.244731 4.955350 3.798883 5.148055 3.782079 5.336043 4.889091 5.950005 3.770478 2.382618 2.620028 0.000000 6.738329 2.906644 2.679084 3.784032 5.118323 5.275986 3.046408 5.080449 3.832177 3.344366 4.548256 2.132440 4.166851 1.112131 2.170049 2.812474 5.696787 5.824228 4.865896 5.445733 5.950959 3.317174 4.329781 2.653036 5.151806 4.138826 5.375988 5.237621 3.792180 4.310438 1.773417 0.000000 0.991049 7.092981 9.255470 4.130996 2.674606 2.026392 4.821860 3.272394 4.524667 4.583239 5.132981 6.298110 5.795314 7.066955 8.562224 9.456382 2.514619 2.996275 2.409058 3.611143 3.442382 4.304086 4.570319 5.676168 5.348160 6.130741 5.009272 5.948526 6.705280 5.995996 6.718289 7.120863 0.000000 8.066036 2.983541 2.122524 5.383319 6.603014 6.699596 4.050537 5.825735 4.330953 5.749412 5.770431 2.801362 3.687900 2.175768 1.115211 2.174031 7.496012 6.874230 6.684650 6.124727 6.330690 5.898884 6.783611 5.208218 5.805687 5.332883 6.844373 4.421149 2.663530 4.021152 2.585975 3.083472 8.722272 0.000000 9.910534 4.965522 2.617352 7.208891 8.512970 8.507914 6.034449 7.789598 6.371171 7.097871 7.693821 4.744374 5.748455 3.508389 2.166838 1.103283 9.275761 8.986473 8.217228 7.910321 8.476912 7.071519 8.083974 6.347275 7.957247 7.099570 8.676261 6.587605 4.867413 5.700446 3.807279 3.797348 10.489345 2.512864 0.000000 8.648863 4.919862 3.387262 6.495418 7.600638 7.319075 5.220739 6.552049 5.279411 6.394154 7.307115 4.258425 4.586094 2.836657 2.190611 1.105442 8.397132 8.145413 6.951496 6.492730 7.322619 6.136845 7.448418 5.856244 7.594158 6.941921 8.285306 5.488512 3.930095 4.276760 2.609512 3.226038 9.264355 2.520020 1.794579 0.000000 9.044529 4.718163 2.668524 6.355157 7.654657 7.625182 5.392346 7.173279 5.863393 5.917830 7.017080 4.246086 5.589212 2.805068 2.176552 1.104697 8.281354 8.309641 7.152538 7.290577 8.022429 5.765143 6.852951 5.145086 7.501967 6.460396 7.890233 6.601199 4.938568 5.449894 3.088965 2.606332 9.506612 3.095561 1.785537 1.798744 0.000000 8.364433 1.970757 0.999471 4.841979 6.335743 6.924886 4.083337 6.490199 5.017676 4.975991 4.730674 2.594873 5.062995 2.578715 1.991146 3.263279 6.999283 6.638020 6.906852 7.094305 6.998803 5.482604 5.790720 4.150418 4.963059 3.918726 5.670794 5.840981 4.214077 5.632561 3.626769 2.852863 8.814594 2.384227 3.546451 4.138063 3.554499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22O3</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="4.460324"
                                 y3="-1.016759"
                                 z3="0.473147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.546932"
                                 y3="1.250496"
                                 z3="-1.197546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.095482"
                                 y3="0.88747"
                                 z3="-0.149759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.309791"
                                 y3="1.23968"
                                 z3="0.074631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.80321"
                                 y3="0.791534"
                                 z3="0.005907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.040393"
                                 y3="-0.621595"
                                 z3="0.554992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.376963"
                                 y3="0.056212"
                                 z3="-0.301377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.273193"
                                 y3="-1.628766"
                                 z3="-0.301088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.81942"
                                 y3="-1.228139"
                                 z3="-0.503011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.959318"
                                 y3="1.723312"
                                 z3="1.51618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.146917"
                                 y3="2.441261"
                                 z3="-0.902945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.095799"
                                 y3="0.369222"
                                 z3="-0.396985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.061748"
                                 y3="-2.364276"
                                 z3="-0.996932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.051683"
                                 y3="-0.325538"
                                 z3="0.581374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.507599"
                                 y3="-0.442452"
                                 z3="0.056867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.418437"
                                 y3="-1.174553"
                                 z3="1.046485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.414524"
                                 y3="1.532972"
                                 z3="0.560472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.145704"
                                 y3="0.805162"
                                 z3="-1.047462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.696844"
                                 y3="-0.681008"
