<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028132</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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="1.5161" y3="1.3819" z3="1.1536"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.2778"
                        y3="1.7518"
                        z3="-0.4167"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1445"
                        y3="-0.8887"
                        z3="-0.4084"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.5285"
                        y3="-0.0139"
                        z3="-0.1036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2869"
                        y3="-0.7108"
                        z3="0.2300"/>
                  <atom elementType="C" id="a6" x3="1.2344" y3="0.3105" z3="0.6211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1989"
                        y3="-0.0054"
                        z3="0.3454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0652"
                        y3="1.0329"
                        z3="0.0920"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3140"
                        y3="0.9063"
                        z3="-1.2198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.5825"
                        y3="-0.9743"
                        z3="-0.4284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5967"
                        y3="-1.3225"
                        z3="0.3571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4043"
                        y3="0.7376"
                        z3="-0.1639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9357"
                        y3="-1.6177"
                        z3="0.1011"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8394"
                        y3="-0.5877"
                        z3="-0.1594"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9446"
                        y3="-1.3078"
                        z3="-0.6234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4373"
                        y3="-1.3705"
                        z3="1.0924"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7250"
                        y3="2.0645"
                        z3="0.0831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6409"
                        y3="1.7335"
                        z3="-0.9772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9241"
                        y3="0.3935"
                        z3="-2.1074"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.2617"
                        y3="1.3810"
                        z3="-1.5020"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.5272"
                        y3="-0.4566"
                        z3="-0.6289"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3317"
                        y3="-1.5858"
                        z3="-1.3030"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7670"
                        y3="-1.6440"
                        z3="0.4190"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0820"
                        y3="-2.1403"
                        z3="0.5756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2694"
                        y3="-2.6517"
                        z3="0.1102"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8008"
                        y3="2.5985"
                        z3="-0.3781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6250"
                        y3="-0.0576"
                        z3="-0.5672"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;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-4153.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=000028132.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000028132</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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">6 12 26 14 27 5 9 10 6 15 16 7 8 11 12 17 18 19 20 21 22 23 13 24 14 14 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2291 1.3622 0.9726 1.3623 0.973 1.4624 1.4624 1.4625 1.5178 1.0963 1.0962 1.4934 1.3758 1.3759 1.3949 1.0863 1.0937 1.0967 1.0969 1.0958 1.0962 1.0957 1.3948 1.085 1.3949 1.3948 1.0866</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">12 14 5 5 9 4 4 4 6 6 15 1 1 5 6 6 8 7 7 12 4 4 4 18 18 19 4 4 4 21 21 22 7 7 13 2 2 8 11 11 14 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 9 10 10 6 15 16 15 16 16 5 7 7 8 11 11 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 8 14 14 14 25 25 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">109.045 108.3116 110.4535 110.4635 110.4515 109.0785 110.3057 110.4743 110.5173 107.3 109.1197 122.6309 118.9687 118.4004 118.6013 118.5817 122.817 118.5872 121.4005 120.0114 113.3829 112.0643 109.9962 108.3224 105.1581 107.5357 110.5929 112.2483 110.5464 108.349 106.5651 108.3363 118.5921 122.8464 118.5508 119.473 120.5289 119.9981 119.9975 119.649 120.353 120.5411 119.4509 120.008</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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">26 26 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 15 15 16 16 1 1 5 5 6 6 11 11 6 6 8 8 7 7 17 17 7 7 24 24 2 2 8 8 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 12 14 14 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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="56">8 14 12 13 6 15 16 6 15 16 18 19 20 18 19 20 21 22 23 21 22 23 1 7 1 7 1 7 8 11 8 11 12 17 12 17 13 24 13 24 2 14 2 14 14 25 14 25 3 13 3 13 3 12 3 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-0.0128 179.9793 -0.0101 -179.992 -60.0069 61.5546 -177.718 177.4988 -60.9397 59.7877 65.8847 -57.1274 -176.696 -171.6139 65.374 -54.1946 -177.116 61.7497 -59.3357 60.3885 -60.7458 178.1688 -30.2682 149.7468 -151.7012 28.3139 89.4266 -90.5584 29.9439 -149.9894 -150.0706 29.9961 -179.9238 0.4114 0.0065 -179.6583 179.929 1.1378 -0.0014 -178.7925 179.9827 -0.0095 -0.3477 179.6601 -0.0009 -179.7425 178.8429 -0.8988 0.0336 -179.9846 -179.9743 0.0075 179.9798 -0.0022 -0.2804 179.7376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">137</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= 5566 LenP2D= 18884.</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= 4.05D-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 9 out of a maximum of 137</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">0.00268 0.00680 0.00847 0.00867 0.01053 0.01912 0.02123 0.02145 0.02158 0.02160 0.02164 0.02187 0.02200 0.02240 0.02249 0.02302 0.02375 0.03509 0.04615 0.06464 0.07038 0.07211 0.07524 0.07641 0.10367 0.13277 0.14428 0.15561 0.15963 0.16000 0.16000 0.16001 0.16005 0.16014 0.16093 0.16150 0.17015 0.18263 0.18983 0.21825 0.23479 0.23577 0.24390 0.24745 0.24953 0.25335 0.28313 0.29505 0.32266 0.33305 0.33902 0.34031 0.34073 0.34091 0.34151 0.34199 0.34237 0.34962 0.35223 0.35298 0.35553 0.35825 0.36633 0.40639 0.42564 0.43320 0.43984 0.46523 0.49337 0.49784 0.51779 0.52731 0.52852 0.54079 0.89625</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.95967791D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00187027 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">2.39248 2.66988 1.86471 2.62794 1.87935 2.76793 2.79154 2.78822 2.90893 2.12897 2.09487 2.83537 2.69251 2.68730 2.63984 2.07367 2.07951 2.11861 2.08688 2.08712 2.11856 2.08876 2.66442 2.06717 2.69324 2.66161 2.06659 1.95706 1.90149 1.98975 1.95362 1.96270 2.01286 1.96540 1.89205 1.86799 1.87011 1.84614 2.13264 2.10189 2.04865 2.04734 2.15884 2.07699 2.09351 2.05426 2.13541 1.90982 1.96922 1.90543 1.90447 1.88754 1.88557 1.90746 1.98399 1.92117 1.88006 1.88183 1.88629 2.10954 2.10533 2.06832 2.19491 1.97923 2.10905 2.09039 2.12305 2.06973 2.09644 2.09986 2.08688 -0.01077 3.13120 -0.00045 3.14081 -1.15278 0.99807 3.03449 2.87797 -1.25437 0.78205 1.02748 -1.09631 3.09017 -3.00786 1.15154 -0.94517 -3.04898 1.13340 -0.98536 0.96766 -1.13314 3.03129 0.04567 -3.09929 -2.15593 0.98230 2.15357 -0.99139 -0.01579 3.13199 3.12911 -0.00629 -3.13373 0.00570 0.00197 3.14141 3.13405 -0.01032 -0.00125 3.13756 3.13995 -0.00205 0.00062 -3.14137 0.00058 3.14015 -3.13829 0.00128 0.00066 -3.14059 -3.14057 0.00136 3.14132 -0.00061 0.00169 -3.14024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00008 0.00010 0.00002 0.00011 0.00010 0.00012 0.00011 0.00009 0.00009 -0.00006 0.00000 -0.00017 0.00007 0.00010 -0.00012 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00011 0.00001 0.00006 0.00003 0.00000 0.00001 -0.00011 -0.00004 0.00004 0.00000 -0.00007 0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00001 -0.00005 0.00002 0.00005 0.00003 0.00003 -0.00009 0.00006 0.00010 -0.00008 -0.00002 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00002 0.00001 0.00003 0.00012 0.00007 0.00029 0.00018 0.00018 0.00000 -0.00003 -0.00005 -0.00004 -0.00004 0.00005 -0.00010 -0.00003 0.00001 -0.00002 -0.00008 -0.00001 -0.00002 -0.00004 -0.00011 0.00004 -0.00003 0.00005 -0.00002 0.00011 -0.00004 -0.00019 0.00004 -0.00002 -0.00038 0.00007 -0.00003 -0.00001 0.00030 0.00010 -0.00024 0.00016 0.00008 0.00010 -0.00005 -0.00005 0.00009 0.00002 -0.00011 -0.00007 -0.00007 -0.00003 0.00002 0.00008 0.00008 -0.00006 0.00002 -0.00013 0.00002 0.00010 0.00005 0.00001 -0.00016 0.00015 0.00011 -0.00004 -0.00007 -0.00003 0.00011 -0.00009 -0.00001 -0.00004 0.00005 0.00023 0.00019 -0.00015 -0.00014 -0.00044 -0.00070 -0.00055 -0.00027 -0.00054 -0.00039 -0.00030 -0.00023 -0.00026 -0.00044 -0.00036 -0.00040 0.00011 0.00011 0.00012 0.00035 0.00036 0.00037 -0.00113 -0.00247 -0.00093 -0.00228 -0.00119 -0.00253 -0.00001 0.00014 0.00131 0.00146 0.00010 -0.00028 -0.00004 -0.00043 -0.00023 -0.00007 -0.00007 0.00009 0.00004 0.00009 0.00045 0.00050 0.00014 0.00019 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00010 -0.00009 -0.00015 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00019 0.00031 0.00006 0.00018 0.00022 0.00015 0.00028 0.00020 0.00033 -0.00013 0.00002 -0.00066 0.00028 0.00026 -0.00033 0.00007 -0.00002 -0.00003 -0.00008 0.00000 -0.00005 -0.00004 -0.00024 0.00004 0.00020 0.00005 0.00001 -0.00002 -0.00087 -0.00015 0.00021 -0.00005 -0.00002 0.00031 -0.00058 0.00032 0.00011 -0.00016 -0.00005 0.00007 -0.00002 0.00006 0.00012 -0.00018 0.00005 -0.00037 0.00032 -0.00023 -0.00001 -0.00033 0.00030 0.00001 0.00027 -0.00043 0.00008 -0.00025 0.00003 0.00035 0.00025 0.00020 -0.00057 0.00038 0.00051 -0.00048 -0.00003 -0.00018 0.00046 -0.00029 -0.00007 -0.00007 0.00014 0.00085 0.00074 -0.00036 -0.00026 -0.00175 -0.00106 -0.00144 -0.00174 -0.00105 -0.00143 -0.00037 -0.00059 -0.00069 -0.00025 -0.00047 -0.00057 0.00052 0.00073 0.00054 0.00059 0.00080 0.00061 0.00359 0.00362 0.00294 0.00296 0.00292 0.00294 -0.00219 -0.00164 -0.00221 -0.00167 0.00027 -0.00021 -0.00025 -0.00073 -0.00065 -0.00080 -0.00010 -0.00025 0.00022 0.00034 0.00073 0.00085 0.00035 0.00016 0.00050 0.00031 0.00011 0.00001 0.00000 -0.00009 -0.00035 -0.00025 -0.00017 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00016 0.00031 0.00008 0.00030 0.00030 0.00044 0.00046 0.00037 0.00034 -0.00016 -0.00003 -0.00070 0.00024 0.00031 -0.00043 0.00004 -0.00001 -0.00005 -0.00016 -0.00001 -0.00007 -0.00008 -0.00035 0.00008 0.00017 0.00009 -0.00002 0.00009 -0.00091 -0.00034 0.00025 -0.00007 -0.00040 0.00038 -0.00061 0.00031 0.00041 -0.00006 -0.00029 0.00023 0.00006 0.00016 0.00006 -0.00022 0.00014 -0.00036 0.00022 -0.00030 -0.00008 -0.00036 0.00032 0.00009 0.00035 -0.00048 0.00010 -0.00038 0.00005 0.00046 0.00030 0.00021 -0.00073 0.00052 0.00063 -0.00052 -0.00010 -0.00020 0.00058 -0.00037 -0.00008 -0.00011 0.00019 0.00108 0.00093 -0.00050 -0.00040 -0.00218 -0.00176 -0.00199 -0.00201 -0.00159 -0.00182 -0.00067 -0.00081 -0.00095 -0.00068 -0.00083 -0.00096 0.00062 0.00084 0.00066 0.00094 0.00116 0.00098 0.00247 0.00115 0.00200 0.00068 0.00173 0.00041 -0.00220 -0.00151 -0.00090 -0.00021 0.00037 -0.00050 -0.00029 -0.00116 -0.00087 -0.00086 -0.00017 -0.00016 0.00027 0.00043 0.00118 0.00134 0.00049 0.00035 0.00048 0.00034 0.00014 0.00003 -0.00001 -0.00012 -0.00045 -0.00034 -0.00032 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.39264 2.67019 1.86479 2.62824 1.87964 2.76838 2.79200 2.78859 2.90927 2.12881 2.09484 2.83467 2.69275 2.68761 2.63941 2.07371 2.07950 2.11856 2.08672 2.08711 2.11849 2.08868 2.66407 2.06725 2.69341 2.66170 2.06658 1.95716 1.90058 1.98941 1.95387 1.96264 2.01245 1.96579 1.89145 1.86831 1.87052 1.84608 2.13234 2.10212 2.04871 2.04749 2.15890 2.07677 2.09365 2.05391 2.13563 1.90952 1.96913 1.90507 1.90479 1.88763 1.88592 1.90698 1.98409 1.92079 1.88011 1.88228 1.88660 2.10974 2.10460 2.06884 2.19554 1.97870 2.10895 2.09019 2.12363 2.06936 2.09636 2.09975 2.08707 -0.00969 3.13212 -0.00095 3.14041 -1.15496 0.99630 3.03249 2.87596 -1.25596 0.78023 1.02681 -1.09712 3.08921 -3.00854 1.15071 -0.94614 -3.04836 1.13424 -0.98470 0.96860 -1.13198 3.03227 0.04813 -3.09814 -2.15393 0.98298 2.15530 -0.99098 -0.01799 3.13049 3.12820 -0.00651 -3.13336 0.00520 0.00169 3.14025 3.13318 -0.01118 -0.00142 3.13740 3.14022 -0.00161 0.00180 -3.14003 0.00107 3.14051 -3.13781 0.00163 0.00080 -3.14056 -3.14058 0.00124 3.14087 -0.00095 0.00137 -3.14045</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">0.000171 0.000045 0.006797 0.001870</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.825550e-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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">6 12 26 14 27 5 9 10 6 15 16 7 8 11 12 17 18 19 20 21 22 23 13 24 14 14 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.266 1.4128 0.9868 1.3906 0.9945 1.4647 1.4772 1.4755 1.5393 1.1266 1.1086 1.5004 1.4248 1.4221 1.3969 1.0973 1.1004 1.1211 1.1043 1.1045 1.1211 1.1053 1.41 1.0939 1.4252 1.4085 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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">12 14 5 5 9 4 4 4 6 6 15 1 1 5 6 6 8 7 7 12 4 4 4 18 18 19 4 4 4 21 21 22 7 7 13 2 2 8 11 11 14 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 9 10 10 6 15 16 15 16 16 5 7 7 8 11 11 12 17 17 18 19 20 19 20 20 21 22 23 22 23 23 13 24 24 8 14 14 14 25 25 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">112.1315 108.9473 114.0043 111.9341 112.4547 115.3283 112.6093 108.4068 107.0282 107.1493 105.776 122.1911 120.4295 117.379 117.3038 123.6924 119.0028 119.9494 117.7005 122.35 109.4248 112.8278 109.1733 109.1181 108.1482 108.0354 109.2894 113.6745 110.075 107.7197 107.8207 108.0766 120.8676 120.6265 118.5058 125.7591 113.4013 120.8396 119.7708 121.642 118.5871 120.1173 120.313 119.5697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">26 26 27 27 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 15 15 16 16 1 1 5 5 6 6 11 11 6 6 8 8 7 7 17 17 7 7 24 24 2 2 8 8 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">12 12 14 14 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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="55">8 14 12 13 6 15 16 6 15 16 18 19 20 18 19 20 21 22 23 21 22 23 1 7 1 7 1 7 8 11 8 11 12 17 12 17 13 24 13 24 2 14 2 14 14 25 14 25 3 13 3 13 3 12 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-0.6174 179.4043 -0.0256 179.9551 -66.0494 57.185 173.8633 164.8956 -71.87 44.8083 58.8704 -62.8137 177.0535 -172.3376 65.9783 -54.1545 -174.6939 64.9388 -56.4569 55.4431 -64.9243 173.6801 2.6165 -177.5765 -123.5256 56.2814 123.3903 -56.8027 -0.9048 179.4499 179.2847 -0.3606 -179.5495 0.3267 0.1131 179.9893 179.568 -0.5913 -0.0716 179.7691 179.9059 -0.1173 0.0357 -179.9875 0.0331 179.9175 -179.8109 0.0735 0.038 -179.9428 -179.9415 0.0777 179.9845 -0.0347 0.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.5161" y3="1.3819" z3="1.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.2778"
                                 y3="1.7518"
                                 z3="-0.4167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1445"
                                 y3="-0.8887"
                                 z3="-0.4084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.5285"
                                 y3="-0.0139"
                                 z3="-0.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.2869"
                                 y3="-0.7108"
                                 z3="0.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.2344" y3="0.3105" z3="0.6211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1989"
                                 y3="-0.0054"
                                 z3="0.3454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0652"
                                 y3="1.0329"
                                 z3="0.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3140"
                                 y3="0.9063"
                                 z3="-1.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.5825"
                                 y3="-0.9743"
                                 z3="-0.4284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5967"
                                 y3="-1.3225"
                                 z3="0.3571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4043"
                                 y3="0.7376"
                                 z3="-0.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9357"
                                 y3="-1.6177"
                                 z3="0.1011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8394"
                                 y3="-0.5877"
                                 z3="-0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9446"
                                 y3="-1.3078"
                                 z3="-0.6234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4373"
                                 y3="-1.3705"
                                 z3="1.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7250"
                                 y3="2.0645"
                                 z3="0.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.6409"
                                 y3="1.7335"
                                 z3="-0.9772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.9241"
                                 y3="0.3935"
                                 z3="-2.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.2617"
                                 y3="1.3810"
                                 z3="-1.5020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.5272"
                                 y3="-0.4566"
                                 z3="-0.6289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3317"
                                 y3="-1.5858"
                                 z3="-1.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7670"
                                 y3="-1.6440"
                                 z3="0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0820"
                                 y3="-2.1403"
                                 z3="0.5756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2694"
                                 y3="-2.6517"
                                 z3="0.1102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.8008"
                                 y3="2.5985"
                                 z3="-0.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.6250"
                                 y3="-0.0576"
