<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092749</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.3071"
                        y3="1.1182"
                        z3="1.5682"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4392"
                        y3="1.9544"
                        z3="-0.2001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.0966"
                        y3="1.9637"
                        z3="-0.2510"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.2983"
                        y3="-0.6101"
                        z3="-0.8409"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0160"
                        y3="-0.4489"
                        z3="-0.1391"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8676"
                        y3="-0.7558"
                        z3="-1.1306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5309"
                        y3="-0.6016"
                        z3="-0.5755"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0382"
                        y3="-1.4375"
                        z3="1.0372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9597"
                        y3="0.9891"
                        z3="0.3841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1667"
                        y3="0.6242"
                        z3="-0.6737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1463"
                        y3="-1.6906"
                        z3="0.0178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4569"
                        y3="0.7656"
                        z3="-0.1628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4366"
                        y3="-1.5494"
                        z3="0.5283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0920"
                        y3="-0.3213"
                        z3="0.4382"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9764"
                        y3="-1.7751"
                        z3="-1.5285"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9577"
                        y3="-0.0993"
                        z3="-2.0087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8848"
                        y3="-1.2418"
                        z3="1.7076"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1362"
                        y3="-1.3760"
                        z3="1.6547"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1253"
                        y3="-2.4731"
                        z3="0.6872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0723"
                        y3="-0.4899"
                        z3="-0.1881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3793"
                        y3="-1.5604"
                        z3="-1.2016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6770"
                        y3="1.4732"
                        z3="-1.1429"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6468"
                        y3="-2.6523"
                        z3="0.0900"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9313"
                        y3="-2.3959"
                        z3="0.9955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.0972"
                        y3="-0.2245"
                        z3="0.8398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2799"
                        y3="2.0508"
                        z3="1.8708"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9779"
                        y3="1.8809"
                        z3="0.1523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8778.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=000092749.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092749</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 14 12 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 26 9 12 27 5 20 21 6 8 9 7 15 16 10 11 17 18 19 12 22 13 23 14 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3582 0.9808 1.226 1.361 0.9727 1.4706 1.0196 1.0197 1.5479 1.5367 1.5313 1.5125 1.0996 1.1001 1.3844 1.3844 1.0975 1.0948 1.0966 1.3949 1.0866 1.3948 1.0861 1.395 1.395 1.0861 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 12 5 5 20 4 4 4 6 6 8 5 5 5 7 7 15 6 6 10 5 5 5 17 17 18 1 1 2 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 27 20 21 21 6 8 9 8 9 9 7 15 16 15 16 16 10 11 11 17 18 19 18 19 19 2 5 5 12 22 22 13 23 23 10 14 14 14 24 24 13 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.8805 108.907 110.0861 109.8905 106.0238 108.6316 106.3898 107.3403 111.93 112.1956 110.0675 115.5105 110.0085 109.4024 108.5899 107.9289 104.8476 119.2675 119.2153 121.5171 111.3469 112.5622 111.3686 106.319 107.5832 107.3672 121.9063 113.8797 124.2097 119.248 121.0294 119.7224 119.238 121.3706 119.391 120.016 119.9878 119.9961 120.0083 119.9943 119.9974 119.9924 120.7249 119.2827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">26 26 27 27 20 20 20 21 21 21 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 8 8 5 5 15 15 16 16 6 6 11 11 6 6 10 10 7 7 22 22 7 7 23 23 3 3 10 10 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">2 5 10 14 6 8 9 6 8 9 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 10 11 10 11 10 11 12 22 12 22 13 23 13 23 3 14 3 14 14 24 14 24 13 25 13 25 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.1006 179.3724 179.9996 -0.027 175.2503 54.5873 -63.2217 58.8357 -61.8273 -179.6363 178.5054 -58.149 56.5202 -64.3174 59.0281 173.6974 59.9988 -176.6556 -61.9864 -58.6954 -177.9749 61.384 -177.2116 63.509 -57.1321 57.2933 -61.9862 177.3728 146.1351 -34.6125 -94.5984 84.654 30.7454 -150.0022 -90.0043 90.0748 145.9057 -34.0152 32.766 -147.155 -179.9386 -0.0498 -0.0196 179.8693 179.9177 0.168 -0.0014 -179.7511 179.9975 0.0241 0.1071 -179.8662 0.0179 -179.9467 179.7726 -0.192 -179.9813 0.0004 -0.0079 179.9737 -0.0132 -179.9952 179.9514 -0.0306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5722 LenP2D= 19756.</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= 166 RedAO= T EigKep= 6.92D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 37 out of a maximum of 145</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="75">0.00089 0.00262 0.00374 0.00412 0.00614 0.01688 0.01907 0.02139 0.02156 0.02157 0.02167 0.02172 0.02189 0.02215 0.02256 0.02270 0.02319 0.03991 0.04463 0.04998 0.05453 0.05523 0.05595 0.06066 0.07812 0.09334 0.12322 0.13171 0.15001 0.15469 0.15853 0.15972 0.15998 0.16016 0.16049 0.16063 0.16409 0.16514 0.17751 0.18224 0.21414 0.22128 0.22910 0.23751 0.24234 0.24741 0.25488 0.26165 0.27323 0.30049 0.32389 0.33250 0.33813 0.34030 0.34245 0.34542 0.34948 0.35183 0.35264 0.35295 0.35995 0.36988 0.42280 0.42776 0.43259 0.44450 0.45203 0.46536 0.47262 0.47946 0.50190 0.52695 0.52724 0.60159 0.87238</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.97811150D-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">0.00206911 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000119 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">2.63933 1.88449 2.37238 2.66098 1.86963 2.80331 1.94182 1.94008 2.96943 2.90710 2.93132 2.87455 2.08735 2.09154 2.67532 2.68569 2.08762 2.07970 2.08589 2.66890 2.06971 2.66721 2.07094 2.67463 2.66951 2.07038 2.07482 1.90121 1.93252 1.97239 1.97894 1.95393 1.86607 1.89939 1.89775 1.95482 1.87100 1.97121 2.01474 1.83928 1.86860 1.93527 1.91905 1.88058 2.10243 2.10440 2.07636 1.93837 1.94114 1.89783 1.87952 1.89708 1.90931 2.11973 1.99894 2.16417 2.09782 2.11265 2.07268 2.10259 2.08634 2.09421 2.03509 2.13799 2.11009 2.10490 2.09422 2.08405 2.07455 2.10590 2.10271 -0.03398 3.13467 -3.12149 0.01397 -1.09931 3.06922 0.91546 2.93650 0.82185 -1.33191 3.13081 -1.01087 0.98807 -1.07325 1.06826 3.06720 1.09821 -3.04346 -1.04452 -1.06945 3.12075 1.01723 -3.12883 1.06137 -1.04214 1.03976 -1.05322 3.12645 2.16421 -0.94954 -2.10740 1.06203 0.05406 -3.05969 -1.49806 1.64737 2.69553 -0.44223 0.61764 -2.52011 3.13362 -0.01730 -0.01175 3.12052 -3.13812 0.01324 0.00726 -3.12457 -3.13908 0.00854 0.01162 -3.12395 0.00060 -3.13513 3.13239 -0.00334 -3.13578 -0.00189 -0.00058 3.13331 -0.00397 -3.13787 3.13180 -0.00211</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">0.00007 0.00000 -0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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="135">0.00013 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00004 0.00008 -0.00015 0.00000 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00018 0.00021 -0.00004 -0.00014 0.00001 -0.00005 0.00012 0.00003 0.00002 -0.00004 0.00014 -0.00001 0.00002 -0.00008 -0.00002 -0.00012 0.00007 0.00005 0.00000 0.00010 -0.00008 0.00000 -0.00011 0.00009 -0.00002 -0.00017 0.00017 -0.00005 -0.00003 0.00008 -0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00031 0.00049 -0.00009 -0.00008 0.00104 0.00097 0.00098 0.00074 0.00067 0.00068 0.00012 0.00023 0.00027 0.00012 0.00023 0.00026 0.00024 0.00035 0.00039 0.00020 0.00013 0.00001 0.00029 0.00023 0.00010 0.00015 0.00009 -0.00004 -0.00228 -0.00209 -0.00247 -0.00228 -0.00228 -0.00209 -0.00110 -0.00095 -0.00127 -0.00112 -0.00121 -0.00106 0.00021 0.00045 0.00007 0.00030 -0.00012 -0.00005 0.00003 0.00010 -0.00011 -0.00012 -0.00033 -0.00034 -0.00007 -0.00006 -0.00014 -0.00013 0.00006 0.00002 0.00007 0.00003 0.00003 0.00007 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">0.00012 0.00000 -0.00008 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00018 0.00017 -0.00001 -0.00006 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00007 -0.00003 0.00003 -0.00004 -0.00004 -0.00007 0.00010 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00027 -0.00010 -0.00002 -0.00003 -0.00054 -0.00055 -0.00053 -0.00062 -0.00062 -0.00060 -0.00066 -0.00063 -0.00061 -0.00073 -0.00069 -0.00068 -0.00066 -0.00063 -0.00061 -0.00001 0.00005 0.00005 0.00002 0.00008 0.00008 -0.00005 0.00002 0.00001 0.00003 0.00021 0.00003 0.00021 0.00010 0.00028 -0.00103 -0.00128 -0.00102 -0.00127 -0.00108 -0.00133 -0.00013 -0.00008 0.00012 0.00016 0.00012 0.00009 -0.00013 -0.00015 -0.00004 -0.00003 -0.00008 -0.00008 0.00005 0.00000 0.00008 0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00009 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">0.00025 -0.00001 -0.00010 0.00006 0.00001 0.00005 0.00001 0.00003 -0.00017 0.00001 0.00002 0.00008 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 0.00005 0.00000 0.00004 0.00002 0.00001 0.00002 -0.00006 -0.00003 0.00017 0.00003 0.00014 -0.00015 -0.00005 -0.00006 0.00016 0.00005 0.00004 -0.00002 0.00010 -0.00005 0.00006 -0.00011 0.00002 -0.00015 