                                 z3="1.610829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.318087"
                                 y3="-2.635381"
                                 z3="0.158978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.792589"
                                 y3="-1.71822"
                                 z3="-1.277546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.100052"
                                 y3="0.921795"
                                 z3="2.264502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.603539"
                                 y3="2.577589"
                                 z3="1.796525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.089687"
                                 y3="2.067698"
                                 z3="1.577859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.295888"
                                 y3="2.124786"
                                 z3="-1.950103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.149326"
                                 y3="2.902406"
                                 z3="-0.834382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.90685"
                                 y3="3.208254"
                                 z3="-0.657439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.414483"
                                 y3="-2.841656"
                                 z3="-1.875607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.069073"
                                 y3="-2.043799"
                                 z3="-1.307994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.162687"
                                 y3="-3.157238"
                                 z3="-0.229298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.648109"
                                 y3="-1.307554"
                                 z3="0.88279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.067593"
                                 y3="0.301227"
                                 z3="1.499931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.003339"
                                 y3="-0.368282"
                                 z3="0.989666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.486277"
                                 y3="-0.99841"
                                 z3="-0.909649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.446833"
                                 y3="-1.207171"
                                 z3="0.648275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.07314"
                                 y3="-2.210156"
                                 z3="1.220553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.444317"
                                 y3="-0.638004"
                                 z3="2.011783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.460421"
                                 y3="1.379916"
                                 z3="-0.744013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a38" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 22 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.13729999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9099334 0.2946494 0.2545037</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= 9870 NPrTT= 49230 LenC2= 9117 LenP2D= 29831.</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= 204 RedAO= T EigKep= 9.66D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 199 MxSgAt= 38 MxSgA2= 38.</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">-732.859519220438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.008406616569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148887396131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.164064732663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155658116094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.116635922932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.047428809731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.005405097613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.888769174681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.268095924104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262690826490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.276231098477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008135174373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277307241369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001076142892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277535442596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228201227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277541449421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006006825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579310644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037861224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579492681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579493328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579645318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579663577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579664060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579664101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-733.277579664121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-733.277579664</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.295700689668e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.085986035116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435075751359e+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=223078231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146266 IEndB=      146266 NGot=   939524096 MDV=   720753326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753326 LenY=   720711269</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=  20910 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523508 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=222942992.