                                 z3="-0.5672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.058077 0.000000 6.295861 2.779115 0.000000 2.752919 7.038569 7.728720 0.000000 2.413827 6.119518 6.465455 1.462371 0.000000 1.229150 4.849157 5.606293 2.427616 1.517817 0.000000 2.349258 3.626041 4.112930 3.754355 2.586524 1.493369 0.000000 2.812811 2.381426 3.664019 4.715520 3.781019 2.467786 1.375774 0.000000 3.015239 6.694152 7.714248 1.462423 2.402471 2.840533 3.952406 4.573209 0.000000 4.178183 8.319620 8.727443 1.462457 2.402645 3.736567 4.939567 6.016326 2.402512 0.000000 3.523083 4.151913 3.655278 4.352235 2.950505 2.467653 1.375912 2.416129 4.769459 5.249987 0.000000 4.185745 1.362172 2.394353 5.980510 4.925482 3.746836 2.382273 1.394946 5.817417 7.198329 2.789780 0.000000 4.692577 3.663725 2.381140 5.698382 4.320814 3.746717 2.382366 2.789898 5.972830 6.571245 1.394848 2.416040 0.000000 4.957184 2.394088 1.362310 6.393943 5.142542 4.244030 2.750661 2.416057 6.420344 7.436829 2.415866 1.394902 1.394788 0.000000 3.252050 6.056182 6.107291 2.110239 1.096298 2.161495 2.688756 3.879377 2.670803 2.666039 2.723931 4.827808 3.959503 4.860092 0.000000 2.903112 6.684946 6.767911 2.112226 1.096156 2.120107 3.061218 4.364016 3.361352 2.659265 3.122199 5.428026 4.490759 5.479356 1.786240 0.000000 2.575741 2.619994 4.544881 4.737812 4.098221 2.684252 2.151759 1.086284 4.399147 6.137222 3.400486 2.154465 3.876173 3.400538 4.358706 4.776825 0.000000 2.434976 5.945209 7.296651 2.145791 2.749045 2.560807 3.582947 3.920358 1.093699 3.376858 4.647746 5.206469 5.773954 6.007533 3.139986 3.736243 3.544444 0.000000 3.686939 6.570160 7.382123 2.132250 2.662507 3.210403 3.991050 4.600077 1.096731 2.727675 4.627575 5.682204 5.704389 6.162418 2.460914 3.686108 4.572358 1.775712 0.000000 3.819755 7.626233 8.775631 2.106858 3.357869 3.849425 5.023141 5.571164 1.096865 2.608250 5.862526 6.829351 7.068939 7.490259 3.656574 4.198821 5.277015 1.739731 1.769418 0.000000 4.758814 9.080203 9.683858 2.113463 3.361826 4.536416 5.825896 6.796914 2.665504 1.095752 6.262917 8.034366 7.587880 8.380788 3.682335 3.653159 6.778856 3.639860 3.112035 2.395948 0.000000 4.771764 8.356410 8.551738 2.134142 2.701281 4.109913 5.073581 6.158745 2.693176 1.096247 5.207148 7.215915 6.422836 7.329986 2.497476 3.061543 6.388754 3.739345 2.558520 2.974290 1.777280 0.000000 4.501562 8.772038 8.981642 2.112870 2.656592 4.042299 5.229779 6.425518 3.361682 1.095730 5.373683 7.578874 6.710286 7.701145 3.027469 2.440445 6.635350 4.228142 3.732343 3.618866 1.756678 1.777121 0.000000 3.846637 5.236541 4.516421 4.106245 2.650376 2.708600 2.165570 3.408685 4.790726 4.756267 1.084976 3.874385 2.137609 3.389007 2.366418 2.531227 4.309774 4.895455 4.657914 5.846868 5.825450 4.679376 4.713816 0.000000 5.629265 4.548110 2.625474 6.373331 4.953919 4.616521 3.368263 3.876430 6.752971 7.074765 2.150734 3.403040 1.086552 2.158166 4.483529 4.975863 4.962706 6.672590 6.415874 7.843285 8.133370 6.834310 7.114896 2.450961 0.000000 4.739393 0.972584 3.737247 6.852738 6.099667 4.745122 3.751484 2.384199 6.400217 8.202472 4.557721 1.914691 4.330632 3.193930 6.151274 6.734465 2.192443 5.542494 6.373930 7.254265 8.874239 8.320839 8.712392 5.628171 5.299568 0.000000 6.538075 2.260869 0.973049 8.166786 6.988316 5.990002 4.519505 3.780993 8.023884 9.254062 4.322210 2.393011 3.180074 1.906744 6.687735 7.372521 4.487338 7.494628 7.717812 9.050793 10.160225 9.115880 9.575955 5.272521 3.568904 3.227744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6757936 0.3214971 0.2909639</array>
                  </module>
               </module>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.13248 0.85918 0.97363 0.86027 1.34660 1.07335 0.97118 0.41556 0.23421 0.31064 1.13217 0.85959 0.93839 0.88388 1.18669 0.99550 1.31721 0.40979 0.20791 0.52186 1.13224 0.85948 0.94808 0.88536 1.02269 1.16623 1.29385 0.24298 0.35294 0.50197 1.15938 0.83087 0.83740 0.72505 0.91861 0.99076 1.11054 0.07536 0.12636 0.26198 1.17425 0.81408 0.73321 0.64347 0.83698 0.90136 0.94193 0.06731 0.13287 0.21955 1.17456 0.81369 0.79033 0.36084 0.93901 0.84191 0.70823 0.06876 0.09781 0.15124 1.17425 0.81384 0.75605 0.39000 0.91291 0.93486 0.81188 -0.09738 -0.32096 0.18822 1.17424 0.81397 0.74258 0.56353 0.90745 0.95148 0.81180 0.13144 0.24708 0.24448 1.17423 0.81429 0.73328 0.69199 0.95633 0.90055 0.84959 0.24134 0.16502 0.13695 1.17425 0.81428 0.73559 0.67525 0.87524 0.88490 0.94002 0.15370 0.17126 0.21232 1.17430 0.81401 0.74896 0.54413 0.93025 0.94012 0.78311 0.08629 0.10501 0.24991 1.17427 0.81394 0.76756 0.26709 0.89026 0.85339 0.85606 0.03816 -0.05485 0.21047 1.17430 0.81406 0.74852 0.52792 0.91942 0.93742 0.79176 0.03905 0.15821 0.23550 1.17432 0.81396 0.77505 0.27073 0.79766 0.94846 0.84019 0.00535 0.04282 0.18345 0.51782 0.26752 0.51361 0.23942 0.51378 0.22369 0.51599 0.21876 0.51797 0.29660 0.51632 0.25459 0.51640 0.24899 0.51869 0.29495 0.51704 0.25394 0.52113 0.22650 0.51445 0.22582 0.48527 0.13587 0.48531 0.13324</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6027 -0.3681 -2.2578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.4034 -75.4668 -86.9265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.4075 -5.3112 -6.5930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4711 6.4654 -4.9943 -14.4075 -5.3112 -6.5930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.4448 19.3422 10.3432 -23.2478 11.6164 -19.3122 -10.8007 -2.2303 -0.3630 -8.7924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3710.3098 -578.5204 -275.6671 -111.9179 -13.6810 -31.0400 -15.7821 36.5690 6.3597 -766.0231 -705.3126 -168.6956 -40.6643 3.5337 -3.1622</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="1.420706"
                                 y3="1.7982"
                                 z3="0.004778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.729704"
                                 y3="1.588468"
                                 z3="0.286562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.352057"
                                 y3="-1.01845"
                                 z3="0.113474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.622073"
                                 y3="-0.006724"
                                 z3="-0.171376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.246624"
                                 y3="-0.509623"
                                 z3="-0.197113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.150587"
                                 y3="0.563399"
                                 z3="-0.067117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.274021"
                                 y3="0.093834"
                                 z3="-0.031893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.286409"
                                 y3="1.087133"
                                 z3="0.104202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.975476"
                                 y3="0.836367"
                                 z3="-1.331753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.599845"
                                 y3="-1.087492"
                                 z3="0.058599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.656471"
                                 y3="-1.273061"
                                 z3="-0.118929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.630795"
                                 y3="0.710653"
                                 z3="0.152584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.014597"
                                 y3="-1.648719"
                                 z3="-0.070587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009115"
                                 y3="-0.66062"
                                 z3="0.064918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.019465"
                                 y3="-1.102176"
                                 z3="-1.127981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.115803"
                                 y3="-1.214602"
                                 z3="0.648339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.967374"
                                 y3="2.13503"
                                 z3="0.16965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.296658"
                                 y3="1.701352"
                                 z3="-1.37592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.925984"
                                 y3="0.280739"
                                 z3="-2.304245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.005658"
                                 y3="1.213669"
                                 z3="-1.205591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.608511"
                                 y3="-0.650372"
                                 z3="0.165109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.640511"
                                 y3="-1.841577"
                                 z3="-0.769987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.361705"
                                 y3="-1.621271"
                                 z3="0.996741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.098516"
                                 y3="-2.057141"
                                 z3="-0.227677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.322971"
                                 y3="-2.695784"
                                 z3="-0.137716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.44627"
                                 y3="2.531166"
                                 z3="0.355022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.902137"
                                 y3="-0.195696"
                                 z3="0.211108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.162375 0.000000 6.424183 2.685760 0.000000 2.852156 7.536774 8.043101 0.000000 2.459460 6.352356 6.625554 1.464728 0.000000 1.266044 4.999310 5.728347 2.538533 1.539341 0.000000 2.403811 3.778504 4.229502 3.899886 2.597135 1.500413 0.000000 2.800709 2.500857 3.719108 5.036433 3.888797 2.498519 1.424814 0.000000 3.039455 7.909134 8.653140 1.477218 2.467392 3.107059 4.505465 5.460063 0.000000 4.293837 8.751806 8.952336 1.475461 2.436589 3.826045 5.015803 6.275273 2.454414 0.000000 3.709799 4.218713 3.711630 4.462319 3.002817 2.576961 1.422057 2.452983 5.232166 5.262585 0.000000 4.197531 1.412838 2.440096 6.302217 5.039899 3.790621 2.443130 1.396944 6.772140 7.451464 2.811903 0.000000 4.867056 3.680833 2.427929 5.871827 4.412659 3.861589 2.463249 2.836494 6.606601 6.639466 1.409951 2.448703 0.000000 5.066826 2.372082 1.390645 6.667538 5.264434 4.338062 2.838893 2.454363 7.278474 7.620927 2.437995 1.425202 1.408463 0.000000 3.170778 6.503341 6.491881 2.164130 1.126604 2.157434 2.809257 4.152126 2.761422 2.840167 2.864964 5.152778 4.206001 5.186965 0.000000 3.158212 6.492922 6.492902 2.097558 1.108557 2.145881 2.808198 4.143563 3.403766 2.556250 2.877085 5.146122 4.214916 5.187684 1.782480 0.000000 2.417347 2.818309 4.626411 5.076065 4.178336 2.647989 2.165143 1.097340 5.326585 6.433576 3.434389 2.190003 3.933338 3.463428 4.591793 4.577681 0.000000 2.331288 7.221244 8.253391 2.115264 2.716720 2.759261 4.140081 4.855155 1.100428 3.396143 5.104350 6.201009 6.413759 6.886051 3.090706 3.740967 4.556187 0.000000 3.729703 8.187307 8.721194 2.173506 2.808011 3.575956 4.778970 5.798269 1.121121 2.812326 5.309312 7.015140 6.633441 7.388822 2.632654 3.772341 5.788221 1.809966 0.000000 3.828648 8.869811 9.710258 2.115010 3.405735 4.071921 5.523278 6.428194 1.104331 2.656727 6.278882 7.772585 7.665864 8.328490 3.779750 4.205332 6.198170 1.785364 1.800859 0.000000 4.853753 9.603615 9.967501 2.115051 3.384272 4.626041 5.932692 7.110735 2.667919 1.104457 6.302255 8.350971 7.691815 