0.00009 0.00006 -0.00005 0.00010 0.00000 -0.00003 -0.00008 0.00005 -0.00005 -0.00024 0.00028 -0.00004 -0.00006 0.00010 -0.00002 0.00005 -0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00004 0.00039 -0.00011 -0.00010 0.00050 0.00043 0.00045 0.00013 0.00006 0.00007 -0.00054 -0.00040 -0.00035 -0.00061 -0.00047 -0.00041 -0.00042 -0.00028 -0.00023 0.00018 0.00018 0.00005 0.00031 0.00031 0.00018 0.00010 0.00010 -0.00003 -0.00225 -0.00188 -0.00244 -0.00206 -0.00218 -0.00180 -0.00213 -0.00223 -0.00229 -0.00239 -0.00229 -0.00239 0.00008 0.00036 0.00018 0.00046 0.00000 0.00004 -0.00010 -0.00006 -0.00014 -0.00015 -0.00041 -0.00042 -0.00002 -0.00006 -0.00007 -0.00010 0.00002 0.00004 0.00002 0.00004 0.00007 0.00004 0.00010 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">2.63958 1.88447 2.37228 2.66104 1.86964 2.80336 1.94183 1.94011 2.96927 2.90712 2.93134 2.87464 2.08737 2.09154 2.67536 2.68568 2.08763 2.07971 2.08591 2.66891 2.06970 2.66726 2.07094 2.67467 2.66953 2.07038 2.07484 1.90115 1.93248 1.97257 1.97897 1.95406 1.86591 1.89934 1.89769 1.95498 1.87105 1.97125 2.01472 1.83937 1.86855 1.93533 1.91893 1.88061 2.10228 2.10448 2.07641 1.93832 1.94124 1.89783 1.87949 1.89700 1.90936 2.11968 1.99870 2.16445 2.09779 2.11259 2.07278 2.10257 2.08639 2.09418 2.03514 2.13794 2.11009 2.10488 2.09423 2.08406 2.07458 2.10592 2.10266 -0.03394 3.13507 -3.12159 0.01387 -1.09881 3.06965 0.91590 2.93663 0.82191 -1.33184 3.13027 -1.01127 0.98773 -1.07386 1.06779 3.06679 1.09779 -3.04374 -1.04475 -1.06927 3.12093 1.01729 -3.12852 1.06168 -1.04197 1.03987 -1.05312 3.12642 2.16196 -0.95142 -2.10984 1.05997 0.05188 -3.06149 -1.50019 1.64515 2.69324 -0.44461 0.61535 -2.52250 3.13370 -0.01693 -0.01157 3.12098 -3.13812 0.01328 0.00716 -3.12463 -3.13923 0.00839 0.01121 -3.12436 0.00058 -3.13519 3.13232 -0.00344 -3.13577 -0.00186 -0.00056 3.13335 -0.00390 -3.13783 3.13190 -0.00203</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">0.000069 0.000013 0.007183 0.002069</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.009303e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 26 9 12 27 5 20 21 6 8 9 7 15 16 10 11 17 18 19 12 22 13 23 14 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3967 0.9972 1.2554 1.4081 0.9894 1.4834 1.0276 1.0266 1.5714 1.5384 1.5512 1.5211 1.1046 1.1068 1.4157 1.4212 1.1047 1.1005 1.1038 1.4123 1.0952 1.4114 1.0959 1.4154 1.4126 1.0956 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 12 5 5 20 4 4 4 6 6 8 5 5 5 7 7 15 6 6 10 5 5 5 17 17 18 1 1 2 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">26 27 20 21 21 6 8 9 8 9 9 7 15 16 15 16 16 10 11 11 17 18 19 18 19 19 2 5 5 12 22 22 13 23 23 10 14 14 14 24 24 13 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">108.9311 110.7251 113.0098 113.3849 111.9517 106.9177 108.8272 108.733 112.0028 107.2005 112.9423 115.436 105.3827 107.0629 110.8827 109.9534 107.7495 120.4602 120.573 118.9665 111.0602 111.2191 108.7379 107.6887 108.6945 109.3951 121.4516 114.5308 123.9979 120.1965 121.0458 118.7556 120.4698 119.5386 119.9892 116.6019 122.4977 120.8994 120.6018 119.9902 119.4072 118.8629 120.6593 120.4763</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">26 26 27 27 20 20 20 21 21 21 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 8 8 5 5 15 15 16 16 6 6 11 11 6 6 10 10 7 7 22 22 7 7 23 23 3 3 10 10 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 5 10 14 6 8 9 6 8 9 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 10 11 10 11 10 11 12 22 12 22 13 23 13 23 3 14 3 14 14 24 14 24 13 25 13 25 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-1.947 179.6035 -178.8481 0.8006 -62.9859 175.8533 52.4519 168.2493 47.0885 -76.3129 179.3821 -57.9185 56.6125 -61.4929 61.2065 175.7375 62.923 -174.3775 -59.8465 -61.2752 178.8055 58.2832 -179.2689 60.8118 -59.7105 59.574 -60.3452 179.1325 124.0001 -54.4045 -120.7453 60.8501 3.0973 -175.3073 -85.8326 94.3876 154.4422 -25.3377 35.388 -144.3918 179.5432 -0.991 -0.6734 178.7923 -179.8008 0.7584 0.4161 -179.0247 -179.8563 0.4891 0.6658 -178.9889 0.0344 -179.6299 179.4728 -0.1915 -179.6672 -0.1084 -0.0333 179.5255 -0.2274 -179.787 179.4389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.3071"
                                 y3="1.1182"
                                 z3="1.5682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4392"
                                 y3="1.9544"
                                 z3="-0.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.0966"
                                 y3="1.9637"
                                 z3="-0.2510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.2983"
                                 y3="-0.6101"
                                 z3="-0.8409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0160"
                                 y3="-0.4489"
                                 z3="-0.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8676"
                                 y3="-0.7558"
                                 z3="-1.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5309"
                                 y3="-0.6016"
                                 z3="-0.5755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0382"
                                 y3="-1.4375"
                                 z3="1.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9597"
                                 y3="0.9891"
                                 z3="0.3841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1667"
                                 y3="0.6242"
                                 z3="-0.6737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1463"
                                 y3="-1.6906"
                                 z3="0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4569"
                                 y3="0.7656"
                                 z3="-0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4366"
                                 y3="-1.5494"
                                 z3="0.5283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0920"
                                 y3="-0.3213"
                                 z3="0.4382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.9764"
                                 y3="-1.7751"
                                 z3="-1.5285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.9577"
                                 y3="-0.0993"
                                 z3="-2.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.8848"
                                 y3="-1.2418"
                                 z3="1.7076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.1362"
                                 y3="-1.3760"
                                 z3="1.6547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.1253"
                                 y3="-2.4731"
                                 z3="0.6872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0723"
                                 y3="-0.4899"
                                 z3="-0.1881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3793"
                                 y3="-1.5604"
                                 z3="-1.2016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6770"
                                 y3="1.4732"
                                 z3="-1.1429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6468"
                                 y3="-2.6523"
                                 z3="0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9313"
                                 y3="-2.3959"
                                 z3="0.9955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.0972"
                                 y3="-0.2245"
                                 z3="0.8398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2799"
                                 y3="2.0508"
                                 z3="1.8708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9779"
                                 y3="1.8809"
                                 z3="0.1523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.260037 0.000000 4.839105 5.536042 0.000000 3.571507 2.779449 6.918611 0.000000 2.423472 2.441039 5.654365 1.470647 0.000000 3.314899 3.268171 4.887152 2.452235 1.547928 0.000000 3.306268 3.936439 3.642648 3.838396 2.588525 1.512520 0.000000 2.710733 3.632726 6.292360 2.408257 1.536719 2.556243 3.146396 0.000000 1.358178 1.225975 5.188388 2.418660 1.531258 2.555714 3.107128 2.514178 0.000000 3.374883 3.872498 2.386933 4.635480 3.401018 2.500307 1.384366 4.177220 3.320613 0.000000 4.038845 5.117550 4.150883 4.653957 3.400967 2.499693 1.384429 3.353249 4.118520 2.415965 0.000000 4.157930 5.038495 1.361043 5.956064 4.634912 3.782009 2.397714 5.147774 4.455941 1.394858 2.789840 0.000000 4.713043 6.048190 3.658522 5.970433 4.634886 3.781466 2.397580 4.505035 5.078605 2.789621 1.394784 2.416041 0.000000 4.764571 6.015015 2.386680 6.523453 5.142103 4.281163 2.768644 5.284284 5.219171 2.416003 2.416085 1.394957 1.394954 0.000000 4.250894 4.220616 5.674501 2.687236 2.184035 1.099606 2.134775 2.797179 3.502245 3.328694 2.627554 4.484177 3.991232 4.746928 0.000000 3.794549 3.111842 4.876764 2.665161 2.176608 1.100077 2.126569 3.497966 2.813203 2.611274 3.326523 3.976794 4.478887 4.736737 1.743344 0.000000 2.842212 3.748810 7.063178 2.657984 2.189476 3.515775 4.158053 1.097482 2.753975 5.056402 4.393929 6.005149 5.459182 6.179064 3.794568 4.339344 0.000000 2.501544 4.028605 5.718556 3.389587 2.202562 2.866128 2.890106 1.094848 2.808251 3.837394 2.826344 4.560715 3.750166 4.524372 3.212099 3.883597 1.754540 0.000000 3.787222 4.526432 6.916188 2.679886 2.189087 2.799165 3.486018 1.096610 3.479385 4.720443 3.429835 5.675230 4.657188 5.649112 2.591621 3.777048 1.770355 1.765787 0.000000 3.649234 2.939687 7.577416 1.019643 2.057292 3.350987 4.620823 2.556730 2.641578 5.378117 5.358905 6.648863 6.633366 7.193599 3.610126 3.628758 2.359913 3.577956 2.913768 0.000000 4.375009 3.773673 7.433721 1.019674 2.054976 2.638382 4.074428 2.612638 3.321093 5.071220 4.688810 6.367936 6.067732 6.789848 2.434520 2.941151 2.968077 3.636475 2.443993 1.628926 0.000000 3.378275 3.291068 2.624984 4.498261 3.457504 2.711896 2.155941 4.538427 3.085169 1.086626 3.402513 2.151590 3.876237 3.398872 3.665225 2.427882 5.308766 4.385453 5.174499 5.226974 5.065545 0.000000 4.496607 5.552408 5.236913 4.538829 3.463807 2.716613 2.159096 3.095505 4.487776 3.404260 1.086085 3.875875 2.147529 3.396146 2.454343 3.673795 4.132595 2.693755 2.841355 5.198386 4.366916 4.305892 0.000000 5.535424 7.014046 4.537312 6.735678 5.436350 4.652082 3.383707 5.061245 5.979458 3.875699 2.153966 3.400264 1.086078 2.154152 4.693196 5.424381 5.972106 4.244914 5.066578 7.354193 6.734165 4.962314 2.470751 0.000000 5.616037 6.968036 2.641830 7.593870 6.195144 5.367867 3.855357 6.257273 6.194072 3.405702 3.396019 2.162427 2.147087 1.086775 5.809873 5.803589 7.108889 5.420193 6.618081 8.238188 7.864477 4.302447 4.285052 2.469523 0.000000 0.980841 2.375268 4.864501 4.302051 3.290903 4.129818 4.037153 3.665808 1.949259 3.807298 4.828885 4.444203 5.345664 5.176168 5.126877 4.447163 3.666545 3.436613 4.751977 4.300200 5.185353 3.639432 5.385404 6.186558 5.929010 0.000000 5.524284 6.427189 0.972726 7.754651 6.437369 5.663646 4.309792 6.927358 6.008671 3.188168 4.559787 1.912230 3.779410 2.390866 6.382516 5.740319 7.698498 6.246489 7.516148 8.398945 8.234317 3.569272 5.625834 4.483010 2.218017 5.534128 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1791734 0.4675362 0.3962443</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dictRef="g:totaloccup"