</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= 20910 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 2.10D+02 5.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 2.89D+01 9.34D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 7.02D-02 2.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 1.34D-05 3.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 1.24D-09 2.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 8.20D-14 1.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 511 with 117 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 149.63 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">175.036 -5.014 155.545 -0.238 1.675 118.303</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">255.118 -34.388 286.607 4.281 -5.646 208.400</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">PT2717.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T13:48:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.77038 -18.76353 -18.73198 -10.00211 -9.95674 -9.94955 -9.93407 -9.93309 -9.91871 -9.90968 -9.90636 -9.90631 -9.90117 -9.89414 -9.88091 -9.88084 -0.96335 -0.93063 -0.90372 -0.78477 -0.73062 -0.71615 -0.69340 -0.65410 -0.63415 -0.62621 -0.61755 -0.56270 -0.53170 -0.52304 -0.50643 -0.46848 -0.45501 -0.44571 -0.43823 -0.42335 -0.40528 -0.40012 -0.39168 -0.38834 -0.38113 -0.37492 -0.36401 -0.36254 -0.35323 -0.34311 -0.33555 -0.33111 -0.33008 -0.32433 -0.32165 -0.31865 -0.30886 -0.30661 -0.29614 -0.29065 -0.27243 -0.26726 -0.22435 -0.22065 -0.20856 -0.19925</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09117 -0.02101 0.03545 0.06235 0.06928 0.08662 0.08968 0.09435 0.10043 0.10668 0.10755 0.11343 0.12045 0.12911 0.13280 0.13818 0.14279 0.15126 0.15391 0.15688 0.15907 0.16305 0.16988 0.17866 0.18245 0.18775 0.18996 0.19556 0.20026 0.20192 0.21153 0.21332 0.21615 0.22392 0.22965 0.24244 0.24935 0.25879 0.26277 0.26839 0.28281 0.28666 0.29435 0.31067 0.31263 0.31704 0.32174 0.33530 0.35320 0.35886 0.36224 0.36607 0.37578 0.38781 0.39244 0.40002 0.40727 0.40928 0.41667 0.43308 0.45072 0.45845 0.46597 0.46794 0.47598 0.49053 0.49781 0.50736 0.52603 0.54516 0.56354 0.57772 0.58630 0.60268 0.61255 0.63111 0.65102 0.67310 0.70007 0.71446 0.75606 0.77170 0.78183 0.81246 0.82147 0.85066 0.85779 0.87166 0.88919 0.91159 0.93077 0.93820 0.94960 0.96666 0.97492 0.98864 1.00061 1.01998 1.04954 1.06730 1.07508 1.07806 1.08117 1.09961 1.10518 1.11996 1.13111 1.14003 1.15009 1.16598 1.18314 1.19490 1.19988 1.21601 1.23723 1.24713 1.26720 1.28894 1.31608 1.34903 1.40774 1.44384 1.45526 1.69267 1.70414 1.75997 22.38020 22.51447 22.54927 22.57776 22.59731 22.62297 22.63730 22.63909 22.65070 22.66834 22.67340 22.71713 22.77372 41.52866 41.53351 41.54629</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.442689 -0.241307 -0.461634 0.185666 -0.488449 -0.102715 0.161820 -0.519035 0.212517 -0.747211 -0.722636 0.040206 -0.828525 -0.519668 -0.017175 -0.699208 0.193176 0.227990 0.205997 0.231053 0.246972 0.218438 0.220647 0.225792 0.225372 0.247921 0.202063 0.240080 0.242046 0.231313 0.243290 0.249496 0.333292 0.183658 0.242769 0.195131 0.220412 0.363134</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.109397 -0.241307 -0.098500 0.185666 -0.067284 0.103282 0.161820 -0.041010 0.212517 -0.082333 -0.047280 0.040206 -0.115086 -0.026883 0.166483 -0.040895</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20715958e+00 -6.10978264e-01 7.58445708e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75036071e+02 -5.01404699e+00 1.55545327e+02 -2.37760744e-01 1.67457270e+00 1.18303011e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.2959 -7.5648 0.0005 0.0007 0.0008 5.8260 22.6560 26.9521 52.8032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">22.5662 26.8244 52.7957 97.7021 114.5454 133.4335 142.1756 167.8440 190.4381 197.7154 201.8600 218.3221 244.9464 262.7653 267.9059 298.0162 303.4251 310.7252 338.7653 347.9929 371.6668 397.9934 413.0375 428.7744 445.9218 460.2726 493.0811 516.8292 553.5847 598.8567 629.0242 677.2399 727.7611 827.3318 828.5037 867.1808 887.9217 901.2568 904.8660 919.5540 930.8862 948.5429 960.4635 973.0395 1001.8375 1012.0082 1036.2925 1044.3477 1051.6723 1071.6060 1095.2394 1116.2964 1122.8710 1156.7186 1171.1464 1185.0370 1193.2007 1203.5385 1222.5622 1255.4240 1268.7129 1272.2605 1291.7277 1298.1413 1321.8965 1326.1061 1354.6627 1377.9134 1382.6842 1395.3437 1396.5935 1401.8060 1404.2950 1412.7650 1446.8918 1457.1426 1457.7444 1459.1903 1463.1822 1470.3328 1476.8780 1477.3537 1479.2504 1484.4098 1559.8108 1638.0009 2915.4488 2948.5226 