8.618215 3.841544 3.570837 7.141481 3.640060 3.129788 2.391004 0.000000 4.920912 9.107250 9.073275 2.182255 2.798746 4.296219 5.333218 6.668577 2.815890 1.121095 5.367038 7.761244 6.694536 7.785147 2.746771 2.962920 6.938638 3.837374 2.714539 3.107670 1.797331 0.000000 4.618035 8.733710 8.779135 2.125634 2.671070 4.026892 5.048725 6.327185 3.407499 1.105325 5.152481 7.419268 6.465073 7.491338 3.204683 2.308861 6.572136 4.219440 3.834581 3.647168 1.785717 1.802109 0.000000 4.082386 5.311326 4.582889 4.077111 2.647663 2.828403 2.191759 3.451756 4.962075 4.613473 1.093898 3.905692 2.157947 3.419541 2.326489 2.355148 4.343765 5.066838 4.942401 5.977839 5.700292 4.579332 4.456901 0.000000 5.850753 4.529208 2.644567 6.525007 5.065968 4.763703 3.462855 3.929815 7.319307 7.109889 2.191282 3.432615 1.093593 2.157255 4.730429 4.744945 5.026817 7.242112 7.252791 8.374544 8.196574 7.044112 6.864872 2.505905 0.000000 4.934305 0.986762 3.671317 7.528575 6.477676 5.018107 4.019136 2.610199 7.797427 8.827372 4.741281 2.005055 4.438724 3.234619 6.728650 6.712188 2.517183 7.010837 8.153910 8.695193 9.599338 9.261887 8.866736 5.827316 5.368947 0.000000 6.632989 2.136243 0.994507 8.534879 7.167286 6.106481 4.643527 3.838042 9.069597 9.544958 4.392644 2.446199 3.244768 1.954752 7.107984 7.104986 4.573441 8.563743 9.191828 10.107312 10.520578 9.733119 9.405757 5.353881 3.608908 3.094517 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8257398 0.2907959 0.2573145</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= 163 163 163 163 163 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="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= 5498 LenP2D= 18485.</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= 4.79D-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= 162 162 162 163 163 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">-668.107639408290</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.204004991567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096365583277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.301665496707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097660505140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.440270171907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.861395324800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.157066804008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.716796632101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.377995515995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220928711987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.388196101180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010200585185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.388832760970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636659790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389113041178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280280208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389119330880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006289702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389131758859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012427980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389131615984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389131985258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389131992001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389132019623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389132020572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389132020588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.389132020581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-668.389132021</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">6.663258971419e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.318676867911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.105561889228e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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">-2.37120077e-01 -1.44811078e-01 -8.88272454e-01</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">0.015904419 0.043132518 0.019148426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036475572 0.006806324 -0.008744385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018143138 -0.015402271 -0.002886713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005539644 0.000818872 0.004946875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007093828 0.011083678 0.003394594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025170101 -0.024514617 -0.007642753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048971342 0.003585247 0.005322772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018190430 0.007700390 -0.003130322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008425817 0.011793514 -0.002032864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006461936 0.002113789 0.008607055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016165957 -0.025312154 -0.003457018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033704377 0.003514962 0.007001530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339854 -0.013007420 0.002664234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002784464 -0.007774272 0.001121206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008089042 -0.010051924 -0.008477441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352132 -0.006692218 0.004669155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005817769 0.005783145 0.002082393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004604681 0.000951781 0.005430618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005543300 -0.006541254 -0.013445813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005920345 0.000090278 -0.000675247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003865188 0.003975096 -0.002091978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358070 -0.009777647 -0.012325045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625463 -0.004033193 0.005096306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005462028 -0.002497669 0.000545452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006138493 -0.003099190 -0.000611627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243540 0.014543582 -0.000668108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014382435 0.012810653 -0.003841303</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048971342</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012819893</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">-668.414367146837</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414444548291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077401455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443245551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001302741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414445245754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414442983035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002262719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443068759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443073950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443193360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443199749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443200348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443200384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414443200383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-668.414443200</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.652366299449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.273015332151e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083511255219e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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">-18.819058 -18.804511 -18.750418 -13.990030 -9.986891 -9.985296 -9.984915 -9.932072 -9.924943 -9.923620 -9.923013 -9.920152 -9.910697 -9.898432 -1.002746 -0.976443 -0.946113 -0.836516 -0.793217 -0.706298 -0.695832 -0.661988 -0.631470 -0.596305 -0.588587 -0.541183 -0.520351 -0.509042 -0.474120 -0.448646 -0.432830 -0.423828 -0.409383 -0.401697 -0.394278 -0.392432 -0.371155 -0.365815 -0.359156 -0.340543 -0.338590 -0.332746 -0.327948 -0.324843 -0.318304 -0.312310 -0.310066 -0.289107 -0.229827 -0.204739 -0.201206 -0.158199 -0.090773 -0.045574 0.000587 0.002589 0.057613 0.070083 0.087217 0.104516 0.106035 0.106926 0.118243 0.130769 0.136225 0.150645 0.158887 0.162794 0.163785 0.171237 0.179208 0.190520 0.197205 0.205073 0.215569 0.224712 0.237994 0.246053 0.254123 0.259020 0.269992 0.282301 0.296816 0.302082 0.313779 0.315932 0.321463 0.329970 0.340170 0.343783 0.351028 0.364148 0.367960 0.380521 0.387871 0.390468 0.393732 0.404052 0.408863 0.423837 0.431300 0.458518 0.465725 0.478074 0.493826 0.509614 0.518032 0.549081 0.572650 0.588840 0.614188 0.636141 0.641748 0.658690 0.661556 0.700394 0.719643 0.730363 0.753561 0.757222 0.819983 0.828105 0.838524 0.844118 0.853567 0.878224 0.931317 0.931652 0.936081 0.955316 0.970238 0.979191 1.025969 1.029347 1.049833 1.067656 1.088968 1.105928 1.117254 1.131447 1.142697 1.154766 1.169918 1.224215 1.260940 1.322673 1.363563 1.430600 1.523539 1.672139 1.682823 1.734795 22.272700 22.490655 22.542372 22.557132 22.588329 22.603161 22.624793 22.668361 22.700832 22.767409 31.543587 41.489352 41.510920 41.549192</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">29.117344 29.116731 29.117085 22.049744 15.955669 15.955653 15.955417 15.956276 15.953625 15.954697 15.953546 15.954418 15.957732 15.957477 2.490848 2.694493 2.604690 1.793093 1.597864 1.749936 1.707944 1.617004 1.426608 1.600700 1.734421 1.563042 1.552141 1.792287 1.624460 1.446415 1.425297 1.050198 1.359667 1.309482 1.291971 1.539275 1.264953 1.781547 1.609730 1.993045 1.188604 1.776551 1.949478 1.507504 1.387222 1.317503 1.885025 1.667476 1.477379 1.875367 2.332924 1.676759 1.858051 1.545895 1.926034 1.598199 1.645502 1.185684 1.629797 1.858472 1.421842 1.570269 1.440821 1.435670 1.263939 1.459207 1.652889 1.573503 1.329893 1.446479 1.648932 1.328389 1.238850 1.401318 1.345401 1.570405 1.265069 2.165369 1.479148 1.324963 1.601612 1.460646 1.361103 1.214798 1.732033 1.565832 1.409327 1.463646 1.294901 2.006611 2.204067 2.100197 1.684195 2.458244 1.808195 1.932882 1.594962 2.097980 2.096035 1.708930 