<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245432</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.46406"
                        y3="0.71947"
                        z3="-0.30553"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.03098"
                        y3="1.53943"
                        z3="-0.10903"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3312"
                        y3="-0.03779"
                        z3="1.67737"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.70923"
                        y3="0.16885"
                        z3="0.25579"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.58485"
                        y3="-0.3929"
                        z3="-0.40461"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88096"
                        y3="-1.88714"
                        z3="-0.17697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.4144"
                        y3="-2.0441"
                        z3="-0.21997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.00887"
                        y3="-0.66722"
                        z3="0.09732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90676"
                        y3="0.34462"
                        z3="-0.1207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.46563"
                        y3="0.08733"
                        z3="0.48547"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.65434"
                        y3="1.27265"
                        z3="0.34322"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81192"
                        y3="0.92583"
                        z3="-0.58727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8631"
                        y3="-0.3635"
                        z3="-0.44692"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.64067"
                        y3="-1.08899"
                        z3="0.63675"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.31623"
                        y3="-0.20187"
                        z3="-1.47769"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.48876"
                        y3="-2.21703"
                        z3="0.80679"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38617"
                        y3="-2.51474"
                        z3="-0.93628"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.75453"
                        y3="-2.80717"
                        z3="0.50146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.74343"
                        y3="-2.3909"
                        z3="-1.21626"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.36128"
                        y3="-0.60349"
                        z3="1.14754"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.89284"
                        y3="-0.43125"
                        z3="-0.5233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.45787"
                        y3="2.35362"
                        z3="0.42685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78922"
                        y3="0.82428"
                        z3="1.3518"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.33714"
                        y3="1.82132"
                        z3="-0.96128"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47415"
                        y3="0.3043"
                        z3="-1.43821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.51361"
                        y3="-1.04317"
                        z3="-1.24337"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.43241"
                        y3="0.47304"
                        z3="-0.88762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.54425"
                        y3="-1.56055"
                        z3="0.23809"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.93611"
                        y3="-0.39942"
                        z3="1.43948"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.02431"
                        y3="-1.86691"
                        z3="1.10886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C10H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-16146.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=000245432.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 9 10 12 13 6 9 10 15 7 16 17 8 18 19 9 20 21 12 22 23 24 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3746 1.4641 1.2013 1.206 1.4453 1.4521 1.5402 1.5401 1.5085 1.1226 1.542 1.1093 1.1024 1.5329 1.1038 1.105 1.512 1.1096 1.1056 1.5252 1.1019 1.112 1.1035 1.1066 1.5183 1.1038 1.1037 1.0944 1.0987 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 12 6 6 6 9 9 10 5 5 5 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 2 2 5 1 1 3 1 1 1 12 12 22 4 4 4 11 11 24 4 4 4 14 14 26 13 13 13 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 13 9 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 5 8 8 3 5 5 12 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.9437 113.7698 105.8023 111.3637 110.6331 112.0621 107.4642 109.4093 106.6072 110.5868 111.3605 110.2462 111.6645 106.4305 106.7644 111.0119 110.6818 111.4778 110.6729 106.2931 106.7722 111.7563 112.6807 109.2419 111.0416 105.3742 124.5289 126.0741 109.376 122.7538 107.9792 129.2604 105.1165 105.0307 110.3749 113.8746 111.6919 110.3873 103.5588 109.1015 110.1142 112.5506 111.4203 109.9045 103.6934 108.8635 108.9806 112.5142 112.5195 109.9929 111.6367 111.0552 110.9526 108.3337 108.3311 106.3318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 10 10 10 13 13 13 12 12 12 9 9 9 10 10 10 15 15 15 6 6 10 10 15 15 6 6 9 9 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 5 12 22 23 11 24 25 14 26 27 7 16 17 7 16 17 7 16 17 2 8 2 8 2 8 1 3 1 3 1 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.743 -179.8874 138.3855 -101.1748 17.8054 175.7522 -64.1818 56.5168 179.4283 -60.5896 59.3838 17.8939 -101.9593 139.9198 139.8907 20.0376 -98.0834 -98.1998 141.9471 23.8261 174.6366 -6.9462 53.0887 -128.4941 -67.1369 111.2804 128.2799 -50.7908 -113.4226 67.5067 5.664 -173.4066 -22.3413 -144.0323 98.1774 97.7318 -23.9592 -141.7495 -144.1749 94.1341 -23.6562 17.9394 -101.4589 140.1059 139.3353 19.937 -98.4982 -102.585 138.0167 19.5816 171.583 -6.8037 -67.4037 114.2096 48.3913 -129.9954 -122.4934 119.82 -4.1595 123.0924 5.4058 -118.5737 -2.7854 -120.4721 115.5484 179.1036 -59.8783 58.16 61.6376 -177.3443 -59.306 -63.2886 57.7295 175.7678</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 6005 LenP2D= 19682.</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= 172 RedAO= T EigKep= 3.03D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 20 out of a maximum of 170</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="84">0.00179 0.00264 0.00332 0.00396 0.00520 0.00536 0.00858 0.01013 0.01521 0.02084 0.02147 0.03577 0.03760 0.04695 0.04751 0.04996 0.05175 0.05356 0.05371 0.05469 0.05565 0.05693 0.05726 0.05824 0.05851 0.05957 0.06172 0.06457 0.06832 0.06950 0.07065 0.08612 0.09618 0.10850 0.11050 0.11071 0.11293 0.13315 0.13450 0.13559 0.14053 0.15956 0.15981 0.16026 0.20003 0.21420 0.21940 0.22408 0.23235 0.24112 0.24976 0.25183 0.25492 0.26549 0.27006 0.27849 0.28789 0.29210 0.30450 0.30667 0.31370 0.31411 0.31836 0.32597 0.32699 0.32816 0.33045 0.33070 0.33219 0.33244 0.33259 0.33292 0.33367 0.33461 0.33798 0.33864 0.34263 0.34464 0.36958 0.38506 0.40841 0.51861 0.88735 1.02299</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.10080540D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00324692 0.00000478 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">2.62440 2.81885 2.36030 2.36953 2.76528 2.77868 2.92367 2.96057 2.86864 2.09280 2.93779 2.08941 2.08366 2.92085 2.08409 2.09070 2.89923 2.09646 2.08467 2.86749 2.08792 2.08581 2.10556 2.10054 2.88775 2.10325 2.10502 2.08858 2.08553 2.08534 2.02424 1.96189 1.81791 1.99839 1.95213 1.94848 1.85313 1.88855 1.82364 1.89695 1.96023 1.93135 1.96812 1.88284 1.81485 1.95692 1.92469 1.96841 1.92130 1.87793 1.83461 1.93647 2.01647 1.86982 1.93360 1.86857 2.18743 2.20526 1.89048 2.16088 1.93151 2.19044 1.87691 1.89006 1.90405 1.94802 1.93957 1.90403 1.88943 1.92235 1.93886 1.90357 1.91923 1.89025 1.87516 1.91401 1.91707 1.93801 1.93676 1.88303 1.92860 1.92849 1.92559 1.89551 1.89549 1.88922 -0.04723 3.06697 -3.11207 -1.00454 1.06577 3.07055 -1.13275 0.96161 3.12815 -1.04686 1.01973 0.51822 -1.54418 2.65713 2.65106 0.58866 -1.49322 -1.47581 2.74498 0.66310 2.96294 -0.18387 0.79754 -2.34927 -1.25697 1.87941 2.56924 -0.60031 -1.65388 1.45975 0.37921 -2.79034 -0.66559 -2.79734 1.39363 1.37317 -0.75858 -2.85079 -2.79934 1.35210 -0.74011 0.54366 -1.47181 2.68069 2.66779 0.65232 -1.47837 -1.51790 2.74982 0.61913 2.91241 -0.22389 -1.30972 1.83717 0.72271 -2.41359 -1.35753 2.83395 0.76355 2.85503 0.76332 -1.30707 0.72527 -1.36644 2.84635 3.13220 -1.05269 1.03581 1.03923 3.13753 -1.05716 -1.05502 1.04327 3.13177</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">-0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">-0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00001 0.00002 0.00002 0.00003 -0.00006 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00010 0.00004 0.00007 -0.00004 0.00014 0.00001 0.00007 -0.00007 -0.00010 0.00006 -0.00004 0.00004 -0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00022 -0.00014 0.00417 0.00431 0.00428 0.00017 0.00016 0.00016 -0.00008 -0.00006 -0.00008 -0.00008 -0.00007 -0.00009 -0.00013 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00010 -0.00001 -0.00010 -0.00001 -0.00005 0.00004 -0.00015 -0.00008 -0.00016 -0.00009 -0.00019 -0.00012 0.00014 0.00012 0.00012 0.00015 0.00012 0.00013 0.00012 0.00010 0.00010 -0.00015 -0.00024 -0.00022 -0.00014 -0.00023 -0.00021 -0.00015 -0.00024 -0.00022 0.00019 0.00010 0.00028 0.00019 0.00025 0.00016 -0.00051 -0.00048 -0.00045 -0.00070 -0.00067 -0.00064 -0.00057 -0.00054 -0.00051 -0.00011 