2964.6303 2966.2189 2968.3150 2971.0522 2973.4738 2981.0236 2987.6288 3023.5100 3035.0513 3036.6358 3061.8398 3066.7499 3070.1802 3074.6824 3085.8995 3092.6691 3097.5219 3110.2377 3415.0171 3555.6900</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.9435 3.8807 3.3211 3.4408 3.0276 2.5608 3.2123 1.6293 2.3143 1.4688 1.3037 1.6720 1.1228 2.0840 2.1848 2.1647 1.6407 2.4471 4.0941 3.1315 3.2365 2.5879 2.5667 3.4433 2.0937 2.1955 3.4584 3.6981 2.6598 3.2655 1.0978 4.5729 4.7776 2.9129 3.0482 1.6485 2.1651 2.4739 1.9679 1.8862 1.6303 2.0908 2.4966 2.0933 1.7469 1.4533 1.7418 1.7386 2.3579 1.8035 1.6735 1.6416 2.0306 2.4778 2.4359 1.6547 1.6251 2.1685 1.9192 1.7051 1.5164 1.1408 1.6762 1.4084 1.2232 1.8961 1.5141 1.1820 1.2385 1.3492 1.2376 1.4480 1.5322 1.1553 1.0914 1.0615 1.0656 1.0626 1.0593 1.0803 1.0566 1.0519 1.0591 1.0583 7.2682 7.0044 1.0835 1.0835 1.0410 1.0660 1.0556 1.0395 1.0596 1.0393 1.0359 1.0989 1.1003 1.0971 1.0917 1.0992 1.1001 1.0977 1.0996 1.0974 1.0995 1.0986 1.0648 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0015 0.0016 0.0055 0.0194 0.0234 0.0269 0.0383 0.0270 0.0495 0.0338 0.0313 0.0470 0.0397 0.0848 0.0924 0.1133 0.0890 0.1392 0.2768 0.2234 0.2634 0.2415 0.2580 0.3730 0.2453 0.2740 0.4954 0.5820 0.4803 0.6900 0.2559 1.2357 1.4909 1.1747 1.2328 0.7304 1.0057 1.1839 0.9493 0.9397 0.8324 1.1084 1.3570 1.1677 1.0330 0.8770 1.1021 1.1172 1.5365 1.2202 1.1828 1.2052 1.5085 1.9533 1.9685 1.3691 1.3632 1.8507 1.6901 1.5834 1.4381 1.0879 1.6479 1.3984 1.2593 1.9646 1.6371 1.3222 1.3951 1.5478 1.4222 1.6764 1.7802 1.3585 1.3462 1.3279 1.3341 1.3330 1.3361 1.3761 1.3578 1.3527 1.3655 1.3740 10.4188 11.0726 5.4260 5.5497 5.3907 5.5262 5.4801 5.4061 5.5196 5.4416 5.4480 5.9190 5.9716 5.9604 6.0299 6.0911 6.1094 6.1143 6.1696 6.1840 6.2156 6.2613 7.3167 7.9408</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.7258 2.9063 1.9380 1.5162 3.6130 2.2778 1.5531 0.1555 0.7774 0.2001 1.6806 3.2971 0.3678 13.5146 10.3395 24.5001 64.8687 50.4733 5.0276 0.2223 1.7660 2.4680 6.6533 2.1180 5.1525 13.7244 16.0644 14.3620 2.5532 3.9696 189.8920 11.3417 2.1807 4.8991 2.4984 1.2758 5.8968 9.2838 5.1678 10.3018 6.0657 1.3192 37.6157 9.7091 38.1864 10.0413 16.2831 54.5312 26.6914 32.4687 9.9083 1.2993 12.1190 35.4420 41.2714 25.4084 9.6311 5.6504 30.5656 1.2645 18.5343 75.3416 27.6510 25.5348 19.8640 34.4833 29.4952 22.8406 19.8970 10.0059 17.4258 17.0036 108.3134 42.6204 17.9313 17.1235 3.9156 7.7578 1.0076 10.2333 14.8890 7.3779 6.2517 16.9371 106.0648 31.1711 59.3299 30.4727 12.3604 11.2607 32.7271 39.0591 26.9022 43.4928 21.0798 14.2586 11.3232 40.2235 9.4531 23.1967 32.3100 48.6985 40.5363 21.2775 26.5347 21.4983 105.5267 3.1247</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.04 -0.10 0.00 0.00 0.19 0.19 -0.08 -0.15 -0.08 0.06 0.04 -0.04 0.04 -0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.06 0.03 -0.07 -0.01 0.01 -0.06 0.04 0.04 0.09 0.13 -0.07 0.10 -0.01 -0.11 0.00 0.11 0.10 -0.11 0.06 0.08 0.00 0.05 0.06 0.05 -0.09 -0.05 0.05 -0.20 -0.12 0.07 -0.05 -0.05 0.04 -0.07 -0.03 -0.02 0.00 0.00 -0.10 -0.01 0.02 -0.09 -0.03 0.01 0.08 0.16 -0.02 0.12 0.12 -0.12 0.10 0.16 -0.07 0.09 -0.07 -0.09 0.12 0.03 -0.13 0.14 -0.03 -0.15 -0.14 0.04 0.07 -0.10 0.08 0.10 -0.11 0.07 0.09 0.06 0.10 0.13 -0.13 0.09 0.03 -0.01 -0.11 -0.02 0.17 -0.08 -0.05 0.08 -0.28 -0.19 0.14 -0.17 -0.12 -0.06 -0.22 -0.11 -0.04 -0.05 0.04 -0.05 -0.02 0.18 -0.03 0.04 0.06 0.04 0.07 0.23 -0.01 0.00 -0.06 0.00 -0.01 0.06 -0.06 -0.01 0.06 0.00 -0.01 -0.06 0.01 0.01 -0.03 0.02 0.00 -0.08 -0.09 0.09 -0.11 0.06 -0.05 -0.15 0.00 -0.02 -0.03 0.04 0.00 -0.13 0.03 -0.09 -0.05 0.00 0.02 0.03 0.03 -0.06 0.00 -0.05 -0.01 0.12 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                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="38">15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">226.15689</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1983.37729 6125.04666 7091.21821</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9997 0.02372 -0.0063 -0.02362 0.99958 0.01667 0.00669 -0.01652 0.99984</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04367 0.01414 0.01221</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.90993 0.29465 0.25450</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">853662.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">32.47 38.59 75.96 140.57 164.81 191.98 204.56 241.49 274.00 284.47 290.43 314.12 352.42 378.06 385.46 428.78 436.56 447.06 487.41 500.68 534.74 572.62 594.27 616.91 641.58 662.23 709.43 743.60 796.48 861.62 905.02 974.40 1047.08 1190.34 1192.03 1247.68 1277.52 1296.71 1301.90 1323.03 1339.34 1364.74 1381.89 1399.99 1441.42 1456.05 1490.99 1502.58 1513.12 1541.80 1575.80 1606.10 1615.56 1664.26 1685.02 1705.00 1716.75 1731.62 1758.99 1806.27 1825.39 1830.50 1858.51 1867.73 1901.91 1907.97 1949.05 1982.51 1989.37 2007.59 2009.38 2016.88 2020.46 2032.65 2081.75 2096.50 2097.37 2099.45 2105.19 2115.48 2124.90 2125.58 2128.31 2135.73 2244.22 2356.71 4194.68 4242.26 4265.44 4267.72 4270.74 4274.68 4278.16 4289.02 4298.53 4350.15 4366.76 4369.04 4405.30 4412.36 4417.30 4423.78 4439.92 4449.66 4456.64 4474.93 4913.44 