2.510206 2.291649 2.240617 1.670609 1.603350 2.200204 2.644931 2.366385 2.094622 2.699746 2.919701 2.676932 2.560279 2.268033 2.412914 2.389791 2.507735 2.552613 2.306848 2.507811 2.695760 2.413983 2.849740 2.993998 2.759209 2.872926 2.829985 2.812545 2.957365 2.884568 2.880517 2.932459 2.672569 2.637168 2.876029 2.899322 2.724385 2.722120 2.741556 2.597952 2.689885 2.830209 2.812928 2.596451 2.587142 2.782888 2.952507 2.999335 3.905481 5.163030 4.994060 5.093384 57.408838 57.414504 57.388868 57.405587 57.401000 57.397675 57.399691 57.390046 57.397571 57.382006 80.070902 105.846311 105.845029 105.844570</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.652366299449D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1322S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T21:14:34.000+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">-0.177093 -0.452998 -0.405814 -0.036308 -0.465018 0.053611 0.436330 -0.588052 -0.663579 -0.636824 -0.376075 0.183645 -0.346159 0.148002 0.214660 0.246969 0.262526 0.265241 0.185435 0.229087 0.234615 0.186366 0.229022 0.252371 0.259729 0.378859 0.381451</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">-9.98530 -9.98491 -9.93207 -9.92494 -9.92362 -9.92301 -9.92015 -9.91070 -9.89843 -1.00275 -0.97644 -0.94611 -0.83652 -0.79322 -0.70630 -0.69583 -0.66199 -0.63147 -0.59630 -0.58859 -0.54118 -0.52035 -0.50904 -0.47412 -0.44865 -0.43283 -0.42383 -0.40938 -0.40170 -0.39428 -0.39243 -0.37116 -0.36581 -0.35916 -0.34054 -0.33859 -0.33275 -0.32795 -0.32484 -0.31830 -0.31231 -0.31007 -0.28911 -0.22983 -0.20474 -0.20121 -0.15820</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.09077 -0.04557 0.00059 0.00259 0.05761 0.07008 0.08722 0.10452 0.10603 0.10693 0.11824 0.13077 0.13622 0.15065 0.15889 0.16279 0.16378 0.17124 0.17921 0.19052 0.19721 0.20507 0.21557 0.22471 0.23799 0.24605 0.25412 0.25902 0.26999 0.28230 0.29682 0.30208 0.31378 0.31593 0.32146 0.32997 0.34017 0.34378 0.35103 0.36415 0.36796 0.38052 0.38787 0.39047 0.39373 0.40405 0.40886 0.42384 0.43130 0.45852 0.46573 0.47807 0.49383 0.50961 0.51803 0.54908 0.57265 0.58884 0.61419 0.63614 0.64175 0.65869 0.66156 0.70039 0.71964 0.73036 0.75356 0.75722 0.81998 0.82811 0.83852 0.84412 0.85357 0.87822 0.93132 0.93165 0.93608 0.95532 0.97024 0.97919 1.02597 1.02935 1.04983 1.06766 1.08897 1.10593 1.11725 1.13145 1.14270 1.15477 1.16992 1.22422 1.26094 1.32267 1.36356 1.43060 1.52354 1.67214 1.68282 1.73480 22.27270 22.49066 22.54237 22.55713 22.58833 22.60316 22.62479 22.66836 22.70083 22.76741 31.54359 41.48935 41.51092 41.54919</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">-18.81906 -18.80451 -18.75042 -13.99003 -9.98689 -9.98530 -9.98491 -9.93207 -9.92494 -9.92362 -9.92301 -9.92015 -9.91070 -9.89843 -1.00275 -0.97644 -0.94611 -0.83652 -0.79322 -0.70630 -0.69583 -0.66199 -0.63147 -0.59630 -0.58859 -0.54118 -0.52035 -0.50904 -0.47412 -0.44865 -0.43283 -0.42383 -0.40938 -0.40170 -0.39428 -0.39243 -0.37116 -0.36581 -0.35916 -0.34054 -0.33859 -0.33275 -0.32795 -0.32484 -0.31830 -0.31231 -0.31007 -0.28911 -0.22983 -0.20474 -0.20121 -0.15820 -0.09077 -0.04557 0.00059 0.00259 0.05761 0.07008 0.08722 0.10452 0.10603 0.10693 0.11824 0.13077 0.13622 0.15065 0.15889 0.16279 0.16378 0.17124 0.17921 0.19052 0.19721 0.20507 0.21557 0.22471 0.23799 0.24605 0.25412 0.25902 0.26999 0.28230 0.29682 0.30208 0.31378 0.31593 0.32146 0.32997 0.34017 0.34378 0.35103 0.36415 0.36796 0.38052 0.38787 0.39047 0.39373 0.40405 0.40886 0.42384 0.43130 0.45852 0.46573 0.47807 0.49383 0.50961 0.51803 0.54908 0.57265 0.58884 0.61419 0.63614 0.64175 0.65869 0.66156 0.70039 0.71964 0.73036 0.75356 0.75722 0.81998 0.82811 0.83852 0.84412 0.85357 0.87822 0.93132 0.93165 0.93608 0.95532 0.97024 0.97919 1.02597 1.02935 1.04983 1.06766 1.08897 1.10593 1.11725 1.13145 1.14270 1.15477 1.16992 1.22422 1.26094 1.32267 1.36356 1.43060 1.52354 1.67214 1.68282 1.73480 22.27270 22.49066 22.54237 22.55713 22.58833 22.60316 22.62479 22.66836 22.70083 22.76741 31.54359 41.48935 41.51092 41.54919</array>
                        <matrix cols="166"
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                                dictRef="g:orbitalcoeff"
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                           <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">5   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">6   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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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">1.13254 0.85916 0.97530 0.86983 1.33480 1.06741 0.96385 0.43959 0.22384 0.35927 1.13225 0.85955 0.93903 0.90181 1.13582 1.00781 1.32437 0.40961 0.24262 0.53881 1.13230 0.85945 0.94917 0.89787 0.99324 1.16771 1.29639 0.23525 0.37044 0.51573 1.15935 0.83095 0.82983 0.73045 0.88385 1.01672 1.11808 0.05914 0.16657 0.28859 1.17429 0.81411 0.72758 0.66975 0.81925 0.89860 0.93434 0.04335 0.15456 0.20269 1.17464 0.81373 0.79013 0.35582 0.92775 0.86250 0.66474 0.04647 0.06151 0.18597 1.17434 0.81389 0.74967 0.47502 0.89580 0.90943 0.80486 -0.09635 -0.29717 0.23022 1.17430 0.81403 0.74335 0.56873 0.90023 0.95386 0.78243 0.09613 0.21985 0.24110 1.17428 0.81433 0.73245 0.70219 0.94779 0.90132 0.82996 0.22599 0.17794 0.13516 1.17430 0.81432 0.73424 0.68186 0.88005 0.86032 0.93150 0.17221 0.15429 0.21056 1.17437 0.81402 0.74976 0.57416 0.92814 0.92511 0.76059 0.08537 0.08742 0.24740 1.17437 0.81396 0.76415 0.32581 0.85673 0.84634 0.85181 -0.00192 -0.03031 0.22325 1.17433 0.81410 0.74812 0.53832 0.90924 0.93501 0.78886 0.02782 0.15289 0.24745 1.17442 0.81398 0.77501 0.31954 0.78985 0.93507 0.81688 -0.00413 0.02404 0.19843 0.50400 0.29391 0.50952 0.25147 0.50472 0.21764 0.50915 0.21170 0.50881 0.31564 0.51349 0.26826 0.51292 0.25898 0.50901 0.30746 0.51363 0.26364 0.51771 0.23624 0.51049 0.23424 0.47641 0.14250 0.47032 0.13944</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">-0.225584 -0.491681 -0.417536 -0.083520 -0.438514 0.116732 0.340297 -0.494013 -0.641422 -0.613658 -0.346343 0.175807 -0.336149 0.156915 0.202089 0.239007 0.277643 0.279146 0.175546 0.218246 0.228102 0.183526 0.222730 0.246047 0.255266 0.381083 0.390239</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">-3.57474449e-01 -2.78015107e-01 -2.37580369e-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">-0.9086 -0.7066 -0.6039</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2998</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.5178 -78.2076 -85.4164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.0902 -4.1486 -0.1222</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1961 2.5063 -4.7024 -17.0902 -4.1486 -0.1222</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.5883 8.3582 29.4503 -31.3104 25.7009 4.0931 -2.1426 0.6204 10.9530 -9.4481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4088.8085 -639.0034 -205.7643 -167.1981 119.6698 -92.2894 21.0081 178.7347 9.2222 -835.6720 -784.5667 -157.3363 -8.6010 48.7491 -5.9128</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">-668.4144432</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.216E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.675E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6327718,1.8633819,-3.4961538,-12.7061421,-3.0843802,-0.0908728</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3574744 -0.2780151 -0.2375804</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="1.42070607"
                        y3="1.7981996"
                        z3="0.00477784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000048059 0.000079109 -0.000050037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000118237 -0.000011918 0.000023290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000083287 -0.000182889 -0.000025061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057697 0.000057723 0.000179641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000137496 -0.000121699 -0.000188570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000246388 -0.000058016 0.000169957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000320030 0.000129942 -0.000076935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000214341 -0.000058370 -0.000021703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038610 0.000054240 -0.000200798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000105971 -0.000165474 0.000026693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000253178 -0.000124462 0.000011041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000239624 0.000119849 -0.000009349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000167770 -0.000048024 0.000007520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000064567 0.000057400 0.000008802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016527 0.000009637 0.000056337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000046990 0.000000193 0.000002823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000034768 0.000002597 0.000039172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000271 -0.000003573 0.000024574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002794 -0.000012931 0.000022697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000038298 -0.000011648 0.000032098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017434 0.000032411 -0.000020509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005278 0.000025345 0.000002667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000037120 0.000024138 -0.000017306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000057805 0.000040237 -0.000020097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000051494 0.000018175 0.000018105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004183 0.000028952 -0.000015285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007539 0.000119055 0.000020231</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.72970419"
                        y3="1.58846826"
                        z3="0.2865619"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.35205737"
                        y3="-1.01845006"
                        z3="0.11347385"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.62207257"
                        y3="-0.00672391"
                        z3="-0.17137584"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.24662442"
                        y3="-0.50962279"