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00013 -0.00012 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00008 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00011 -0.00010 -0.00001 -0.00002 0.00006 0.00003 -0.00003 0.00003 -0.00003 -0.00005 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00007 -0.00006 0.00003 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00007 -0.00008 0.00005 -0.00002 0.00004 -0.00006 -0.00002 -0.00001 0.00001 0.00008 -0.00002 -0.00002 -0.00007 0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00007 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00023 -0.00036 -0.00073 -0.00076 -0.00084 0.00005 0.00012 0.00009 0.00019 0.00019 0.00022 -0.00009 -0.00017 -0.00011 -0.00021 -0.00029 -0.00023 -0.00013 -0.00021 -0.00015 -0.00008 -0.00005 -0.00004 -0.00001 0.00004 0.00007 0.00111 0.00098 0.00105 0.00092 0.00097 0.00084 0.00018 0.00017 0.00019 0.00026 0.00025 0.00027 0.00020 0.00019 0.00021 -0.00022 -0.00030 -0.00029 -0.00023 -0.00030 -0.00030 -0.00023 -0.00031 -0.00030 0.00019 0.00016 0.00029 0.00026 0.00027 0.00024 -0.00049 -0.00051 -0.00051 -0.00043 -0.00045 -0.00045 -0.00037 -0.00039 -0.00039 0.00007 0.00003 0.00007 0.00007 0.00003 0.00007 0.00000 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">0.00001 -0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00010 0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00027 -0.00009 0.00002 0.00004 0.00014 -0.00016 0.00001 -0.00005 0.00008 0.00003 -0.00001 0.00001 -0.00006 -0.00004 0.00009 -0.00005 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00012 -0.00008 0.00008 -0.00009 -0.00004 -0.00001 -0.00003 0.00004 -0.00011 0.00006 0.00004 0.00002 0.00006 0.00006 0.00006 -0.00003 -0.00016 0.00003 -0.00005 0.00005 0.00006 -0.00006 -0.00003 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00009 0.00004 0.00001 0.00000 0.00002 0.00002 -0.00045 -0.00051 0.00344 0.00356 0.00343 0.00022 0.00029 0.00025 0.00011 0.00013 0.00014 -0.00017 -0.00025 -0.00020 -0.00034 -0.00041 -0.00037 -0.00026 -0.00033 -0.00029 -0.00018 -0.00006 -0.00014 -0.00002 -0.00001 0.00011 0.00096 0.00090 0.00089 0.00083 0.00078 0.00072 0.00032 0.00029 0.00032 0.00040 0.00037 0.00040 0.00032 0.00029 0.00032 -0.00037 -0.00054 -0.00052 -0.00037 -0.00054 -0.00051 -0.00038 -0.00055 -0.00052 0.00039 0.00026 0.00058 0.00045 0.00053 0.00040 -0.00101 -0.00100 -0.00097 -0.00113 -0.00112 -0.00109 -0.00094 -0.00093 -0.00090 -0.00005 -0.00008 -0.00002 -0.00005 -0.00008 -0.00003 -0.00012 -0.00015 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">2.62441 2.81880 2.36032 2.36955 2.76526 2.77865 2.92357 2.96061 2.86863 2.09281 2.93782 2.08941 2.08366 2.92084 2.08409 2.09070 2.89923 2.09644 2.08469 2.86750 2.08792 2.08583 2.10556 2.10055 2.88775 2.10325 2.10501 2.08857 2.08553 2.08534 2.02397 1.96180 1.81792 1.99843 1.95227 1.94832 1.85314 1.88850 1.82372 1.89697 1.96021 1.93136 1.96805 1.88280 1.81495 1.95688 1.92466 1.96841 1.92127 1.87795 1.83464 1.93659 2.01638 1.86989 1.93352 1.86853 2.18742 2.20523 1.89052 2.16077 1.93158 2.19048 1.87693 1.89012 1.90410 1.94808 1.93953 1.90387 1.88946 1.92230 1.93891 1.90363 1.91917 1.89022 1.87512 1.91402 1.91703 1.93805 1.93678 1.88306 1.92851 1.92853 1.92560 1.89551 1.89551 1.88923 -0.04768 3.06647 -3.10863 -1.00098 1.06920 3.07078 -1.13246 0.96186 3.12826 -1.04674 1.01987 0.51805 -1.54442 2.65692 2.65072 0.58824 -1.49360 -1.47607 2.74465 0.66281 2.96276 -0.18393 0.79740 -2.34930 -1.25697 1.87952 2.57020 -0.59941 -1.65299 1.46058 0.37999 -2.78962 -0.66527 -2.79705 1.39395 1.37358 -0.75820 -2.85039 -2.79902 1.35239 -0.73980 0.54329 -1.47235 2.68017 2.66742 0.65178 -1.47888 -1.51828 2.74927 0.61861 2.91280 -0.22363 -1.30914 1.83762 0.72324 -2.41319 -1.35854 2.83295 0.76259 2.85390 0.76220 -1.30816 0.72433 -1.36737 2.84545 3.13215 -1.05277 1.03578 1.03918 3.13745 -1.05718 -1.05514 1.04312 3.13167</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">0.000093 0.000011 0.009797 0.003246</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">-8.868929e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 9 10 12 13 6 9 10 15 7 16 17 8 18 19 9 20 21 12 22 23 24 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3888 1.4917 1.249 1.2539 1.4633 1.4704 1.5471 1.5667 1.518 1.1075 1.5546 1.1057 1.1026 1.5456 1.1029 1.1064 1.5342 1.1094 1.1032 1.5174 1.1049 1.1038 1.1142 1.1116 1.5281 1.113 1.1139 1.1052 1.1036 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 12 6 6 6 9 9 10 5 5 5 7 7 16 6 6 6 8 8 18 7 7 7 9 9 20 2 2 5 1 1 3 1 1 1 12 12 22 4 4 4 11 11 24 4 4 4 14 14 26 13 13 13 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 13 9 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 5 8 8 3 5 5 12 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.9803 112.4078 104.1584 114.4992 111.8485 111.6396 106.1768 108.206 104.487 108.687 112.3128 110.658 112.7648 107.8786 103.9835 112.1234 110.2764 112.7815 110.0825 107.5976 105.1155 110.9514 115.5352 107.1325 110.7874 107.0611 125.3307 126.3519 108.3167 123.8093 110.6674 125.5027 107.5389 108.2922 109.0938 111.6133 111.1289 109.0931 108.2564 110.1427 111.0886 109.0663 109.9638 108.3034 107.4387 109.665 109.8402 111.04 110.9682 107.8895 110.5006 110.4943 110.328 108.6045 108.6037 108.2441</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">11 11 10 10 10 13 13 13 12 12 12 9 9 9 10 10 10 15 15 15 6 6 10 10 15 15 6 6 9 9 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 20 20 21 21 1 1 1 22 22 22 23 23 23 4 4 4 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 10 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 5 12 22 23 11 24 25 14 26 27 7 16 17 7 16 17 7 16 17 2 8 2 8 2 8 1 3 1 3 1 3 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 2 5 2 5 2 5 4 24 25 4 24 25 4 24 25 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-2.706 175.7245 -178.3086 -57.556 61.0641 175.9298 -64.9016 55.0964 179.23 -59.9809 58.4262 29.6921 -88.4748 152.2422 151.8944 33.7275 -85.5555 -84.5575 157.2755 37.9926 169.764 -10.5352 45.6957 -134.6035 -72.0188 107.682 147.2065 -34.3954 -94.7606 83.6375 21.727 -159.8749 -38.1356 -160.2758 79.8492 78.6771 -43.4632 -163.3382 -160.3901 77.4696 -42.4054 31.1494 -84.3287 153.5921 152.8532 37.3751 -84.7041 -86.969 157.5529 35.4737 166.869 -12.828 -75.0412 105.2618 41.4085 -138.2884 -77.7809 162.3731 43.7484 163.5811 43.7351 -74.8896 41.5547 -78.2913 163.084 179.4617 -60.315 59.3473 59.5437 179.767 -60.5707 -60.4483 59.775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.464064"
                                 y3="0.719471"
                                 z3="-0.305532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.030977"
                                 y3="1.539428"
                                 z3="-0.109029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.331195"
                                 y3="-0.037793"
                                 z3="1.677371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.70923"
                                 y3="0.168849"
                                 z3="0.255789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.584852"
                                 y3="-0.392902"
                                 z3="-0.404606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.880961"
                                 y3="-1.887137"
                                 z3="-0.176971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.414397"
                                 y3="-2.044102"
                                 z3="-0.219973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.008873"
                                 y3="-0.667217"
                                 z3="0.097323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.90676"
                                 y3="0.344616"
                                 z3="-0.120702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.465631"
                                 y3="0.087326"
                                 z3="0.485466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.654343"
                                 y3="1.272653"
                                 z3="0.34322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.811924"
                                 y3="0.925827"
                                 z3="-0.58727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8631"
                                 y3="-0.363495"
                                 z3="-0.446917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.640665"
                                 y3="-1.088991"
                                 z3="0.636752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.316229"
                                 y3="-0.201868"
                                 z3="-1.477685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.488763"
                                 y3="-2.217032"
                                 z3="0.806792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.38617"
                                 y3="-2.514743"
                                 z3="-0.936277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.754532"
                                 y3="-2.807169"
                                 z3="0.501462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.743428"
                                 y3="-2.390904"
                                 z3="-1.216263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.36128"
                                 y3="-0.60349"
                                 z3="1.147544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.892842"
                                 y3="-0.431246"
                                 z3="-0.523295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.457873"
                                 y3="2.353616"
                                 z3="0.426854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.789218"