                             rows="166">1.13228 0.85943 0.94962 0.87565 1.22803 1.13405 1.11687 0.45887 0.32549 0.31863 1.13249 0.85917 0.97684 0.83769 1.05004 1.15486 1.18842 0.34387 0.26827 0.38064 1.13223 0.85949 0.94716 0.88151 1.06731 1.14001 1.27850 0.25564 0.36929 0.48352 1.15939 0.83092 0.84265 0.81498 0.90301 1.06504 1.09596 0.14832 0.29218 0.36102 1.17437 0.81399 0.73993 0.46898 0.82917 0.86092 0.87362 -0.02650 0.06460 0.01570 1.17423 0.81407 0.72268 0.70342 0.86241 0.93993 0.89043 0.07649 0.27335 0.17165 1.17435 0.81393 0.75829 0.34293 0.89077 0.92191 0.79836 -0.10116 -0.25619 0.09646 1.17423 0.81422 0.72611 0.69380 0.93786 0.88921 0.89665 0.27869 0.16915 0.16448 1.17459 0.81382 0.80947 0.21877 0.74262 0.93438 0.78320 0.16710 0.13614 0.11556 1.17426 0.81399 0.74608 0.54918 0.89732 0.93599 0.83619 0.13226 0.22001 0.24493 1.17430 0.81403 0.74830 0.53396 0.90729 0.92765 0.82024 0.10072 0.19941 0.21207 1.17439 0.81395 0.77912 0.26438 0.91727 0.80533 0.84340 -0.04752 -0.00836 0.13260 1.17439 0.81408 0.75652 0.50080 0.90783 0.91984 0.79415 0.04787 0.07933 0.22088 1.17427 0.81411 0.74385 0.53782 0.91118 0.91162 0.84024 0.18383 0.09514 0.23892 0.51516 0.27253 0.51193 0.23007 0.51414 0.26805 0.51327 0.22049 0.51438 0.28340 0.50999 0.23426 0.50999 0.23591 0.51505 0.20859 0.52101 0.23641 0.52094 0.25049 0.51885 0.26081 0.47709 0.14004 0.49362 0.15167</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9693 -2.8326 2.8362</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4660</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.4275 -80.6072 -84.3717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.9708 -1.4929 7.0911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3746 -1.8051 -5.5696 9.9708 -1.4929 7.0911</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.3676 -6.3853 0.4200 5.5013 -13.9292 42.0165 3.8310 12.8724 15.1173 -12.5106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2076.7459 -856.9269 -392.6377 166.0338 -0.4690 -21.9170 45.3378 -22.7105 26.9159 -550.9773 -512.9933 -182.6812 45.4607 13.3671 -16.3002</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.731124"
                                 y3="1.143075"
                                 z3="1.700063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.036861"
                                 y3="1.889357"
                                 z3="-0.469294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.999243"
                                 y3="2.049027"
                                 z3="-0.115121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.322175"
                                 y3="-0.765729"
                                 z3="-0.791614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.038614"
                                 y3="-0.561315"
                                 z3="-0.07656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.88931"
                                 y3="-0.844456"
                                 z3="-1.110047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.525195"
                                 y3="-0.674784"
                                 z3="-0.576871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.981843"
                                 y3="-1.519713"
                                 z3="1.125456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.929121"
                                 y3="0.930564"
                                 z3="0.333922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.146207"
                                 y3="0.597448"
                                 z3="-0.58172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.245593"
                                 y3="-1.790414"
                                 z3="-0.070692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.456155"
                                 y3="0.750416"
                                 z3="-0.076462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.556414"
                                 y3="-1.629746"
                                 z3="0.427362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.173298"
                                 y3="-0.358921"
                                 z3="0.431775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.057178"
                                 y3="-1.879006"
                                 z3="-1.458794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.052324"
                                 y3="-0.167687"
                                 z3="-1.970516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803572"
                                 y3="-1.315637"
                                 z3="1.835047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.033175"
                                 y3="-1.415539"
                                 z3="1.673493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.080945"
                                 y3="-2.555779"
                                 z3="0.757862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.457677"
                                 y3="-0.108276"
                                 z3="-1.569617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.136492"
                                 y3="-0.794324"
                                 z3="-0.167056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.629822"
                                 y3="1.47653"
                                 z3="-0.981864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.77989"
                                 y3="-2.782411"
                                 z3="-0.077314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.106854"
                                 y3="-2.496254"
                                 z3="0.810126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.194375"
                                 y3="-0.236906"
                                 z3="0.816489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.666637"
                                 y3="2.123782"
                                 z3="1.868925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9222"
                                 y3="2.053297"
                                 z3="0.241221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.314416 0.000000 5.147040 5.051067 0.000000 3.519010 2.967390 6.952757 0.000000 2.481105 2.481942 5.674097 1.483448 0.000000 3.543395 3.033343 4.948027 2.454879 1.571357 0.000000 3.685107 3.626364 3.708541 3.854431 2.614632 1.521147 0.000000 2.735593 3.764042 6.251892 2.457670 1.538374 2.578192 3.145959 0.000000 1.396676 1.255407 5.073595 2.466748 1.551189 2.513354 3.070888 2.575493 0.000000 3.712583 3.437090 2.399696 4.676403 3.426514 2.549813 1.415717 4.145059 3.225989 0.000000 4.538918 4.947131 4.221205 4.736477 3.506670 2.555956 1.421205 3.452592 4.200743 2.443954 0.000000 4.565471 4.651741 1.408130 6.016580 4.682263 3.847603 2.451573 5.127759 4.408118 1.412320 2.814482 0.000000 5.262251 5.855446 3.744831 6.065496 4.744445 3.854001 2.458920 4.592953 5.165650 2.822645 1.411426 2.434967 0.000000 5.283739 5.745644 2.475400 6.622185 5.240552 4.372384 2.851243 5.329550 5.263746 2.459860 2.453098 1.415354 1.412644 0.000000 4.423297 4.017393 5.804262 2.610503 2.147114 1.104580 2.175279 2.768113 3.444968 3.428846 2.690248 4.600892 4.083841 4.876662 0.000000 3.956263 2.730276 4.977099 2.626725 2.171354 1.106796 2.165169 3.503858 2.699141 2.710669 3.394555 4.091428 4.572792 4.864509 1.786196 0.000000 2.685820 4.021171 6.985469 2.733258 2.192807 3.544007 4.160376 1.104719 2.839623 5.010131 4.500332 5.965498 5.550647 6.213489 3.770500 4.343612 0.000000 2.652234 4.064635 5.609167 3.426154 2.191642 2.845159 2.835732 1.100531 2.846291 3.726635 2.894045 4.464205 3.805768 4.511398 3.166481 3.851792 1.780558 0.000000 3.832967 4.611625 6.911921 2.673165 2.162392 2.799590 3.480175 1.103803 3.515305 4.706573 3.512569 5.675588 4.740450 5.704348 2.533710 3.768964 1.794567 1.798986 0.000000 3.903546 2.687000 6.961418 1.027567 2.109077 2.711028 4.143639 3.381370 2.653138 4.761275 5.215086 6.159568 6.517062 6.930961 2.984990 2.439256 3.671146 4.254987 3.647304 0.000000 3.609077 3.420810 7.681540 1.026646 2.112717 3.381706 4.681192 2.615204 2.845822 5.478675 5.474333 6.771810 6.770986 7.347190 3.511025 3.627290 2.461068 3.661162 2.860677 1.702536 0.000000 3.588592 2.746699 2.587113 4.547769 3.477490 2.776899 2.191601 4.498785 2.928747 1.095241 3.447075 2.163905 3.917476 3.440424 3.785902 2.551568 5.245891 4.263865 5.160855 4.423202 5.342138 0.000000 4.987354 5.469291 5.316931 4.626464 3.588486 2.758340 2.180945 3.266226 4.614547 3.436868 1.095893 3.910336 2.177009 3.443962 2.469706 3.711874 4.318536 2.867206 2.988856 5.228283 5.303900 4.356525 0.000000 6.119047 6.879557 4.639746 6.847825 5.568307 4.731262 3.450577 5.191137 6.109902 3.918210 2.176773 3.427873 1.095595 2.171580 4.782066 5.518420 6.113710 4.364995 5.188404 7.379613 7.504500 5.012976 2.506830 0.000000 6.147893 6.708392 2.742576 7.704815 6.304992 5.470330 3.949186 6.315593 6.252443 3.455786 3.449027 2.189423 2.185026 1.097949 5.954176 5.941383 7.153487 5.426869 6.690310 8.016480 8.407224 4.344648 4.351687 2.507468 0.000000 0.997227 2.378926 5.070746 4.262459 3.336619 4.276558 4.314860 3.731911 1.961861 4.030812 5.250155 4.761100 5.831058 5.626205 5.240942 4.513260 3.622620 3.600870 4.827464 4.473643 4.331368 3.717480 5.817566 6.726961 6.405616 0.000000 5.909044 6.003509 0.989367 7.841851 6.516785 5.776983 4.432984 6.957442 5.958782 3.240813 4.694212 1.986885 3.932535 2.532975 6.568658 5.879664 7.689344 6.216106 7.586057 7.900261 8.556761 3.559262 5.775781 4.656915 2.376981 5.821468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1114053 0.4641936 0.3899052</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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5710 LenP2D= 19634.