                        z3="-0.19711295"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15058717"
                        y3="0.56339854"
                        z3="-0.06711725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27402071"
                        y3="0.09383351"
                        z3="-0.03189303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28640887"
                        y3="1.08713274"
                        z3="0.10420226"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.97547595"
                        y3="0.83636726"
                        z3="-1.33175337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.59984471"
                        y3="-1.08749163"
                        z3="0.0585988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65647072"
                        y3="-1.2730613"
                        z3="-0.11892946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.63079537"
                        y3="0.71065312"
                        z3="0.15258442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.014597"
                        y3="-1.64871933"
                        z3="-0.07058693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00911533"
                        y3="-0.66061973"
                        z3="0.0649181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.01946504"
                        y3="-1.10217621"
                        z3="-1.12798119"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.11580301"
                        y3="-1.21460204"
                        z3="0.64833927"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96737414"
                        y3="2.13503032"
                        z3="0.16965032"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.29665837"
                        y3="1.70135165"
                        z3="-1.37591993"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.92598379"
                        y3="0.28073944"
                        z3="-2.30424488"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.00565773"
                        y3="1.21366905"
                        z3="-1.20559114"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.6085109"
                        y3="-0.65037183"
                        z3="0.16510866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.64051071"
                        y3="-1.84157714"
                        z3="-0.76998747"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.36170496"
                        y3="-1.62127143"
                        z3="0.99674145"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.09851619"
                        y3="-2.05714141"
                        z3="-0.22767746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.32297106"
                        y3="-2.6957841"
                        z3="-0.13771612"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.44626966"
                        y3="2.53116554"
                        z3="0.35502224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.90213719"
                        y3="-0.19569614"
                        z3="0.21110793"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000028132</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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="1.42071"
                        y3="1.7982"
                        z3="0.00478"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7297"
                        y3="1.58847"
                        z3="0.28656"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.35206"
                        y3="-1.01845"
                        z3="0.11347"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.62207"
                        y3="-0.00672"
                        z3="-0.17138"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.24662"
                        y3="-0.50962"
                        z3="-0.19711"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15059"
                        y3="0.5634"
                        z3="-0.06712"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.27402"
                        y3="0.09383"
                        z3="-0.03189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28641"
                        y3="1.08713"
                        z3="0.1042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.97548"
                        y3="0.83637"
                        z3="-1.33175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.59985"
                        y3="-1.08749"
                        z3="0.0586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65647"
                        y3="-1.27306"
                        z3="-0.11893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.63079"
                        y3="0.71065"
                        z3="0.15258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0146"
                        y3="-1.64872"
                        z3="-0.07059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.00911"
                        y3="-0.66062"
                        z3="0.06492"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.01946"
                        y3="-1.10218"
                        z3="-1.12798"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.1158"
                        y3="-1.2146"
                        z3="0.64834"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96737"
                        y3="2.13503"
                        z3="0.16965"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.29666"
                        y3="1.70135"
                        z3="-1.37592"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.92598"
                        y3="0.28074"
                        z3="-2.30424"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.00566"
                        y3="1.21367"
                        z3="-1.20559"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.60851"
                        y3="-0.65037"
                        z3="0.16511"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.64051"
                        y3="-1.84158"
                        z3="-0.76999"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3617"
                        y3="-1.62127"
                        z3="0.99674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.09852"
                        y3="-2.05714"
                        z3="-0.22768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.32297"
                        y3="-2.69578"
                        z3="-0.13772"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.44627"
                        y3="2.53117"
                        z3="0.35502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.90214"
                        y3="-0.1957"
                        z3="0.21111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;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-1933.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=000028132-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000028132</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">0.000332 0.000099 0.080987 0.027580</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">-8.370702e-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">855.8530220679</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="1.420706"
                                 y3="1.7982"
                                 z3="0.004778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.729704"
                                 y3="1.588468"
                                 z3="0.286562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.352057"
                                 y3="-1.01845"
                                 z3="0.113474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.622073"
                                 y3="-0.006724"
                                 z3="-0.171376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.246624"
                                 y3="-0.509623"
                                 z3="-0.197113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.150587"
                                 y3="0.563399"
                                 z3="-0.067117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.274021"
                                 y3="0.093834"
                                 z3="-0.031893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.286409"
                                 y3="1.087133"
                                 z3="0.104202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.975476"
                                 y3="0.836367"
                                 z3="-1.331753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.599845"
                                 y3="-1.087492"
                                 z3="0.058599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.656471"
                                 y3="-1.273061"
                                 z3="-0.118929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.630795"
                                 y3="0.710653"
                                 z3="0.152584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.014597"
                                 y3="-1.648719"
                                 z3="-0.070587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.009115"
                                 y3="-0.66062"
                                 z3="0.064918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.019465"
                                 y3="-1.102176"
                                 z3="-1.127981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.115803"
                                 y3="-1.214602"
                                 z3="0.648339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.967374"
                                 y3="2.13503"
                                 z3="0.16965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.296658"
                                 y3="1.701352"
                                 z3="-1.37592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.925984"
                                 y3="0.280739"
                                 z3="-2.304245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.005658"
                                 y3="1.213669"