                                 y3="0.824279"
                                 z3="1.351802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.337138"
                                 y3="1.821319"
                                 z3="-0.961282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.474152"
                                 y3="0.304303"
                                 z3="-1.438206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.513614"
                                 y3="-1.043165"
                                 z3="-1.243374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.432405"
                                 y3="0.473042"
                                 z3="-0.887619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.544247"
                                 y3="-1.560547"
                                 z3="0.238094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.936106"
                                 y3="-0.399415"
                                 z3="1.439478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.024312"
                                 y3="-1.866912"
                                 z3="1.108855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6111808 0.2515519 0.2341602</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0297 -2.5000 -2.9067</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9698</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.2245 -83.4632 -86.4214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.2946 -3.7086 1.3175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.8119 -3.4269 -6.3850 11.2946 -3.7086 1.3175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.9997 34.9914 -27.3283 0.7472 -19.9930 -22.4163 -20.7981 12.1021 -3.0126 -1.2319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4783.3213 -720.0455 -314.5452 -54.1247 -117.6445 -75.9195 3.5295 -37.6872 7.7185 -1004.3727 -888.2307 -165.1606 -6.3431 -21.4059 -36.0438</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="0.208464">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="0.953273"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-0.833253"
                                 y3="0.474324"
                                 z3="1.947972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.688733"
                                 y3="0.032953"
                                 z3="0.224251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.427698"
                                 y3="-0.902059"
                                 z3="-0.011541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.370989"
                                 y3="-1.826787"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.019247"
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                                 id="a21"
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                                 z3="-1.78685">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.130263"
                                 y3="2.085848"
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                                 y3="0.700569"
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                                 y3="0.038016"
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                                 x3="5.498947"
                                 y3="0.911243"
                                 z3="-0.458768">
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                                 x3="6.543139"
                                 y3="-1.343085"
                                 z3="-0.98116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.96193"
                                 y3="-1.285744"
                                 z3="0.714918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.009836"
                                 y3="-2.154419"
                                 z3="-0.524905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.370301 0.000000 2.332141 3.758195 0.000000 2.999966 6.096494 4.859464 0.000000 2.391906 2.505532 2.467283 5.206506 0.000000 3.710423 3.662291 2.998608 6.364225 1.547140 0.000000 4.843133 3.651261 4.275213 7.584817 2.452312 1.554613 0.000000 4.680586 2.487074 4.197836 7.590825 2.513758 2.442772 1.545649 0.000000 3.287876 1.249019 3.287536 6.187010 1.566665 2.456389 2.445314 1.534208 0.000000 1.388773 3.022622 1.253903 4.260278 1.518021 2.577957 3.797854 3.715297 2.552029 0.000000 1.491670 4.450052 2.756765 2.415585 3.776239 4.968885 6.193334 5.961497 4.561205 2.443101 0.000000 2.427308 5.198817 4.242039 1.463322 4.802360 6.119829 7.252989 6.985533 5.500811 3.715229 1.517410 0.000000 4.269167 7.059544 6.285022 1.470416 6.396527 7.609812 8.729917 8.699264 7.270711 5.599399 3.752128 2.438005 0.000000 5.190032 8.116745 7.088608 2.417456 7.089440 8.114618 9.278887 9.477502 8.151342 6.404975 4.825604 3.752462 1.528133 0.000000 2.407824 2.871843 3.299244 4.818546 1.107460 2.212556 2.922785 3.122623 2.155844 2.140409 3.894499 4.616455 5.853829 6.449268 0.000000 3.975453 4.040714 2.566512 6.666305 2.170785 1.105669 2.202756 2.843327 2.922213 2.646500 5.003742 6.326202 8.012090 8.564314 3.080936 0.000000 4.019831 4.576294 3.526393 6.300521 2.214673 1.102628 2.226925 3.420703 3.407097 3.076631 5.248049 6.310558 7.510485 7.809513 2.469599 1.785175 0.000000 5.781710 4.572296 4.878053 8.527054 3.424062 2.219120 1.102855 2.219335 3.396754 4.624077 7.061657 8.207812 9.718766 10.222691 3.972451 2.479813 2.714876 0.000000 5.163950 4.026390 5.029144 7.693859 2.859855 2.198393 1.106353 2.188015 2.918758 4.339597 6.604828 7.494535 8.716091 9.166769 2.910109 3.102346 2.478755 1.782717 0.000000 5.108056 2.890056 4.162251 8.097718 3.115198 2.900577 2.201386 1.109399 2.141809 3.998310 6.221813 7.376945 9.285053 10.129179 3.947126 2.875731 3.953833 2.459060 3.088014 0.000000 5.435716 2.761752 5.216339 8.259863 3.378302 3.420704 2.252999 1.103158 2.184508 4.635658 6.744760 7.632444 9.258181 10.059324 3.750288 3.921914 4.294260 2.798523 2.480129 1.779285 0.000000 2.116697 4.269530 2.702395 3.376761 4.067761 5.255591 6.378432 5.928000 4.546680 2.690875 1.104879 2.181370 4.594005 5.789016 4.403527 5.140079 5.721992 7.198311 6.918062 6.019686 6.699161 0.000000 2.126155 5.257313 2.727020 2.546424 4.142106 5.069126 6.453933 6.433485 5.162162 2.728269 1.103763 2.174463 3.982237 4.797589 4.321314 4.976802 5.192966 7.226294 6.907364 6.641964 7.316995 1.799132 0.000000 3.379370 5.950181 4.865467 2.122666 5.754657 7.054457 8.201602 7.848128 6.356979 4.551583 2.156061 1.114215 2.744455 4.113101 5.666063 7.152666 7.288958 9.127881 8.510387 8.141656 8.499556 2.416091 2.631336 0.000000 2.544295 4.692756 4.617647 2.132462 4.710170 6.160774 7.103249 6.692727 5.169751 3.881447 2.165609 1.111561 2.680465 4.090236 4.409477 6.497095 6.436785 8.121841 7.258542 7.162042 7.201300 2.625852 3.078284 1.804148 0.000000 4.312767 6.679008 6.525819 2.121874 6.286293 7.594147 8.556626 8.429916 6.993550 5.683456 4.059203 2.698750 1.112994 2.189792 5.640214 8.106754 7.558573 9.596516 8.456910 9.086522 8.870221 4.837279 4.533902 3.137459 2.461462 0.000000 4.906821 7.644804 6.788229 2.124802 7.174014 8.426260 9.569324 9.437010 7.964048 6.234658 4.100236 2.689592 1.113927 2.189591 6.731756 8.738863 8.395996 10.551287 9.628953 9.944332 10.005628 4.761179 4.317286 2.521186 3.006663 1.800353 0.000000 6.162250 8.928143 8.142110 3.390299 8.041697 9.102003 10.202482 10.369614 9.032370 7.418126 5.800533 4.595904 2.177087 1.105228 7.340008 9.599136 8.794254 11.169491 10.026254 11.059464 10.886323 6.714492 5.842946 4.843065 4.790856 2.533545 2.538746 0.000000 5.493621 8.640553 7.126905 2.673413 7.435156 8.350838 9.629362 9.900685 8.601128 6.610560 4.950015 4.043270 2.175791 1.103614 6.904896 8.687610 7.996580 10.512217 9.597810 10.479774 10.573076 5.899935 4.686338 4.266261 4.630303 3.106536 2.533504 1.793815 0.000000 4.963882 7.797235 6.867832 2.662921 6.578282 7.504875 8.620366 8.943159 7.708416 6.086140 4.907111 4.042803 2.173606 1.103513 5.843500 8.044046 7.106645 9.549436 8.419997 9.665395 9.504624 5.952766 4.874796 4.649767 4.293886 2.536651 3.105140 1.793724 1.788363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3702856 0.2487912 0.2453093</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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 6786 NPrTT= 34272 LenC2= 5986 LenP2D= 19572.</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= 172 RedAO= T EigKep= 2.67D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30.