</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= 166 RedAO= T EigKep= 8.00D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</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">-668.078105681555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.095470688657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017365007102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.308474679820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213003991163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.421560299271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.886914380549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.328730764721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.907170465450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.424943934742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096213170021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425849840823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000905906081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425984235083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134394260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425998900709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014665626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874299438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000124601271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425873987890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000311548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874660353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000672463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874752725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874800304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874803012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874803077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874803092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425874803073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-668.425874803</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">6.661637160240e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.384325313436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.138801134081e+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=98502835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103596 IEndB=      103596 NGot=  4160749568 MDV=  4064575382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4064575382 LenY=  4064547385</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=  13861 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">7.74778252e-01 -1.11441924e+00 1.11584504e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014314435 -0.014921256 0.024663899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014580435 0.031567922 -0.016967591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169595 0.030497582 -0.009010473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007665520 0.004539680 -0.015307864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008412746 -0.016596417 0.012839185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007266817 0.008735471 -0.009297006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029825063 -0.003235954 -0.009572631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014960625 -0.002941826 0.014282171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750888 -0.016879621 -0.013748414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003785265 0.016605173 -0.003712203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008904934 -0.017285850 0.008311532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006212951 -0.013398083 0.002119485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004996047 -0.007078254 0.004625144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008475852 -0.009636966 0.006653669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005790541 -0.006232394 0.002833328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006519767 0.004569748 -0.001075257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005018607 0.002493733 0.001697074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005102269 -0.000112845 0.003723748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011149 -0.004793914 -0.005411095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008878933 0.007849467 0.003741388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525020 -0.007586964 -0.008601823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846360 0.004771688 -0.002801574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004270085 -0.004623138 -0.000843565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003733557 -0.004563065 0.002786485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008030211 0.002037228 0.002592858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156793 0.011773736 0.000655853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014859849 0.004445119 0.004823677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031567922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010501687</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">-668.450229945688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450277459464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047513776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450277184178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000275286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238081512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039102666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450236797076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001284436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238643688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001846611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238653042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238670876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238671468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238671616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450238671620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-668.450238672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.652499896391e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.359068345532e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.126834329269e+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=98502835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103596 IEndB=      103596 NGot=  4160749568 MDV=  4064575382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4064575382 LenY=  4064547385</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=  13861 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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-18.812838 -18.791795 -18.764972 -13.985144 -10.032215 -9.967505 -9.962051 -9.916455 -9.910186 -9.909086 -9.901875 -9.899145 -9.898387 -9.885278 -1.017502 -0.968982 -0.935170 -0.823884 -0.777100 -0.712889 -0.676663 -0.670535 -0.624001 -0.597522 -0.558066 -0.547312 -0.520608 -0.477254 -0.458132 -0.444837 -0.436219 -0.421245 -0.416464 -0.415331 -0.393176 -0.372416 -0.362662 -0.355256 -0.350139 -0.346421 -0.333887 -0.329380 -0.320756 -0.311004 -0.307352 -0.293054 -0.283672 -0.273499 -0.234877 -0.222982 -0.197442 -0.192187 -0.056074 -0.038852 -0.025868 0.032866 0.035348 0.069602 0.086717 0.094077 0.110853 0.120357 0.124469 0.129415 0.134136 0.137324 0.155619 0.160540 0.168527 0.171274 0.183233 0.188126 0.199465 0.207224 0.215326 0.229948 0.236703 0.251004 0.256491 0.276109 0.283561 0.293441 0.303277 0.305044 0.317833 0.327362 0.345010 0.349391 0.356132 0.365169 0.374245 0.380047 0.395626 0.401923 0.411492 0.415164 0.424323 0.440351 0.457851 0.461078 0.468430 0.486510 0.491368 0.516718 0.527756 0.531514 0.540088 0.570406 0.583431 0.587809 0.618260 0.622534 0.651300 0.657743 0.678303 0.694180 0.698222 0.712417 0.735106 0.754355 0.777785 0.783612 0.809037 0.829745 0.859585 0.865881 0.896572 0.906996 0.937740 0.947887 0.959932 0.983491 0.987501 1.000886 1.016004 1.046468 1.068153 1.106016 1.118722 1.148143 1.164471 1.174359 1.219349 1.241765 1.326435 1.348541 1.367110 1.436084 1.489683 1.651228 1.720570 1.743040 22.304219 22.423353 22.534332 22.552279 22.589774 22.643987 22.655648 22.682348 22.699848 22.783674 31.488626 41.471681 41.520042 41.556142</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">29.115754 29.116969 29.116914 22.048648 15.956583 15.956950 15.960726 15.955888 15.955828 15.955021 15.955772 15.954757 15.953344 15.955547 2.506487 2.580973 2.844217 1.733768 1.540447 1.578540 1.623335 1.719904 1.448697 1.732614 1.627933 1.572898 1.649026 1.502822 1.311675 1.284921 1.393221 1.311470 1.615261 2.199187 1.345420 1.497962 1.393582 1.318395 1.773243 1.336068 1.318806 1.736165 1.429812 1.717982 1.456940 1.779520 1.476895 2.313175 2.386919 1.198812 1.657509 1.751691 2.220666 1.482221 1.621229 1.473523 1.541860 1.317668 1.424649 1.597519 1.314889 1.403028 1.562393 1.544469 1.449057 1.282031 1.660545 1.509631 1.349015 1.543001 1.697164 1.394193 1.654497 1.218972 1.496404 1.136295 1.513613 1.570387 1.375904 1.319383 1.726998 1.438078 1.395404 1.643001 1.481636 1.304676 1.925035 1.668578 2.081395 2.121264 2.080124 1.723994 1.938437 1.964340 2.062148 1.888310 1.984309 1.964318 2.135289 2.173823 2.464602 2.314779 2.305066 2.237945 1.903232 2.137824 2.009142 2.136508 2.186074 2.152816 2.505881 3.262963 2.188310 2.112882 2.420737 2.066601 2.544577 2.685607 2.419210 2.550907 2.479726 2.272129 2.852320 2.844729 2.932082 2.857038 2.857990 2.844170 2.945757 2.848579 3.105755 2.876372 2.976559 2.669217 2.757149 2.992081 2.816018 2.910641 2.738943 2.636024 2.739465 2.752281 2.900566 2.761704 2.812323 2.944173 2.921923 3.270939 3.093833 4.887412 5.083322 5.226237 57.409230 57.407038 57.407621 57.409352 57.405992 57.390998 57.382849 57.392717 57.399198 57.383484 80.072244 105.852232 105.845652 105.840314</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.652499896391D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4738.