                                 z3="-1.205591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.608511"
                                 y3="-0.650372"
                                 z3="0.165109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.640511"
                                 y3="-1.841577"
                                 z3="-0.769987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.361705"
                                 y3="-1.621271"
                                 z3="0.996741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.098516"
                                 y3="-2.057141"
                                 z3="-0.227677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.322971"
                                 y3="-2.695784"
                                 z3="-0.137716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.44627"
                                 y3="2.531166"
                                 z3="0.355022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.902137"
                                 y3="-0.195696"
                                 z3="0.211108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.162375 0.000000 6.424183 2.685760 0.000000 2.852157 7.536774 8.043101 0.000000 2.459461 6.352356 6.625554 1.464729 0.000000 1.266044 4.999310 5.728346 2.538534 1.539342 0.000000 2.403811 3.778504 4.229502 3.899887 2.597135 1.500413 0.000000 2.800709 2.500856 3.719108 5.036433 3.888797 2.498519 1.424814 0.000000 3.039455 7.909134 8.653140 1.477217 2.467393 3.107059 4.505465 5.460063 0.000000 4.293837 8.751806 8.952336 1.475461 2.436590 3.826046 5.015804 6.275274 2.454414 0.000000 3.709799 4.218712 3.711630 4.462320 3.002817 2.576961 1.422057 2.452983 5.232166 5.262586 0.000000 4.197531 1.412838 2.440096 6.302217 5.039899 3.790620 2.443129 1.396944 6.772140 7.451464 2.811903 0.000000 4.867056 3.680832 2.427928 5.871827 4.412658 3.861589 2.463248 2.836493 6.606600 6.639466 1.409951 2.448702 0.000000 5.066826 2.372082 1.390645 6.667538 5.264433 4.338061 2.838893 2.454363 7.278473 7.620927 2.437995 1.425202 1.408463 0.000000 3.170778 6.503341 6.491881 2.164130 1.126604 2.157434 2.809257 4.152126 2.761422 2.840167 2.864964 5.152777 4.206001 5.186964 0.000000 3.158213 6.492922 6.492901 2.097558 1.108557 2.145881 2.808199 4.143563 3.403766 2.556250 2.877085 5.146122 4.214916 5.187684 1.782480 0.000000 2.417346 2.818309 4.626410 5.076065 4.178336 2.647988 2.165142 1.097340 5.326585 6.433577 3.434388 2.190002 3.933338 3.463428 4.591792 4.577680 0.000000 2.331288 7.221243 8.253391 2.115265 2.716720 2.759261 4.140081 4.855155 1.100429 3.396144 5.104350 6.201009 6.413759 6.886051 3.090706 3.740967 4.556186 0.000000 3.729704 8.187307 8.721194 2.173506 2.808011 3.575957 4.778971 5.798269 1.121121 2.812326 5.309312 7.015140 6.633441 7.388822 2.632654 3.772340 5.788221 1.809967 0.000000 3.828649 8.869811 9.710258 2.115010 3.405735 4.071922 5.523279 6.428194 1.104332 2.656728 6.278882 7.772585 7.665865 8.328490 3.779750 4.205332 6.198170 1.785365 1.800860 0.000000 4.853753 9.603615 9.967500 2.115051 3.384272 4.626041 5.932692 7.110735 2.667919 1.104457 6.302255 8.350971 7.691815 8.618214 3.841544 3.570837 7.141481 3.640061 3.129788 2.391004 0.000000 4.920913 9.107250 9.073275 2.182255 2.798746 4.296220 5.333219 6.668578 2.815890 1.121094 5.367039 7.761244 6.694536 7.785146 2.746772 2.962920 6.938638 3.837374 2.714539 3.107670 1.797331 0.000000 4.618035 8.733709 8.779134 2.125633 2.671070 4.026892 5.048725 6.327185 3.407498 1.105324 5.152481 7.419267 6.465073 7.491337 3.204683 2.308861 6.572135 4.219439 3.834580 3.647167 1.785716 1.802109 0.000000 4.082386 5.311325 4.582888 4.077111 2.647662 2.828403 2.191759 3.451756 4.962075 4.613473 1.093898 3.905691 2.157946 3.419540 2.326489 2.355148 4.343764 5.066838 4.942401 5.977839 5.700292 4.579333 4.456901 0.000000 5.850753 4.529208 2.644567 6.525008 5.065967 4.763703 3.462855 3.929815 7.319307 7.109889 2.191282 3.432615 1.093593 2.157254 4.730429 4.744944 5.026816 7.242112 7.252791 8.374544 8.196574 7.044112 6.864872 2.505904 0.000000 4.934305 0.986763 3.671317 7.528576 6.477677 5.018107 4.019136 2.610200 7.797427 8.827373 4.741282 2.005056 4.438724 3.234619 6.728650 6.712188 2.517183 7.010837 8.153910 8.695194 9.599339 9.261887 8.866736 5.827316 5.368948 0.000000 6.632989 2.136243 0.994507 8.534879 7.167285 6.106480 4.643526 3.838042 9.069597 9.544958 4.392644 2.446199 3.244767 1.954753 7.107984 7.104986 4.573441 8.563743 9.191829 10.107312 10.520578 9.733119 9.405756 5.353881 3.608908 3.094517 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="-1.362243"
                                 y3="1.757304"
                                 z3="-0.267272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.793549"
                                 y3="1.534478"
                                 z3="-0.132102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.391793"
                                 y3="-1.067797"
                                 z3="0.156995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.57641"
                                 y3="-0.039945"
                                 z3="-0.22083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.208998"
                                 y3="-0.543578"
                                 z3="-0.072612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.102661"
                                 y3="0.52447"
                                 z3="-0.142359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.318716"
                                 y3="0.052526"
                                 z3="-0.051825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.341901"
                                 y3="1.040816"
                                 z3="-0.132268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.018427"
                                 y3="0.833292"
                                 z3="0.885627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.536207"
                                 y3="-1.125186"
                                 z3="-0.500163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.688642"
                                 y3="-1.312094"
                                 z3="0.100527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.684657"
                                 y3="0.661677"
                                 z3="-0.063634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.045094"
                                 y3="-1.690426"
                                 z3="0.170275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.050402"
                                 y3="-0.707299"
                                 z3="0.089129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.058611"
                                 y3="-1.112104"
                                 z3="0.888324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.013499"
                                 y3="-1.270347"
                                 z3="-0.886544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.032447"
                                 y3="2.087032"
                                 z3="-0.249853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.34252"
                                 y3="1.698356"
                                 z3="0.961519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.048339"
                                 y3="0.302959"
                                 z3="1.872929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.034072"
                                 y3="1.208378"
                                 z3="0.668088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.531779"
                                 y3="-0.689819"
                                 z3="-0.697941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.645162"
                                 y3="-1.857531"
                                 z3="0.341652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.2258"
                                 y3="-1.683334"
                                 z3="-1.402305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.075113"
                                 y3="-2.092236"
                                 z3="0.168861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.343789"
                                 y3="-2.735754"
                                 z3="0.288664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.519487"
                                 y3="2.475411"
                                 z3="-0.247147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.950531"
                                 y3="-0.248473"
                                 z3="0.082408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 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/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8257399 0.2907959 0.2573146</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= 5498 LenP2D= 18485.</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= 4.79D-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= 162 162 162 162 163 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">-668.150497770188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.236621152942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086123382754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.311711771262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075090618320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.808730552844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.502981218418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.370641926432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.561911373588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.410973963927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040332037495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414015087538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003041123611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414419533375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404445837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414448711800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029178425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414459891229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011179429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414423829210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036062019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414423623496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424000954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424040633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424065405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424065546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424065600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.414424065613</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">-668.414424066</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">6.652367713188e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.273015690668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.083511473216e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   402653184 MDV=   306479054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479054 LenY=   306451057</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= 402652744 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= 5.27D+02 1.52D+01.