</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">-690.331513902571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.436796916580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105283014009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.534730746719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097933830139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.931012898687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.603717848032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.601679256917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.670666358229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.651409186079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049729929162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659545983413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008136797334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659906808561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360825148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659920005020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013196458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659927353205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007348185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900599018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026754186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900752468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900738120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900767092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900769319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900769473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900769511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.659900769505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-690.659900770</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.882016963656e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.418792465130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.138325606740e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.05100394e-01 -9.83572824e-01 -1.14360157e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001205429 0.004408192 -0.015189018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008085518 0.077915086 0.001480743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945381 -0.012202844 0.068700427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611801 -0.003421886 0.008216634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103217 -0.010866945 -0.009006777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006961842 -0.008588359 0.004328105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008874637 -0.010627230 -0.002134943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014143021 -0.007412626 0.003822209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005407543 -0.059985531 -0.002047289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005072033 0.008906572 -0.059329338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001205131 0.007184126 -0.002511348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004306018 0.002449203 0.009462974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547134 -0.000513363 0.009437477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005961692 -0.004060473 0.001473822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264828 0.001220509 0.011389811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141003 0.003596416 -0.001398502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422320 -0.000540350 -0.000246598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132714 -0.000688122 -0.000809184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192155 0.001222218 -0.000801011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002474795 0.001775335 -0.000415404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852318 0.002847201 0.000353453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003405381 0.001824154 0.002207123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564202 0.002266533 -0.006384437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036957 0.004857783 -0.004608117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799975 0.002195277 -0.002491267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002226621 -0.003542332 -0.005531968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577999 0.001296259 -0.004412241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118999 -0.003164224 -0.002684964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083092 0.004225856 0.000456035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003155576 -0.002576436 -0.001326404</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077915086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014997497</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-690.679759064149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680440327414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000681263266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680442126971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001799557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680443473210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001346239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680586824548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143351338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680584859174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001965374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587242440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002383267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587253248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587272545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587274776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587274832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587274860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680587274854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-690.680587275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.874378344950e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.401050520695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.129976332180e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   939524096 MDV=   828729790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729790 LenY=   828699765</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.806241 -18.768527 -18.760243 -18.759920 -10.029329 -10.001893 -9.956100 -9.949859 -9.943123 -9.928661 -9.914054 -9.910481 -9.907975 -9.885524 -1.008863 -0.966071 -0.935063 -0.926141 -0.776374 -0.717979 -0.687222 -0.662739 -0.632567 -0.580911 -0.547607 -0.537873 -0.520882 -0.487315 -0.465918 -0.453144 -0.425967 -0.420595 -0.418397 -0.412038 -0.399660 -0.386416 -0.382400 -0.375503 -0.365927 -0.352563 -0.341213 -0.337362 -0.330978 -0.322342 -0.315225 -0.311167 -0.307674 -0.299286 -0.298512 -0.267574 -0.256961 -0.229161 -0.208848 -0.203921 -0.076223 -0.046451 0.050361 0.062732 0.076034 0.084506 0.095033 0.097939 0.101583 0.108074 0.117639 0.129978 0.143903 0.148677 0.149861 0.159913 0.162121 0.164672 0.168918 0.176523 0.183798 0.186198 0.188931 0.190381 0.197957 0.200786 0.202509 0.210334 0.225255 0.237439 0.248433 0.260450 0.265748 0.272488 0.278260 0.284153 0.291418 0.294238 0.300531 0.316191 0.325371 0.330875 0.350484 0.352317 0.361940 0.367176 0.393889 0.395940 0.405547 0.408091 0.419849 0.438283 0.460520 0.471627 0.477872 0.492557 0.499376 0.513928 0.521723 0.536536 0.557527 0.565582 0.619103 0.705622 0.714341 0.742180 0.766560 0.788441 0.823840 0.836051 0.842751 0.857934 0.866749 0.880882 0.896060 0.914082 0.918660 0.938238 0.948936 0.961202 0.973891 0.989925 0.997528 1.018518 1.042609 1.060772 1.082621 1.084109 1.095817 1.101740 1.120453 1.140182 1.161265 1.201814 1.215014 1.221788 1.305302 1.325500 1.338428 1.437683 1.626086 1.714686 1.748713 1.760884 22.366921 22.471305 22.496550 22.518928 22.534170 22.587630 22.618529 22.630759 22.643453 22.662129 41.505609 41.528851 41.530158 41.559636</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.115278 29.116588 29.117105 29.118080 15.956457 15.956676 15.957994 15.958444 15.960206 15.954676 15.955920 15.958235 15.957557 15.956672 2.480836 2.670747 2.594284 2.694647 1.420267 1.570424 1.506780 1.586422 1.573126 1.713312 1.478713 1.408239 1.517382 1.583873 1.107109 1.316301 1.472765 1.328567 1.529494 1.517451 1.675998 1.226003 1.642276 1.197453 1.359343 1.745487 1.553876 1.471474 1.468970 1.463698 1.471600 1.231383 1.617060 1.442333 1.767154 2.117323 2.279482 2.432204 2.274500 2.170673 2.023158 2.312496 2.154361 1.692479 1.078657 1.354864 1.239299 1.419973 1.313083 1.151405 1.215234 1.456325 1.396886 1.465915 1.545533 1.320421 1.497220 1.255410 1.172400 1.263900 1.205666 1.154048 1.646014 1.472158 1.327948 1.235642 1.553061 1.635705 1.511004 1.437809 1.742402 1.326481 1.339559 1.591940 1.363290 1.446847 1.193254 1.345676 1.608587 1.580365 2.003751 2.039743 2.213354 1.909751 1.570984 1.922273 1.951007 2.170227 2.342720 2.274336 2.150146 2.420579 1.943128 1.895314 2.304209 1.861595 2.821247 2.031060 2.531791 2.774286 1.944017 1.933215 2.316469 2.570544 2.519071 2.368898 2.499818 2.545522 2.698962 2.638704 2.749917 2.949328 2.910624 2.962600 2.826569 2.899557 2.842563 2.902650 2.900172 2.922955 3.052476 2.914274 2.764397 2.534060 2.829306 2.792029 2.610341 2.598892 2.609251 2.673326 2.817877 2.582898 2.655567 2.863864 2.807466 2.762558 2.835820 2.762368 2.857970 2.996301 5.092787 5.143421 5.267964 5.180535 57.412161 57.402362 57.406577 57.408486 57.407460 57.382728 57.405802 57.381941 57.379827 57.377514 105.849268 105.847636 105.845152 105.840254</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.874378344950D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3003.