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T19:31:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.398919 -0.192286 -0.414669 -0.513465 0.185196 -0.628641 0.560378 -0.744385 0.104342 -0.550205 -0.437975 0.325442 -0.215689 -0.450993 0.212312 0.258000 0.217815 0.266247 0.202222 0.255754 0.254097 0.276361 0.242588 0.228569 0.220331 0.382870 0.354704</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.96751 -9.96205 -9.91646 -9.91019 -9.90909 -9.90188 -9.89915 -9.89839 -9.88528 -1.01750 -0.96898 -0.93517 -0.82388 -0.77710 -0.71289 -0.67666 -0.67053 -0.62400 -0.59752 -0.55807 -0.54731 -0.52061 -0.47725 -0.45813 -0.44484 -0.43622 -0.42124 -0.41646 -0.41533 -0.39318 -0.37242 -0.36266 -0.35526 -0.35014 -0.34642 -0.33389 -0.32938 -0.32076 -0.31100 -0.30735 -0.29305 -0.28367 -0.27350 -0.23488 -0.22298 -0.19744 -0.19219</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.05607 -0.03885 -0.02587 0.03287 0.03535 0.06960 0.08672 0.09408 0.11085 0.12036 0.12447 0.12942 0.13414 0.13732 0.15562 0.16054 0.16853 0.17127 0.18323 0.18813 0.19946 0.20722 0.21533 0.22995 0.23670 0.25100 0.25649 0.27611 0.28356 0.29344 0.30328 0.30504 0.31783 0.32736 0.34501 0.34939 0.35613 0.36517 0.37424 0.38005 0.39563 0.40192 0.41149 0.41516 0.42432 0.44035 0.45785 0.46108 0.46843 0.48651 0.49137 0.51672 0.52776 0.53151 0.54009 0.57041 0.58343 0.58781 0.61826 0.62253 0.65130 0.65774 0.67830 0.69418 0.69822 0.71242 0.73511 0.75435 0.77778 0.78361 0.80904 0.82974 0.85958 0.86588 0.89657 0.90700 0.93774 0.94789 0.95993 0.98349 0.98750 1.00089 1.01600 1.04647 1.06815 1.10602 1.11872 1.14814 1.16447 1.17436 1.21935 1.24177 1.32643 1.34854 1.36711 1.43608 1.48968 1.65123 1.72057 1.74304 22.30422 22.42335 22.53433 22.55228 22.58977 22.64399 22.65565 22.68235 22.69985 22.78367 31.48863 41.47168 41.52004 41.55614</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="166">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="166">-18.81284 -18.79180 -18.76497 -13.98514 -10.03221 -9.96751 -9.96205 -9.91646 -9.91019 -9.90909 -9.90188 -9.89915 -9.89839 -9.88528 -1.01750 -0.96898 -0.93517 -0.82388 -0.77710 -0.71289 -0.67666 -0.67053 -0.62400 -0.59752 -0.55807 -0.54731 -0.52061 -0.47725 -0.45813 -0.44484 -0.43622 -0.42124 -0.41646 -0.41533 -0.39318 -0.37242 -0.36266 -0.35526 -0.35014 -0.34642 -0.33389 -0.32938 -0.32076 -0.31100 -0.30735 -0.29305 -0.28367 -0.27350 -0.23488 -0.22298 -0.19744 -0.19219 -0.05607 -0.03885 -0.02587 0.03287 0.03535 0.06960 0.08672 0.09408 0.11085 0.12036 0.12447 0.12942 0.13414 0.13732 0.15562 0.16054 0.16853 0.17127 0.18323 0.18813 0.19946 0.20722 0.21533 0.22995 0.23670 0.25100 0.25649 0.27611 0.28356 0.29344 0.30328 0.30504 0.31783 0.32736 0.34501 0.34939 0.35613 0.36517 0.37424 0.38005 0.39563 0.40192 0.41149 0.41516 0.42432 0.44035 0.45785 0.46108 0.46843 0.48651 0.49137 0.51672 0.52776 0.53151 0.54009 0.57041 0.58343 0.58781 0.61826 0.62253 0.65130 0.65774 0.67830 0.69418 0.69822 0.71242 0.73511 0.75435 0.77778 0.78361 0.80904 0.82974 0.85958 0.86588 0.89657 0.90700 0.93774 0.94789 0.95993 0.98349 0.98750 1.00089 1.01600 1.04647 1.06815 1.10602 1.11872 1.14814 1.16447 1.17436 1.21935 1.24177 1.32643 1.34854 1.36711 1.43608 1.48968 1.65123 1.72057 1.74304 22.30422 22.42335 22.53433 22.55228 22.58977 22.64399 22.65565 22.68235 22.69985 22.78367 31.48863 41.47168 41.52004 41.55614</array>
                        <matrix cols="166"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="166">0.58054 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.09844 0.00024 0.08541 0.00505 0.00045 0.00573 -0.00679 -0.00680 -0.00372 0.01501 0.00413 -0.00285 -0.00447 -0.00089 0.00426 -0.00083 0.00130 -0.00336 -0.00776 -0.03496 -0.00398 -0.01112 -0.00556 -0.00601 0.03627 -0.00297 -0.00942 0.01482 -0.01234 0.00223 -0.01084 -0.00009 -0.00096 -0.00267 0.00251 0.00139 -0.00362 -0.00971 -0.00103 0.00155 -0.00416 0.00282 0.05188 0.00875 0.00163 -0.00062 -0.00786 -0.00724 -0.01010 0.01796 -0.00865 0.00272 0.00002 0.00611 0.00367 0.00415 0.02202 0.01298 0.00355 0.00688 -0.00919 -0.00756 -0.00552 0.01780 0.00127 0.01023 0.00948 -0.01000 0.00131 -0.00229 -0.00245 -0.00717 -0.01008 -0.00132 0.00120 0.00532 0.00201 0.00166 -0.00668 -0.00793 -0.00400 -0.00656 -0.00579 -0.00574 -0.00189 -0.00403 0.00308 0.00349 -0.00655 0.00410 -0.00176 0.00038 0.00022 0.00442 -0.00659 0.00106 -0.00744 0.00468 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                           <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">11  C  1S</scalar>
                           <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">12  C  1S</scalar>
                           <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">13  C  1S</scalar>
                           <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">14  C  1S</scalar>
                           <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>
                        </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="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.13238 0.85933 0.95535 0.89074 1.25337 1.10077 1.08789 0.50475 0.30737 0.31043 1.13253 0.85915 0.97410 0.85699 1.03152 1.15681 1.18928 0.38048 0.29854 0.37401 1.13231 0.85943 0.94884 0.90023 1.06998 1.09533 1.28731 0.27688 0.36588 0.50275 1.15935 0.83106 0.83465 0.80450 0.90690 1.17673 0.98178 0.16115 0.49830 0.21808 1.17445 0.81399 0.73845 0.49243 0.81305 0.84081 0.87738 -0.01610 0.02486 0.05339 1.17427 0.81409 0.72226 0.70188 0.85295 0.94345 0.87761 0.06424 0.30156 0.15679 1.17442 0.81399 0.75622 0.39071 0.88434 0.91107 0.77983 -0.09481 -0.28220 0.13690 1.17421 0.81426 0.72421 0.70534 0.93753 0.89481 0.88854 0.24931 0.17395 0.15201 1.17475 0.81377 0.81307 0.27057 0.69357 0.93186 0.77625 0.19903 0.12075 0.06737 1.17431 0.81401 0.74623 0.57725 0.88900 0.93492 0.81566 0.12038 0.20366 0.24178 1.17436 0.81407 0.74826 0.55816 0.89661 0.92235 0.80266 0.09950 0.19294 0.22829 1.17448 0.81398 0.77585 0.32040 0.91331 0.78033 0.82968 -0.03431 -0.02614 0.15722 1.17442 0.81413 0.75608 0.51398 0.90179 0.91814 0.78235 0.04911 0.06645 0.22483 1.17432 0.81416 0.74365 0.54878 0.90643 0.90176 0.82676 0.17356 0.06984 0.25097 0.51013 0.24922 0.51091 0.25852 0.51007 0.27402 0.50886 0.23823 0.50852 0.27079 0.49841 0.21733 0.50055 0.22695 0.50966 0.21098 0.51609 0.24792 0.51611 0.26042 0.51327 0.26691 0.47221 0.15125 0.48533 0.16190</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.402379 -0.253402 -0.438959 -0.572503 0.187288 -0.609097 0.529534 -0.714181 0.139021 -0.517215 -0.437207 0.295200 -0.201292 -0.410225 0.240645 0.230569 0.215906 0.252909 0.220688 0.284256 0.272499 0.279353 0.235990 0.223470 0.219818 0.376542 0.352772</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">3.58056926e-01 -3.28931461e-01 8.18087900e-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">0.9101 -0.8361 2.0794</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.1185 -83.9224 -84.3050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7664 1.9519 3.8139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.6635 -6.1404 -6.5231 0.7664 1.9519 3.8139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.3457 11.6292 -9.2957 16.7258 27.0641 26.5752 -4.4608 19.4915 22.6088 -0.9298</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1985.6272 -901.9998 -405.5864 61.1701 59.7274 -58.9475 39.5391 3.3318 13.9770 -569.0910 -490.6689 -206.3153 0.5424 -19.5221 -27.2944</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">-668.4502387</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.584E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.397E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.4149761,-4.5652388,-4.8497374,0.5698175,1.4511673,2.8355484</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3580569 -0.3289315 0.8180879</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="-1.73112415"
                        y3="1.1430747"
                        z3="1.70006284">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000373 -0.000001324 0.000073846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009651 -0.000043810 0.000053538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003039 0.000003503 0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019356 -0.000011976 -0.000038364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016555 0.000004393 0.000043551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000039446 -0.000009757 -0.000009018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015414 0.000007718 0.000009707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016764 0.000004446 -0.000018921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001990 0.000047045 -0.000147275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001029 0.000009171 -0.000015172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036083 -0.000008068 0.000002712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004405 0.000024097 -0.000006203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000034078 -0.000013717 0.000016287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002973 -0.000001809 0.000005212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003495 0.000000194 -0.000001244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008371 0.000009097 -0.000001145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011971 0.000001075 0.000008424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002432 -0.000000725 0.000013395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003311 -0.000010303 -0.000001502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009710 -0.000001178 -0.000008834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005147 -0.000003023 0.000007517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007975 0.000004885 0.000001895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000234 -0.000004977 0.000003414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001876 -0.000001308 0.000006158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009698 -0.000000698 0.000007302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001040 -0.000002068 -0.000007157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003313 -0.000000885 0.000001117</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0368607"
                        y3="1.88935668"
                        z3="-0.46929382"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.99924336"
                        y3="2.04902725"
                        z3="-0.11512063"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.32217519"
                        y3="-0.76572907"
                        z3="-0.7916143"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.03861389"