</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= 1.85D+02 2.74D+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= 6.56D-01 9.49D-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= 7.62D-04 3.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 7.92D-08 3.27D-05.</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= 4.52D-12 1.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 1.30D-15 5.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 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 134.06 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">203.364 -4.810 129.543 1.453 -3.748 69.281</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.088 -38.239 282.857 8.669 -17.905 108.883</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">PT1050.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T21:19:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.81906 -18.80451 -18.75041 -13.99003 -9.98689 -9.98529 -9.98491 -9.93207 -9.92494 -9.92361 -9.92301 -9.92015 -9.91070 -9.89843 -1.00274 -0.97644 -0.94611 -0.83652 -0.79321 -0.70630 -0.69583 -0.66199 -0.63147 -0.59630 -0.58858 -0.54118 -0.52035 -0.50904 -0.47412 -0.44864 -0.43283 -0.42383 -0.40938 -0.40170 -0.39427 -0.39243 -0.37116 -0.36581 -0.35915 -0.34054 -0.33859 -0.33275 -0.32795 -0.32484 -0.31830 -0.31231 -0.31006 -0.28910 -0.22983 -0.20474 -0.20120 -0.15819</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.09077 -0.04557 0.00059 0.00259 0.05762 0.07008 0.08723 0.10452 0.10604 0.10693 0.11824 0.13077 0.13622 0.15065 0.15889 0.16279 0.16377 0.17123 0.17921 0.19053 0.19721 0.20507 0.21557 0.22471 0.23799 0.24606 0.25415 0.25912 0.27001 0.28232 0.29681 0.30210 0.31378 0.31593 0.32147 0.32997 0.34017 0.34377 0.35103 0.36415 0.36798 0.38052 0.38794 0.39047 0.39374 0.40407 0.40888 0.42386 0.43130 0.45854 0.46574 0.47810 0.49383 0.50962 0.51803 0.54909 0.57266 0.58883 0.61419 0.63612 0.64175 0.65867 0.66154 0.70040 0.71963 0.73036 0.75355 0.75721 0.81999 0.82809 0.83854 0.84410 0.85357 0.87822 0.93132 0.93165 0.93609 0.95533 0.97024 0.97920 1.02597 1.02934 1.04982 1.06764 1.08899 1.10592 1.11727 1.13145 1.14270 1.15478 1.16992 1.22422 1.26095 1.32269 1.36357 1.43060 1.52354 1.67216 1.68283 1.73479 22.27271 22.49066 22.54237 22.55714 22.58833 22.60316 22.62480 22.66837 22.70084 22.76742 31.54359 41.48935 41.51092 41.54920</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">-0.225603 -0.491689 -0.417543 -0.083482 -0.438569 0.116804 0.340309 -0.493931 -0.641469 -0.613709 -0.346375 0.175790 -0.336119 0.156901 0.202102 0.239011 0.277602 0.279161 0.175556 0.218256 0.228120 0.183543 0.222735 0.246023 0.255258 0.381082 0.390237</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">-0.225603 -0.110607 -0.027306 -0.083482 0.002544 0.116804 0.340309 -0.216329 0.031504 0.020689 -0.100352 0.175790 -0.080861 0.156901</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">3.36543040e-01 -2.72164420e-01 2.72341278e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03363960e+02 -4.81001860e+00 1.29542858e+02 1.45293643e+00 -3.74760333e+00 6.92812684e+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">-15.2819 -5.2338 -0.0008 0.0002 0.0004 2.9939 32.2708 49.7071 89.8915</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">31.7327 49.6802 89.8819 110.4464 117.9535 209.0277 213.7189 228.8194 240.7824 247.0252 282.9472 294.2773 314.8525 320.5892 355.1876 389.3639 436.3826 437.1564 511.6366 516.9541 526.3998 565.7789 612.6521 629.3052 725.9932 750.8808 774.7614 812.6947 826.8590 884.3527 892.6159 938.3628 971.8012 1005.6473 1037.9053 1066.5331 1085.7314 1092.1607 1130.8768 1133.2203 1149.9989 1174.7783 1182.7784 1243.0098 1264.3981 1282.5002 1284.3681 1330.4152 1354.2788 1408.8763 1415.9976 1426.7453 1443.7641 1451.5818 1460.9740 1468.8334 1481.7705 1490.7965 1516.9969 1579.4143 1607.1385 1624.3492 2782.8302 2838.1863 2853.7098 3000.5924 3016.3081 3038.2576 3076.8476 3111.1061 3128.3237 3153.6319 3177.0250 3513.7774 3623.2752</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.5832 2.9581 3.6506 7.2880 3.2115 5.1765 1.8053 1.8329 1.5997 1.8951 4.8869 1.4426 2.5605 2.4461 3.3988 5.6811 3.2610 2.3700 4.1117 3.7626 1.1096 6.0685 6.4570 3.6800 3.8825 6.4348 5.1888 1.4373 4.7975 4.5525 1.4406 1.4118 2.1334 2.5736 1.5638 2.0266 2.0296 1.2587 1.3765 1.3244 1.8825 1.3419 1.7477 2.5994 1.8290 2.6500 1.8673 1.7196 1.8154 3.4926 1.1429 1.1281 2.4178 1.5031 1.0624 1.0923 1.0573 1.0483 3.3458 8.2356 6.5743 7.6095 1.0698 1.0577 1.0578 1.0832 1.0716 1.0739 1.1006 1.0987 1.0916 1.0882 1.0966 1.0648 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0027 0.0043 0.0174 0.0524 0.0263 0.1333 0.0486 0.0565 0.0546 0.0681 0.2305 0.0736 0.1495 0.1481 0.2526 0.5074 0.3659 0.2669 0.6342 0.5924 0.1812 1.1445 1.4279 0.8587 1.2057 2.1376 1.8351 0.5593 1.9325 2.0978 0.6763 0.7324 1.1871 1.5335 0.9926 1.3582 1.4097 0.8846 1.0372 1.0020 1.4669 1.0912 1.4406 2.3663 1.7228 2.5681 1.8149 1.7933 1.9617 4.0845 1.3502 1.3530 2.9693 1.8660 1.3361 1.3884 1.3678 1.3727 4.5364 12.1042 10.0048 11.8295 4.8811 5.0198 5.0753 5.7459 5.7442 5.8409 6.1390 6.2653 6.2944 6.3766 6.5212 7.7457 8.2503</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">2.4370 1.0514 2.3231 1.3918 0.5197 0.0752 6.7627 0.1128 4.3628 4.2762 4.2506 128.6853 13.8335 60.4699 1.5979 3.4865 5.4027 0.9033 5.0012 10.2350 134.3341 11.4580 15.5197 15.1930 1.7358 44.8656 4.4310 28.4933 21.5076 64.8212 26.9456 1.6992 1.4743 70.6029 25.9161 35.9081 165.5819 3.5122 27.7819 25.1710 118.0138 132.8760 216.5325 51.8426 146.6799 0.0291 56.6646 1.0272 26.8646 103.8844 7.2247 7.4731 51.5544 9.2554 31.1141 10.4016 7.4025 35.1071 62.1754 153.8065 81.7273 11.8136 94.5867 72.2055 237.5473 22.7628 48.3031 44.3200 39.7301 12.4789 9.4851 6.4745 5.4086 126.3334 62.4082</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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                        y3="-0.006724"
                        z3="-0.171376"/>
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                        z3="-0.067117"/>
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                        z3="-0.031893"/>
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                        id="a8"
                        x3="-1.286409"
                        y3="1.087133"
                        z3="0.104202"/>
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                        x3="3.975476"
                        y3="0.836367"
                        z3="-1.331753"/>
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                        id="a10"
                        x3="4.599845"
                        y3="-1.087492"
                        z3="0.058599"/>
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                        id="a11"
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                        y3="-1.273061"
                        z3="-0.118929"/>
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                        id="a12"
                        x3="-2.630795"
                        y3="0.710653"
                        z3="0.152584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.014597"
                        y3="-1.648719"
                        z3="-0.070587"/>
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                        id="a14"
                        x3="-3.009115"
                        y3="-0.66062"
                        z3="0.064918"/>
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                        id="a15"
                        x3="2.019465"
                        y3="-1.102176"
                        z3="-1.127981"/>
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                        id="a16"
                        x3="2.115803"
                        y3="-1.214602"
                        z3="0.648339"/>
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                        y3="1.701352"
                        z3="-1.37592"/>
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                        z3="-2.304245"/>
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                        y3="1.213669"
                        z3="-1.205591"/>
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                        y3="-0.650372"
                        z3="0.165109"/>
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                        x3="4.361705"
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                        id="a26"
                        x3="-3.44627"
                        y3="2.531166"
                        z3="0.355022"/>
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                        id="a27"
                        x3="-4.902137"
                        y3="-0.195696"
                        z3="0.211108"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,12-13H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,13,8,5,7,14,12,6,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1/rA:27O1OONCC3C3C3CCC3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s4;s4;s7;s2s8;s11;s3s12s13;s5;s5;s8;s9;s9;s9;s10;s10;s10;s11;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