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 13:22:39 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.265786 -0.132722 -0.203479 -0.275685 -0.296265 -0.485648 -0.429653 -0.513106 0.114123 0.237181 -0.299512 -0.258404 -0.210070 -0.686785 0.287930 0.253748 0.234385 0.229549 0.225008 0.256604 0.257545 0.228562 0.270806 0.198517 0.217384 0.190001 0.188335 0.202678 0.231705 0.233054</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13243 0.85922 0.95539 0.89614 1.03156 1.17799 1.20135 0.20036 0.38353 0.40740 1.13255 0.85912 0.98156 0.84827 1.30608 1.03173 1.02918 0.41578 0.25475 0.31157 1.13254 0.85915 0.97729 0.85133 1.24947 1.08165 1.04430 0.43569 0.36356 0.24531 1.13241 0.85936 0.94594 0.91768 1.06332 1.12058 1.22225 0.25435 0.34074 0.41541 1.17426 0.81400 0.72465 0.63883 0.89672 0.87962 0.88249 0.08221 0.08969 0.10894 1.17428 0.81426 0.72267 0.63944 0.85055 0.90967 0.90282 0.10613 0.21722 0.13149 1.17429 0.81429 0.72393 0.62246 0.89249 0.87496 0.89161 0.16316 0.11389 0.14905 1.17426 0.81421 0.72771 0.63287 0.87665 0.87650 0.92979 0.12198 0.10822 0.23462 1.17477 0.81381 0.79984 0.37613 0.89532 0.78661 0.73013 0.07210 0.08752 0.13018 1.17463 0.81389 0.80522 0.24581 0.80700 0.79426 0.83689 0.07279 0.12417 0.08097 1.17440 0.81413 0.75013 0.61903 0.82470 0.86084 0.90575 0.05954 0.12848 0.12653 1.17439 0.81418 0.74549 0.60723 0.85417 0.79826 0.94398 0.06659 0.08680 0.16081 1.17444 0.81426 0.74778 0.58851 0.78309 0.92811 0.86385 0.06044 0.10872 0.13651 1.17423 0.81435 0.72710 0.67894 0.90947 0.88093 0.92558 0.19463 0.15333 0.21895 0.50421 0.20608 0.50940 0.24265 0.51450 0.24968 0.51395 0.25639 0.51434 0.27116 0.50316 0.24784 0.50798 0.23427 0.51010 0.26775 0.50799 0.24641 0.51175 0.30279 0.50977 0.27949 0.51493 0.29284 0.51507 0.30057 0.50833 0.28938 0.50889 0.26319 0.50862 0.26067</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.245374 -0.170591 -0.240292 -0.272044 -0.291412 -0.468537 -0.420135 -0.496805 0.133592 0.244369 -0.263539 -0.251883 -0.205710 -0.677513 0.289710 0.247946 0.235818 0.229661 0.214495 0.248999 0.257751 0.222149 0.245606 0.185464 0.210748 0.192229 0.184364 0.202294 0.227930 0.230711</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.66059412e-01 -6.18661033e-01 -3.93175694e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6763 -1.5725 -0.9994</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.7888 -79.7045 -90.7761</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.2933 -3.1497 2.9918</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6343 -1.2814 -12.3529 12.2933 -3.1497 2.9918</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.2523 57.0759 -16.2297 -14.1959 15.3402 -20.3135 -9.0369 8.8499 2.1947 -2.4300</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4529.9757 -684.7153 -531.0035 -166.5121 -111.3602 -198.8575 0.4373 -10.0584 -6.8188 -936.4920 -912.1266 -205.2637 18.8368 -10.9693 -52.5795</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-690.6805873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.046E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.471E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.1367798,-0.952674,-9.1841058,9.1397832,-2.3417433,2.2243256</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2660594 -0.618661 -0.3931757</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.69256247"
                        y3="0.18298081"
                        z3="0.20846417">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025772 0.000011239 -0.000018864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001875 0.000028886 0.000008234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020662 -0.000012053 0.000025140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011524 0.000003529 0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003786 -0.000054189 0.000040767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013291 0.000017552 -0.000020192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006102 0.000003393 -0.000006626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007430 0.000006155 0.000028347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003122 -0.000013628 -0.000007841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003316 0.000023163 -0.000025669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036939 -0.000048796 0.000005027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004541 -0.000019479 0.000004524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004513 0.000018022 -0.000013341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005481 -0.000004623 -0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009821 0.000008195 -0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004095 -0.000017453 -0.000000605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001843 -0.000006752 -0.000011064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003229 -0.000003186 -0.000000908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000449 0.000006884 -0.000007512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005429 -0.000003260 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001571 0.000006163 -0.000001850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000032 -0.000002484 0.000024112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005691 0.000003065 0.000018077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005828 0.000001582 0.000006740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005318 0.000009667 0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003986 0.000013903 -0.000000689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005210 0.000003433 0.000004012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004572 0.000017421 -0.000014666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003057 -0.000001623 -0.000012551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000165 0.000005273 -0.000015903</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06449254"
                        y3="0.95327344"
                        z3="-1.57036351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.83325335"
                        y3="0.47432408"
                        z3="1.94797232"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68873301"
                        y3="0.03295278"
                        z3="0.22425066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42769754"
                        y3="-0.90205886"
                        z3="-0.01154135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.37098938"
                        y3="-1.82678705"
                        z3="0.79389047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.60082122"
                        y3="-2.03174601"
                        z3="-0.13472514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.80171635"
                        y3="-0.65055387"
                        z3="-0.79878944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39519487"
                        y3="-0.04581119"
                        z3="-0.89767217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.52637326"
                        y3="-0.02647715"
                        z3="0.84013865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63486365"
                        y3="1.1112612"
                        z3="0.89798925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.87383665"
                        y3="1.23281948"
                        z3="0.03040544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.87106206"
                        y3="0.01116077"
                        z3="-0.6496746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.64445456"
                        y3="-1.2703812"
                        z3="-0.3419345"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.79084057"
                        y3="-1.4741064"
                        z3="-0.71413849"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.66683789"
                        y3="-1.30748336"
                        z3="1.72410592"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.88623423"
                        y3="-2.77619251"
                        z3="1.07572332"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4900196"
                        y3="-2.37107761"
                        z3="0.42247321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37722306"
                        y3="-2.79439671"
                        z3="-0.90438977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.40041804"
                        y3="0.01924677"
                        z3="-0.14787532"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.29211774"
                        y3="-0.66477837"
                        z3="-1.78684952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.13026321"
                        y3="2.08584817"
                        z3="1.02572825"/>
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                        id="a23"
                        x3="1.88378447"
                        y3="0.70056912"
                        z3="1.89180182"/>
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                        id="a24"
                        x3="3.44556995"
                        y3="2.13861772"
                        z3="0.33720516"/>
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                        id="a25"
                        x3="2.58082279"
                        y3="1.3493864"
                        z3="-1.03548472"/>
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                        id="a26"
                        x3="4.54992613"
                        y3="0.03801573"
                        z3="-1.71499386"/>
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                        id="a27"
                        x3="5.49894682"
                        y3="0.91124335"
                        z3="-0.45876766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.54313877"
                        y3="-1.34308547"
                        z3="-0.98116017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96192962"
                        y3="-1.28574362"
                        z3="0.71491798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.00983648"
                        y3="-2.15441943"
                        z3="-0.52490541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245432</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.69256"
                        y3="0.18298"
                        z3="0.20846"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.06449"
                        y3="0.95327"
                        z3="-1.57036"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.83325"
                        y3="0.47432"
                        z3="1.94797"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68873"
                        y3="0.03295"
                        z3="0.22425"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4277"
                        y3="-0.90206"
                        z3="-0.01154"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.37099"
                        y3="-1.82679"
                        z3="0.79389"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.60082"