                        y3="-0.5613149"
                        z3="-0.07656013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88931036"
                        y3="-0.84445583"
                        z3="-1.11004717"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.52519466"
                        y3="-0.67478398"
                        z3="-0.57687144"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98184255"
                        y3="-1.5197129"
                        z3="1.12545639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92912055"
                        y3="0.93056435"
                        z3="0.33392242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14620689"
                        y3="0.59744803"
                        z3="-0.58172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24559335"
                        y3="-1.79041396"
                        z3="-0.07069161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45615468"
                        y3="0.75041603"
                        z3="-0.07646186"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55641382"
                        y3="-1.62974605"
                        z3="0.42736245"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.17329758"
                        y3="-0.35892081"
                        z3="0.4317746"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.05717772"
                        y3="-1.87900606"
                        z3="-1.4587941"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.05232444"
                        y3="-0.16768686"
                        z3="-1.97051591"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80357189"
                        y3="-1.31563682"
                        z3="1.835047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0331745"
                        y3="-1.4155391"
                        z3="1.67349325"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0809448"
                        y3="-2.55577941"
                        z3="0.75786179"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45767733"
                        y3="-0.10827607"
                        z3="-1.56961748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.13649176"
                        y3="-0.79432366"
                        z3="-0.16705573"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.62982248"
                        y3="1.47652972"
                        z3="-0.98186373"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7798904"
                        y3="-2.782411"
                        z3="-0.07731388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.10685419"
                        y3="-2.49625414"
                        z3="0.81012644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19437456"
                        y3="-0.23690554"
                        z3="0.8164888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.66663658"
                        y3="2.12378244"
                        z3="1.86892491"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.92220046"
                        y3="2.05329697"
                        z3="0.2412209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092749</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO3)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-1.73112"
                        y3="1.14308"
                        z3="1.70006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.03686"
                        y3="1.88936"
                        z3="-0.46929"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.99924"
                        y3="2.04903"
                        z3="-0.11512"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.32218"
                        y3="-0.76573"
                        z3="-0.79161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.03861"
                        y3="-0.56132"
                        z3="-0.07656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88931"
                        y3="-0.84446"
                        z3="-1.11005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5252"
                        y3="-0.67478"
                        z3="-0.57687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.98184"
                        y3="-1.51971"
                        z3="1.12546"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92912"
                        y3="0.93056"
                        z3="0.33392"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.14621"
                        y3="0.59745"
                        z3="-0.58172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.24559"
                        y3="-1.79041"
                        z3="-0.07069"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45616"
                        y3="0.75042"
                        z3="-0.07646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55641"
                        y3="-1.62975"
                        z3="0.42736"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1733"
                        y3="-0.35892"
                        z3="0.43178"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.05718"
                        y3="-1.87901"
                        z3="-1.45879"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.05232"
                        y3="-0.16769"
                        z3="-1.97052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80357"
                        y3="-1.31564"
                        z3="1.83505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.03317"
                        y3="-1.41554"
                        z3="1.67349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.08094"
                        y3="-2.55578"
                        z3="0.75786"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45768"
                        y3="-0.10828"
                        z3="-1.56962"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.13649"
                        y3="-0.79432"
                        z3="-0.16706"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.62982"
                        y3="1.47653"
                        z3="-0.98186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77989"
                        y3="-2.78241"
                        z3="-0.07731"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.10685"
                        y3="-2.49625"
                        z3="0.81013"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19437"
                        y3="-0.23691"
                        z3="0.81649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.66664"
                        y3="2.12378"
                        z3="1.86893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9222"
                        y3="2.0533"
                        z3="0.24122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24886.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=000092749-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000092749</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 14 12 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000148 0.000042 0.049100 0.013099</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">-2.644637e-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">898.5337826173</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-1.731124"
                                 y3="1.143075"
                                 z3="1.700063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.036861"
                                 y3="1.889357"
                                 z3="-0.469294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.999243"
                                 y3="2.049027"
                                 z3="-0.115121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.322175"
                                 y3="-0.765729"
                                 z3="-0.791614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.038614"
                                 y3="-0.561315"
                                 z3="-0.07656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.88931"
                                 y3="-0.844456"
                                 z3="-1.110047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.525195"
                                 y3="-0.674784"
                                 z3="-0.576871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.981843"
                                 y3="-1.519713"
                                 z3="1.125456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.929121"
                                 y3="0.930564"
                                 z3="0.333922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.146207"
                                 y3="0.597448"
                                 z3="-0.58172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.245593"
                                 y3="-1.790414"
                                 z3="-0.070692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.456155"
                                 y3="0.750416"
                                 z3="-0.076462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.556414"
                                 y3="-1.629746"
                                 z3="0.427362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.173298"
                                 y3="-0.358921"
                                 z3="0.431775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.057178"
                                 y3="-1.879006"
                                 z3="-1.458794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.052324"
                                 y3="-0.167687"
                                 z3="-1.970516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803572"
                                 y3="-1.315637"
                                 z3="1.835047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.033175"
                                 y3="-1.415539"
                                 z3="1.673493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.080945"
                                 y3="-2.555779"
                                 z3="0.757862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.457677"
                                 y3="-0.108276"
                                 z3="-1.569617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.136492"