5115.84</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.325143</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.343687</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.344632</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.278749</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-732.952437</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-732.933892</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-732.932948</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-732.998831</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">215.667</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">138.662</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.151</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.821</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">213.890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.633</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">63.690</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.395</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.051</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.710</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.190</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.459</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.224</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.154</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.116</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.643</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.610</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.428</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.358</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.218</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.579</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.175</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.530</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.073</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.474</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.970</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.442</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.916</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.408</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.370</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.808</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.338</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.765</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.849</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.265</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.676</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.132</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.537</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.034</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.452</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.218603e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.339657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.136375</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.492178e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.692122</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.409181</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.133681e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.126070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.710968</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.332249e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.521464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.016226</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000147918</scalar>
                  </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">3.0683 -1.5530 1.9278</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4326 -97.2967 -97.6277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.6451 2.2655 3.5708</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9802 6.1556 5.8246 15.6451 2.2655 3.5708</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.8333 -2.1556 1.2522 -5.0531 10.1426 22.7967 7.8875 -3.9545 -1.7817 4.1492</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4450.6668 -1247.9573 -516.7464 295.7849 141.7968 -20.3567 2.0624 12.7132 1.9860 -957.5124 -725.2591 -299.9426 9.0408 3.7660 -13.5278</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="142">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="62">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-733.2775797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.822E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.743E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3251429</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3436874</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H22O3)]</scalar>
                  <array dataType="xsd:double"
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                        inline="InChI=1S/C13H22O3/c1-8-5-10(15)7-13(3,4)12(8)11(16)6-9(2)14/h9-10,14-15H,5-7H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,10,11,8,14,5,9,15,6,12,7,4,3,1,2/E:(3,4)/CRV:8.3,11.3,12.3,16.1/rA:38OO1OCCCC3CC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s4;s2s7;s9;s12;s3s14;s15;s5;s5;s6;s8;s8;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s14;s1;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