                        y3="-2.03175"
                        z3="-0.13473"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.80172"
                        y3="-0.65055"
                        z3="-0.79879"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3952"
                        y3="-0.04581"
                        z3="-0.89767"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.52637"
                        y3="-0.02648"
                        z3="0.84014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63486"
                        y3="1.11126"
                        z3="0.89799"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.87384"
                        y3="1.23282"
                        z3="0.03041"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.87106"
                        y3="0.01116"
                        z3="-0.64968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.64446"
                        y3="-1.27038"
                        z3="-0.34193"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.79084"
                        y3="-1.47411"
                        z3="-0.71414"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.66684"
                        y3="-1.30748"
                        z3="1.72411"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.88623"
                        y3="-2.77619"
                        z3="1.07572"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.49002"
                        y3="-2.37108"
                        z3="0.42247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37722"
                        y3="-2.7944"
                        z3="-0.90439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.40042"
                        y3="0.01925"
                        z3="-0.14788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.29212"
                        y3="-0.66478"
                        z3="-1.78685"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.13026"
                        y3="2.08585"
                        z3="1.02573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.88378"
                        y3="0.70057"
                        z3="1.8918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44557"
                        y3="2.13862"
                        z3="0.33721"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.58082"
                        y3="1.34939"
                        z3="-1.03548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.54993"
                        y3="0.03802"
                        z3="-1.71499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.49895"
                        y3="0.91124"
                        z3="-0.45877"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.54314"
                        y3="-1.34309"
                        z3="-0.98116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96193"
                        y3="-1.28574"
                        z3="0.71492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.00984"
                        y3="-2.15442"
                        z3="-0.52491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C10H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/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-17114.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=000245432-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">000245432</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000277 0.000067 0.080718 0.031511</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">-9.602248e-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">892.9557978363</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="0.692562"
                                 y3="0.182981"
                                 z3="0.208464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.064493"
                                 y3="0.953273"
                                 z3="-1.570364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.833253"
                                 y3="0.474324"
                                 z3="1.947972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.688733"
                                 y3="0.032953"
                                 z3="0.224251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.427698"
                                 y3="-0.902059"
                                 z3="-0.011541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.370989"
                                 y3="-1.826787"
                                 z3="0.79389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.600821"
                                 y3="-2.031746"
                                 z3="-0.134725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.801716"
                                 y3="-0.650554"
                                 z3="-0.798789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.395195"
                                 y3="-0.045811"
                                 z3="-0.897672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.526373"
                                 y3="-0.026477"
                                 z3="0.840139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.634864"
                                 y3="1.111261"
                                 z3="0.897989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.873837"
                                 y3="1.232819"
                                 z3="0.030405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.871062"
                                 y3="0.011161"
                                 z3="-0.649675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.644455"
                                 y3="-1.270381"
                                 z3="-0.341934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.790841"
                                 y3="-1.474106"
                                 z3="-0.714138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.666838"
                                 y3="-1.307483"
                                 z3="1.724106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.886234"
                                 y3="-2.776193"
                                 z3="1.075723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.49002"
                                 y3="-2.371078"
                                 z3="0.422473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.377223"
                                 y3="-2.794397"
                                 z3="-0.90439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.400418"
                                 y3="0.019247"
                                 z3="-0.147875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.292118"
                                 y3="-0.664778"
                                 z3="-1.78685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.130263"
                                 y3="2.085848"
                                 z3="1.025728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.883784"
                                 y3="0.700569"
                                 z3="1.891802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.44557"
                                 y3="2.138618"
                                 z3="0.337205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.580823"
                                 y3="1.349386"
                                 z3="-1.035485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.549926"
                                 y3="0.038016"
                                 z3="-1.714994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.498947"
                                 y3="0.911243"
                                 z3="-0.458768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.543139"
                                 y3="-1.343085"
                                 z3="-0.98116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.96193"
                                 y3="-1.285744"
                                 z3="0.714918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.009836"
                                 y3="-2.154419"
                                 z3="-0.524905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.370301 0.000000 2.332141 3.758195 0.000000 2.999966 6.096494 4.859463 0.000000 2.391906 2.505533 2.467283 5.206507 0.000000 3.710423 3.662290 2.998608 6.364224 1.547139 0.000000 4.843132 3.651260 4.275213 7.584817 2.452311 1.554613 0.000000 4.680585 2.487073 4.197835 7.590825 2.513757 2.442771 1.545649 0.000000 3.287876 1.249018 3.287536 6.187010 1.566665 2.456388 2.445314 1.534208 0.000000 1.388772 3.022623 1.253902 4.260278 1.518022 2.577957 3.797854 3.715297 2.552030 0.000000 1.491671 4.450053 2.756765 2.415585 3.776240 4.968885 6.193334 5.961497 4.561205 2.443100 0.000000 2.427308 5.198818 4.242039 1.463322 4.802361 6.119828 7.252989 6.985533 5.500811 3.715229 1.517410 0.000000 4.269167 7.059544 6.285022 1.470416 6.396527 7.609812 8.729917 8.699263 7.270711 5.599399 3.752128 2.438004 0.000000 5.190033 8.116745 7.088608 2.417456 7.089441 8.114618 9.278887 9.477502 8.151343 6.404976 4.825603 3.752462 1.528133 0.000000 2.407824 2.871843 3.299244 4.818546 1.107460 2.212555 2.922785 3.122623 2.155844 2.140409 3.894499 4.616454 5.853829 6.449269 0.000000 3.975452 4.040714 2.566512 6.666305 2.170785 1.105670 2.202756 2.843326 2.922213 2.646500 5.003742 6.326202 8.012091 8.564315 3.080935 0.000000 4.019831 4.576294 3.526393 6.300521 2.214673 1.102628 2.226925 3.420703 3.407098 3.076631 5.248049 6.310558 7.510485 7.809513 2.469599 1.785176 0.000000 5.781710 4.572296 4.878053 8.527054 3.424062 2.219120 1.102856 2.219335 3.396755 4.624078 7.061657 8.207812 9.718766 10.222692 3.972451 2.479814 2.714877 0.000000 