                                 y3="-0.794324"
                                 z3="-0.167056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.629822"
                                 y3="1.47653"
                                 z3="-0.981864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.77989"
                                 y3="-2.782411"
                                 z3="-0.077314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.106854"
                                 y3="-2.496254"
                                 z3="0.810126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.194375"
                                 y3="-0.236906"
                                 z3="0.816489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.666637"
                                 y3="2.123782"
                                 z3="1.868925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9222"
                                 y3="2.053297"
                                 z3="0.241221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.314416 0.000000 5.147039 5.051067 0.000000 3.519010 2.967390 6.952756 0.000000 2.481106 2.481942 5.674097 1.483447 0.000000 3.543395 3.033343 4.948026 2.454879 1.571357 0.000000 3.685107 3.626365 3.708541 3.854431 2.614632 1.521147 0.000000 2.735594 3.764042 6.251892 2.457669 1.538373 2.578192 3.145960 0.000000 1.396676 1.255407 5.073595 2.466747 1.551189 2.513354 3.070888 2.575493 0.000000 3.712583 3.437090 2.399696 4.676403 3.426515 2.549813 1.415717 4.145059 3.225990 0.000000 4.538918 4.947131 4.221205 4.736477 3.506670 2.555955 1.421204 3.452592 4.200743 2.443954 0.000000 4.565471 4.651741 1.408130 6.016580 4.682263 3.847603 2.451573 5.127760 4.408119 1.412320 2.814482 0.000000 5.262251 5.855446 3.744831 6.065496 4.744446 3.854001 2.458920 4.592953 5.165650 2.822645 1.411426 2.434966 0.000000 5.283739 5.745645 2.475400 6.622186 5.240553 4.372384 2.851243 5.329551 5.263746 2.459860 2.453098 1.415354 1.412643 0.000000 4.423297 4.017393 5.804262 2.610503 2.147114 1.104580 2.175280 2.768112 3.444967 3.428847 2.690247 4.600892 4.083842 4.876662 0.000000 3.956263 2.730277 4.977098 2.626726 2.171354 1.106796 2.165170 3.503858 2.699141 2.710669 3.394554 4.091427 4.572792 4.864510 1.786196 0.000000 2.685820 4.021171 6.985469 2.733257 2.192807 3.544008 4.160376 1.104719 2.839623 5.010131 4.500332 5.965498 5.550648 6.213490 3.770499 4.343612 0.000000 2.652234 4.064635 5.609167 3.426153 2.191641 2.845159 2.835732 1.100531 2.846290 3.726635 2.894045 4.464205 3.805769 4.511399 3.166481 3.851792 1.780558 0.000000 3.832967 4.611625 6.911921 2.673164 2.162392 2.799590 3.480175 1.103802 3.515304 4.706573 3.512569 5.675588 4.740450 5.704348 2.533710 3.768964 1.794567 1.798986 0.000000 3.903546 2.687000 6.961417 1.027567 2.109076 2.711028 4.143639 3.381369 2.653136 4.761274 5.215085 6.159568 6.517061 6.930961 2.984989 2.439257 3.671146 4.254986 3.647303 0.000000 3.609078 3.420810 7.681540 1.026646 2.112717 3.381706 4.681193 2.615203 2.845822 5.478675 5.474333 6.771811 6.770986 7.347190 3.511025 3.627290 2.461069 3.661162 2.860677 1.702536 0.000000 3.588592 2.746698 2.587113 4.547769 3.477490 2.776899 2.191602 4.498785 2.928747 1.095241 3.447076 2.163905 3.917477 3.440425 3.785902 2.551568 5.245892 4.263865 5.160855 4.423202 5.342138 0.000000 4.987354 5.469292 5.316931 4.626464 3.588486 2.758339 2.180944 3.266226 4.614546 3.436868 1.095893 3.910337 2.177010 3.443962 2.469706 3.711873 4.318536 2.867206 2.988856 5.228283 5.303900 4.356525 0.000000 6.119047 6.879557 4.639746 6.847825 5.568307 4.731261 3.450576 5.191137 6.109901 3.918209 2.176774 3.427873 1.095595 2.171579 4.782066 5.518420 6.113710 4.364996 5.188404 7.379613 7.504499 5.012976 2.506830 0.000000 6.147893 6.708393 2.742577 7.704815 6.304992 5.470330 3.949186 6.315594 6.252444 3.455787 3.449028 2.189423 2.185026 1.097948 5.954176 5.941384 7.153487 5.426869 6.690310 8.016480 8.407224 4.344649 4.351688 2.507468 0.000000 0.997226 2.378926 5.070746 4.262458 3.336619 4.276558 4.314860 3.731911 1.961862 4.030812 5.250155 4.761101 5.831058 5.626205 5.240941 4.513260 3.622619 3.600869 4.827463 4.473643 4.331368 3.717480 5.817566 6.726961 6.405617 0.000000 5.909044 6.003509 0.989367 7.841851 6.516785 5.776982 4.432984 6.957442 5.958782 3.240812 4.694212 1.986884 3.932534 2.532975 6.568658 5.879663 7.689344 6.216106 7.586056 7.900261 8.556761 3.559263 5.775781 4.656915 2.376982 5.821468 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO3</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="-1.58249"
                                 y3="1.281429"
                                 z3="1.647648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.856906"
                                 y3="2.011642"
                                 z3="-0.531344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.18192"
                                 y3="1.920285"
                                 z3="-0.191991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.27634"
                                 y3="-0.57901"
                                 z3="-0.81265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.981775"
                                 y3="-0.430001"
                                 z3="-0.103769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.851639"
                                 y3="-0.785684"
                                 z3="-1.135973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.571355"
                                 y3="-0.680582"
                                 z3="-0.608782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.969867"
                                 y3="-1.373017"
                                 z3="1.111621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.795393"
                                 y3="1.060025"
                                 z3="0.285166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.256116"
                                 y3="0.55827"
                                 z3="-0.633279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.235823"
                                 y3="-1.824121"
                                 z3="-0.088568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.573752"
                                 y3="0.651608"
                                 z3="-0.133505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.554697"
                                 y3="-1.72324"
                                 z3="0.403891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.235294"
                                 y3="-0.485452"
                                 z3="0.388685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.072912"
                                 y3="-1.815182"
                                 z3="-1.469543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.982851"
                                 y3="-0.113698"
                                 z3="-2.005579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.777902"
                                 y3="-1.117491"
                                 z3="1.820275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.015384"
                                 y3="-1.309453"
                                 z3="1.655761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.122601"
                                 y3="-2.407788"
                                 z3="0.759057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.380793"
                                 y3="0.073452"
                                 z3="-1.599592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.089054"
                                 y3="-0.557406"
                                 z3="-0.185727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.783733"
                                 y3="1.456722"
                                 z3="-1.04461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.720355"
                                 y3="-2.791178"
                                 z3="-0.079914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.061675"
                                 y3="-2.611109"
                                 z3="0.79758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.262475"
                                 y3="-0.41005"
                                 z3="0.769086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.467773"
                                 y3="2.259876"
                                 z3="1.802375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.105041"
                                 y3="1.88269"
                                 z3="0.16196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1114053 0.4641936 0.3899052</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= 6105 NPrTT= 31209 LenC2= 5710 LenP2D= 19634.</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= 166 RedAO= T EigKep= 8.00D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</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">-668.121270476994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.118558518345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002711958649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.334733662492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216175144147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.179169456494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.155564205998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.425249086356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246079629861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.449006388360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023757302004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450142930173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001136541814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450302050946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159120773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450311299184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009248238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450313399925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002100741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450229613748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083786177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230064652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450229943338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230113541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230125728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230126583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230126641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230126656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.450230126642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-668.450230127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.652500103796e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.359068413866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.126834390742e+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=98503111.