5.163949 4.026389 5.029144 7.693859 2.859855 2.198393 1.106353 2.188015 2.918758 4.339598 6.604828 7.494535 8.716091 9.166769 2.910109 3.102346 2.478755 1.782717 0.000000 5.108056 2.890056 4.162251 8.097718 3.115198 2.900577 2.201386 1.109399 2.141809 3.998311 6.221813 7.376946 9.285053 10.129179 3.947126 2.875730 3.953833 2.459061 3.088015 0.000000 5.435716 2.761751 5.216339 8.259863 3.378302 3.420705 2.253000 1.103160 2.184508 4.635659 6.744760 7.632444 9.258182 10.059325 3.750288 3.921915 4.294261 2.798523 2.480130 1.779286 0.000000 2.116697 4.269530 2.702395 3.376761 4.067761 5.255590 6.378431 5.927999 4.546679 2.690874 1.104880 2.181370 4.594005 5.789016 4.403527 5.140078 5.721992 7.198311 6.918062 6.019686 6.699161 0.000000 2.126155 5.257313 2.727019 2.546425 4.142106 5.069125 6.453933 6.433485 5.162161 2.728268 1.103763 2.174464 3.982238 4.797590 4.321314 4.976802 5.192966 7.226294 6.907364 6.641963 7.316995 1.799132 0.000000 3.379370 5.950181 4.865467 2.122666 5.754657 7.054457 8.201602 7.848128 6.356979 4.551583 2.156061 1.114216 2.744455 4.113101 5.666063 7.152666 7.288958 9.127881 8.510388 8.141656 8.499556 2.416091 2.631337 0.000000 2.544295 4.692756 4.617647 2.132462 4.710171 6.160773 7.103249 6.692727 5.169751 3.881447 2.165609 1.111560 2.680465 4.090236 4.409477 6.497095 6.436785 8.121842 7.258542 7.162042 7.201300 2.625852 3.078285 1.804149 0.000000 4.312767 6.679008 6.525818 2.121874 6.286293 7.594146 8.556626 8.429916 6.993550 5.683456 4.059202 2.698749 1.112993 2.189792 5.640214 8.106754 7.558573 9.596516 8.456910 9.086521 8.870221 4.837279 4.533902 3.137459 2.461461 0.000000 4.906822 7.644805 6.788229 2.124802 7.174015 8.426260 9.569324 9.437010 7.964048 6.234658 4.100236 2.689592 1.113927 2.189590 6.731756 8.738863 8.395996 10.551288 9.628953 9.944332 10.005628 4.761179 4.317287 2.521186 3.006663 1.800353 0.000000 6.162251 8.928144 8.142110 3.390299 8.041698 9.102002 10.202482 10.369613 9.032370 7.418126 5.800533 4.595903 2.177087 1.105228 7.340009 9.599136 8.794254 11.169492 10.026255 11.059464 10.886323 6.714492 5.842946 4.843065 4.790856 2.533545 2.538745 0.000000 5.493622 8.640554 7.126905 2.673414 7.435157 8.350838 9.629362 9.900685 8.601129 6.610560 4.950015 4.043270 2.175792 1.103613 6.904897 8.687610 7.996580 10.512218 9.597811 10.479774 10.573076 5.899936 4.686339 4.266262 4.630303 3.106536 2.533504 1.793815 0.000000 4.963882 7.797234 6.867831 2.662920 6.578282 7.504874 8.620366 8.943158 7.708415 6.086139 4.907110 4.042801 2.173606 1.103514 5.843500 8.044046 7.106644 9.549436 8.419996 9.665395 9.504624 5.952765 4.874795 4.649766 4.293885 2.536651 3.105139 1.793725 1.788362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16O4</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="-0.436729"
                                 y3="-0.362251"
                                 z3="0.126875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.243859"
                                 y3="-1.202238"
                                 z3="-1.735329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.031359"
                                 y3="-1.015739"
                                 z3="1.817008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.400819"
                                 y3="0.098719"
                                 z3="0.165293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.787554"
                                 y3="0.512445"
                                 z3="0.033666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.813521"
                                 y3="1.231293"
                                 z3="0.941569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.068024"
                                 y3="1.414233"
                                 z3="0.041805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.130688"
                                 y3="0.107781"
                                 z3="-0.781777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.669833"
                                 y3="-0.329943"
                                 z3="-0.949394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.790504"
                                 y3="-0.358097"
                                 z3="0.776928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.478279"
                                 y3="-1.261363"
                                 z3="0.702942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.713699"
                                 y3="-1.148742"
                                 z3="-0.170891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.564863"
                                 y3="0.347687"
                                 z3="-0.697922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.203409"
                                 y3="1.657978"
                                 z3="-0.239025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.221602"
                                 y3="1.227211"
                                 z3="-0.595043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.043397"
                                 y3="0.577527"
                                 z3="1.80311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.427593"
                                 y3="2.186371"
                                 z3="1.334857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.981722"
                                 y3="1.590061"
                                 z3="0.633861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.933686"
                                 y3="2.281725"
                                 z3="-0.631565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.649042"
                                 y3="-0.693395"
                                 z3="-0.215921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.630567"
                                 y3="0.187073"
                                 z3="-1.761978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.079683"
                                 y3="-2.291786"
                                 z3="0.713312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.693677"
                                 y3="-0.947126"
                                 z3="1.738873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.380235"
                                 y3="-2.019352"
                                 z3="0.027212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.422939"
                                 y3="-1.168667"
                                 z3="-1.243564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.236768"
                                 y3="0.413324"
                                 z3="-1.759431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.285387"
                                 y3="-0.497686"
                                 z3="-0.614123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.082599"
                                 y3="1.899693"
                                 z3="-0.863626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.528971"
                                 y3="1.581609"
                                 z3="0.812706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.47795"
                                 y3="2.485864"
                                 z3="-0.31686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3702858 0.2487912 0.2453093</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= 6786 NPrTT= 34272 LenC2= 5986 LenP2D= 19572.</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= 172 RedAO= T EigKep= 2.67D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30.</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">-690.351133451249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.449287612623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098154161373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.531120457634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081832845011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.961225874195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.569894583439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.635028512855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673802638661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.668298172500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033269659645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680163104577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011864932077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680605882155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000442777578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680613061695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007179540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680617104110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004042415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574091841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043012270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574297843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574241136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574310683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574314909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574315037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574315098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.680574315105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-690.680574315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.874378966518e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.401050749912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.129976481109e+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=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   939524096 MDV=   828729502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729502 LenY=   828699477</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=  14878 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523620 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=113282519.</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= 14878 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.31D+02 3.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 5.04D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 1.04D-01 3.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 4.03D-05 6.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 3.15D-09 6.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 4.23D-13 6.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.59D-16 1.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 93 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 119.90 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">149.085 4.084 106.364 1.197 2.092 104.258</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">198.830 4.836 176.130 13.774 1.664 193.193</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">PT1223.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 13:28:05 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80625 -18.76853 -18.76025 -18.75991 -10.02933 -10.00189 -9.95609 -9.94985 -9.94313 -9.92865 -9.91405 -9.91048 -9.90797 -9.88553 -1.00886 -0.96607 -0.93506 -0.92614 -0.77636 -0.71797 -0.68722 -0.66274 -0.63257 -0.58091 -0.54761 -0.53787 -0.52088 -0.48731 -0.46591 -0.45314 -0.42596 -0.42059 -0.41839 -0.41204 -0.39966 -0.38642 -0.38240 -0.37550 -0.36593 -0.35256 -0.34122 -0.33737 -0.33098 -0.32234 -0.31523 -0.31117 -0.30767 -0.29929 -0.29851 -0.26757 -0.25696 -0.22916 -0.20885 -0.20391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.07622 -0.04645 0.05037 0.06274 0.07603 0.08451 0.09503 0.09794 0.10158 0.10807 0.11765 0.12998 0.14391 0.14868 0.14986 0.15991 0.16212 0.16468 0.16892 0.17651 0.18380 0.18620 0.18893 0.19038 0.19796 0.20079 0.20251 0.21034 0.22525 0.23745 0.24843 0.26046 0.26575 0.27247 0.27828 0.28416 0.29146 0.29424 0.30055 0.31616 0.32538 0.33090 0.35046 0.35233 0.36195 0.36718 0.39390 0.39594 0.40556 0.40808 0.41983 0.43830 0.46051 0.47164 0.47786 0.49256 0.49938 0.51392 0.52172 0.53650 0.55752 0.56557 0.61911 0.70562 0.71435 0.74216 0.76656 0.78843 0.82384 0.83605 0.84275 0.85792 0.86676 0.88090 0.89606 0.91408 0.91867 0.93821 0.94896 0.96120 0.97389 0.98992 0.99755 1.01854 1.04263 1.06078 1.08262 1.08411 1.09581 1.10175 1.12046 1.14020 1.16126 1.20181 1.21504 1.22177 1.30530 1.32549 1.33843 1.43766 1.62609 1.71469 1.74873 1.76089 22.36692 22.47131 22.49655 22.51893 22.53417 22.58764 22.61853 22.63075 22.64346 22.66213 41.50560 41.52886 41.53016 41.55963</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.245385 -0.170571 -0.240267 -0.272081 -0.291190 -0.468645 -0.420158 -0.496786 0.133535 0.244199 -0.263269 -0.251877 -0.205713 -0.677633 0.289663 0.247954 0.235838 0.229662 0.214498 0.248996 0.257753 0.222093 0.245544 0.185459 0.210739 0.192240 0.184401 0.202311 0.227952 0.230738</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.245385 -0.170571 -0.240267 -0.272081 -0.001527 0.015147 0.024002 0.009964 0.133535 0.244199 0.204368 0.144322 0.170928 -0.016632</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">-1.95681951e-01 6.85482317e-01 -3.16524697e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49084824e+02 4.08447448e+00 1.06364408e+02 1.19662314e+00 2.09156713e+00 1.04257626e+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">-13.5095 -11.4906 -1.2395 0.0003 0.0005 0.0009 16.8334 28.8359 41.0115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">9.9917 28.6938 40.8758 50.8002 58.7160 97.0318 110.2900 145.4192 173.9080 202.8024 221.1411 235.0730 261.0519 278.2941 358.2118 410.8987 433.4825 472.8172 486.4682 555.4512 592.1867 638.8583 722.2038 755.6986 789.8468 810.5152 819.0597 828.7750 898.0670 907.2789 922.8598 933.0204 985.8909 1011.0868 1022.3348 1036.6924 1073.0199 1074.8569 1101.6037 1102.3316 1126.4201 1129.5763 1140.9900 1150.4935 1167.0566 1197.0794 1200.7448 1243.2094 1250.1014 1253.7105 1270.7932 1286.8813 1309.2959 1322.2941 1339.8496 1363.5745 1390.8260 1411.7885 1426.5243 1450.1169 1458.8479 1460.9384 1477.4548 1479.7069 1484.5891 1493.5146 1626.5212 1665.3687 2914.0966 2925.4337 2963.8806 2981.8956 2988.4422 2995.0516 3005.2031 3010.0422 3015.3829 3022.9058 3072.9883 3078.8810 3090.5617 3091.8642 3093.0179 3101.8336</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.7841 3.7050 5.2144 2.4776 2.3397 4.8010 4.5739 3.4233 3.6162 2.3562 3.1488 1.2561 2.7818 3.3017 3.7909 2.8027 3.7940 3.4419 3.2086 3.5266 2.5838 4.8297 4.4568 3.4404 2.5018 2.1156 1.3812 2.0292 1.7458 2.1981 2.4262 2.4368 1.8917 2.2371 1.9654 2.5481 1.9015 3.2289 3.2367 2.5377 3.0079 2.6646 1.5448 1.6281 1.6336 1.4150 1.1325 1.3342 1.1151 1.1364 1.3643 1.5183 1.3583 1.5469 1.2553 1.4359 1.2457 1.5353 1.0803 1.0817 1.0409 1.0853 1.0805 1.0484 1.0942 1.0790 9.9065 12.5222 1.0561 1.0585 1.1059 1.1002 1.0659 1.0358 1.0645 1.0800 1.0645 1.0593 1.0957 1.0996 1.1043 1.1067 1.0991 1.1010</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0003 0.0018 0.0051 0.0038 0.0048 0.0266 0.0328 0.0427 0.0644 0.0571 0.0907 0.0409 0.1117 0.1507 0.2866 0.2788 0.4200 0.4533 0.4474 0.6411 0.5339 1.1614 1.3696 1.1576 0.9196 0.8188 0.5459 0.8212 0.8296 1.0660 1.2175 1.2499 1.0833 1.3475 1.2103 1.6135 1.2899 2.1979 2.3142 1.8168 2.2486 2.0031 1.1849 1.2697 1.3109 1.1947 0.9621 1.2150 1.0267 1.0524 1.2981 1.4815 1.3719 1.5935 1.3277 1.5730 1.4198 1.8029 1.2953 1.3401 1.3052 1.3648 1.3897 1.3525 1.4209 1.4181 15.4415 20.4621 5.2838 5.3374 5.7239 5.7635 5.6084 5.4742 5.6640 5.7650 5.7025 5.7033 6.0964 6.1412 6.2144 6.2333 6.1954 6.2410</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">1.3671 1.3001 2.7723 7.1430 0.2936 2.8470 6.2634 1.0856 1.0894 4.5774 3.9474 1.9100 3.1194 8.1354 0.4511 2.8257 3.4840 15.1800 2.0291 7.6610 2.3628 10.6017 1.9237 1.4555 5.0840 9.8632 0.2526 27.4874 1.7913 1.2010 9.8776 76.9659 10.2640 23.4936 1.8475 26.6441 5.7087 181.0777 232.8707 32.1074 40.0360 12.1024 9.8946 33.3637 94.3761 21.1767 2.3032 72.6000 5.7226 2.9261 2.4031 102.4875 10.7737 36.1372 22.8240 9.0831 24.2106 2.4450 22.4238 13.6891 11.4647 15.4270 14.3829 3.2433 6.5920 5.7360 234.1100 125.3827 40.5969 105.8972 69.4683 32.4141 8.3068 22.9669 37.8628 0.0232 18.2914 26.4357 16.7794 20.6153 27.8722 18.6807 36.9614 37.6218</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 -0.08 -0.14 0.21 -0.16 0.09 -0.06 0.05 -0.04 0.00 0.01 0.03 -0.02 -0.03 -0.09 -0.13 0.10 -0.08 -0.07 0.09 0.01 0.07 0.02 0.13 0.10 -0.07 0.05 -0.03 -0.02 -0.09 -0.01 -0.06 -0.12 -0.05 0.01 -0.06 -0.04 0.07 0.10 0.01 0.06 0.19 -0.01 -0.11 -0.20 -0.16 0.19 0.00 -0.21 0.12 -0.19 -0.12 0.19 0.06 -0.06 0.02 -0.08 0.06 0.10 0.25 0.14 -0.05 0.16 -0.04 -0.08 -0.17 0.05 -0.09 -0.10 -0.06 0.02 -0.06 -0.10 0.04 -0.07 -0.10 0.10 0.09 -0.05 0.08 0.11 -0.02 0.10 0.25 0.07 0.03 0.21 0.02 0.05 0.18 -0.03 -0.09 0.04 0.03 -0.02 0.00 0.03 -0.11 -0.01 0.04 -0.01 0.04 -0.06 -0.04 0.01 -0.08 0.00 0.00 -0.12 0.12 -0.03 -0.05 0.15 -0.06 -0.02 0.02 -0.02 -0.01 -0.09 0.01 -0.02 -0.08 0.08 -0.04 -0.07 0.10 0.09 0.06 -0.02 0.22 0.15 -0.13 -0.09 -0.06 0.02 -0.01 -0.01 -0.02 -0.14 -0.04 0.04 -0.12 0.18 -0.05 -0.21 0.13 0.00 0.04 0.18 -0.11 -0.10 0.21 -0.08 -0.04 -0.08 0.08 0.00 -0.06 0.08 -0.08 -0.02 0.16 -0.06 -0.14 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                        y3="-1.474106"
                        z3="-0.714138"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.666838"
                        y3="-1.307483"
                        z3="1.724106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.886234"
                        y3="-2.776193"
                        z3="1.075723"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.49002"
                        y3="-2.371078"
                        z3="0.422473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.377223"
                        y3="-2.794397"
                        z3="-0.90439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.400418"
                        y3="0.019247"
                        z3="-0.147875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.292118"
                        y3="-0.664778"
                        z3="-1.78685"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.130263"
                        y3="2.085848"
                        z3="1.025728"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.883784"
                        y3="0.700569"
                        z3="1.891802"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44557"
                        y3="2.138618"
                        z3="0.337205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.580823"
                        y3="1.349386"
                        z3="-1.035485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.549926"
                        y3="0.038016"
                        z3="-1.714994"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.498947"
                        y3="0.911243"
                        z3="-0.458768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.543139"
                        y3="-1.343085"
                        z3="-0.98116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96193"
                        y3="-1.285744"
                        z3="0.714918"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.009836"
                        y3="-2.154419"
                        z3="-0.524905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16O4/c1-2-13-6-7-14-10(12)8-4-3-5-9(8)11/h8H,2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,7,6,8,12,11,5,9,10,2,3,4,1/CRV:9.3,10.3,11.1,12.1/rA:30OO1O1OCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s4s11;s4;s13;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