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103872 IEndB=      103872 NGot=  4160749568 MDV=  4064575106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4064575106 LenY=  4064547109</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=  13861 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 4160749128 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=98407262.</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= 13861 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.34D+02 6.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 6.79D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 2.86D-01 7.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.01D-04 7.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.05D-08 7.86D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 7.91D-13 1.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 3.37D-16 1.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 84 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 122.06 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">147.335 9.778 128.221 16.524 -6.305 90.632</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.549 25.148 261.035 44.955 -28.391 167.728</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">PT940.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T19:33:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81284 -18.79180 -18.76497 -13.98515 -10.03221 -9.96751 -9.96205 -9.91646 -9.91018 -9.90909 -9.90188 -9.89914 -9.89838 -9.88527 -1.01750 -0.96898 -0.93517 -0.82388 -0.77710 -0.71289 -0.67666 -0.67053 -0.62400 -0.59752 -0.55806 -0.54731 -0.52061 -0.47725 -0.45813 -0.44483 -0.43622 -0.42124 -0.41646 -0.41533 -0.39318 -0.37241 -0.36266 -0.35526 -0.35014 -0.34642 -0.33389 -0.32938 -0.32075 -0.31100 -0.30735 -0.29305 -0.28367 -0.27350 -0.23488 -0.22298 -0.19744 -0.19219</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.05607 -0.03886 -0.02586 0.03287 0.03535 0.06960 0.08672 0.09408 0.11086 0.12036 0.12447 0.12942 0.13413 0.13732 0.15562 0.16054 0.16853 0.17128 0.18323 0.18813 0.19947 0.20722 0.21532 0.22995 0.23670 0.25100 0.25650 0.27611 0.28356 0.29345 0.30328 0.30504 0.31784 0.32735 0.34502 0.34939 0.35614 0.36517 0.37425 0.38005 0.39563 0.40196 0.41151 0.41517 0.42432 0.44037 0.45785 0.46106 0.46843 0.48652 0.49137 0.51672 0.52775 0.53153 0.54007 0.57041 0.58342 0.58780 0.61826 0.62253 0.65131 0.65772 0.67831 0.69419 0.69822 0.71242 0.73510 0.75434 0.77778 0.78362 0.80904 0.82975 0.85958 0.86588 0.89657 0.90700 0.93774 0.94789 0.95994 0.98349 0.98750 1.00089 1.01599 1.04647 1.06816 1.10602 1.11872 1.14815 1.16447 1.17436 1.21935 1.24176 1.32644 1.34854 1.36711 1.43609 1.48968 1.65122 1.72058 1.74304 22.30422 22.42335 22.53433 22.55228 22.58978 22.64399 22.65565 22.68235 22.69985 22.78368 31.48862 41.47168 41.52004 41.55614</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.402380 -0.253377 -0.438974 -0.572501 0.187354 -0.609182 0.529387 -0.714093 0.138954 -0.517177 -0.437087 0.295162 -0.201291 -0.410206 0.240652 0.230604 0.215894 0.252895 0.220653 0.284259 0.272504 0.279362 0.235970 0.223475 0.219824 0.376545 0.352776</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 N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.025836 -0.253377 -0.086198 -0.015738 0.187354 -0.137926 0.529387 -0.024651 0.138954 -0.237815 -0.201117 0.295162 0.022184 -0.190382</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">3.43505568e-01 -3.35144381e-01 8.21734290e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.47334868e+02 9.77771469e+00 1.28221327e+02 1.65240111e+01 -6.30477535e+00 9.06320183e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.7034 -1.2503 0.0007 0.0008 0.0010 2.5880 23.3565 33.5961 64.0483</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">23.2876 33.2113 64.0364 86.2699 172.0126 221.3132 222.2811 232.6689 248.5085 281.3047 308.7186 334.7951 356.0997 357.2383 393.9744 429.8574 443.1863 473.5785 517.4546 540.7712 563.4822 600.9705 638.8622 666.6009 684.1007 695.3064 737.5077 751.9028 786.1216 857.9793 881.3409 900.2140 924.8498 936.8123 962.1741 970.8240 984.8203 1027.4825 1033.8649 1083.5027 1116.3300 1143.5233 1168.9482 1174.7451 1181.7014 1221.2833 1262.5727 1272.3627 1308.0079 1316.2535 1341.5192 1393.0339 1393.4323 1461.1237 1466.2014 1469.1536 1475.8708 1479.0791 1592.7233 1626.2772 1627.5285 1637.5695 2997.7274 3001.7569 3069.3603 3090.1854 3113.4451 3119.9235 3130.6492 3150.8391 3156.6376 3431.0495 3484.8915 3560.8030 3581.5782</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.1807 7.7325 7.3040 3.7895 5.7786 1.4998 4.4186 3.2504 1.8169 2.5297 2.1792 1.6243 2.8907 1.1243 2.7464 2.6702 3.6245 3.6136 7.1625 3.8357 3.7915 2.2725 1.7885 1.5010 3.7548 2.2490 4.7676 2.9619 1.9379 1.8402 1.6232 1.5747 2.2005 2.3489 1.3355 1.8431 6.1580 1.6898 2.4153 1.6823 1.4196 1.4193 2.3560 1.2185 1.4215 1.5521 1.9995 2.8515 1.7217 1.4881 1.8518 1.8264 2.3685 1.1182 2.0883 1.1193 1.1417 2.4466 6.3916 8.8022 6.2578 1.0966 1.0383 1.0587 1.1021 1.0996 1.0882 1.0994 1.0898 1.0932 1.0983 1.0446 1.0637 1.0975 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0017 0.0050 0.0176 0.0166 0.1007 0.0433 0.1286 0.1037 0.0661 0.1179 0.1224 0.1073 0.2160 0.0845 0.2512 0.2907 0.4194 0.4775 1.1299 0.6609 0.7093 0.4836 0.4301 0.3930 1.0353 0.6406 1.5278 0.9866 0.7056 0.7981 0.7429 0.7519 1.1090 1.2145 0.7285 1.0235 3.5188 1.0511 1.5211 1.1636 1.0423 1.0935 1.8968 0.9907 1.1695 1.3640 1.8779 2.7198 1.7355 1.5190 1.9636 2.0881 2.7095 1.4065 2.6451 1.4234 1.4652 3.1535 9.5531 13.7161 9.7662 1.7327 5.4973 5.6207 6.1176 6.1867 6.2148 6.3054 6.2934 6.3942 6.4477 7.2450 7.6110 8.1985 8.0564</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.4536 3.0172 0.6881 1.6620 0.8066 6.5050 2.5702 0.4887 2.8351 11.7428 7.5376 29.5930 19.2385 142.8972 3.7322 5.5314 1.1168 26.4519 1.7411 5.2734 0.4477 86.8796 87.4745 207.7202 14.0287 50.4126 9.8206 23.5570 47.5734 2.3892 0.1987 14.7379 18.6519 34.7557 0.5342 11.1982 2.1647 68.2569 170.8632 6.8177 18.0339 137.1119 12.9882 4.8410 38.3353 20.7747 46.0141 11.1668 16.4404 13.6104 5.8277 10.5283 23.2355 4.7054 15.6899 15.6471 21.3532 31.9495 65.3788 161.3502 57.1070 48.6580 22.5331 16.0918 7.9921 29.4846 10.8366 16.5459 15.4226 7.4828 14.5303 1.4459 14.7441 2.3419 32.4742</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-3.322175"
                        y3="-0.765729"
                        z3="-0.791614"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.038614"
                        y3="-0.561315"
                        z3="-0.07656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88931"
                        y3="-0.844456"
                        z3="-1.110047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.525195"
                        y3="-0.674784"
                        z3="-0.576871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.981843"
                        y3="-1.519713"
                        z3="1.125456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.929121"
                        y3="0.930564"
                        z3="0.333922"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.146207"
                        y3="0.597448"
                        z3="-0.58172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.245593"
                        y3="-1.790414"
                        z3="-0.070692"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.456155"
                        y3="0.750416"
                        z3="-0.076462"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.556414"
                        y3="-1.629746"
                        z3="0.427362"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.173298"
                        y3="-0.358921"
                        z3="0.431775"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.057178"
                        y3="-1.879006"
                        z3="-1.458794"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.052324"
                        y3="-0.167687"
                        z3="-1.970516"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.803572"
                        y3="-1.315637"
                        z3="1.835047"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.033175"
                        y3="-1.415539"
                        z3="1.673493"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.080945"
                        y3="-2.555779"
                        z3="0.757862"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.457677"
                        y3="-0.108276"
                        z3="-1.569617"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.136492"
                        y3="-0.794324"
                        z3="-0.167056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.629822"
                        y3="1.47653"
                        z3="-0.981864"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.77989"
                        y3="-2.782411"
                        z3="-0.077314"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.106854"
                        y3="-2.496254"
                        z3="0.810126"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.194375"
                        y3="-0.236906"
                        z3="0.816489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.666637"
                        y3="2.123782"
                        z3="1.868925"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9222"
                        y3="2.053297"
                        z3="0.241221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12-13H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,11,14,10,6,7,12,9,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,14.1/rA:27OO1ONCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s5;s1s2s5;s7;s7;s3s10;s11;s12s13;s6;s6;s8;s8;s8;s4;s4;s10;s11;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
