<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-2.80256"
                        y3="-0.65188"
                        z3="-0.06449"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.26682"
                        y3="-0.9213"
                        z3="0.12867"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95653"
                        y3="1.46006"
                        z3="-0.3205"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.58042"
                        y3="-0.43847"
                        z3="-0.03083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.19313"
                        y3="-0.12473"
                        z3="-0.12803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.98578"
                        y3="-1.37794"
                        z3="-0.45274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.52141"
                        y3="0.49562"
                        z3="1.21661"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72476"
                        y3="0.14005"
                        z3="-0.08856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81415"
                        y3="-0.74765"
                        z3="0.0570"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10063"
                        y3="-0.20463"
                        z3="0.00545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.92442"
                        y3="1.51365"
                        z3="-0.27797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78393"
                        y3="0.27239"
                        z3="-0.15599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3313"
                        y3="1.17503"
                        z3="-0.1840"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.23178"
                        y3="2.0140"
                        z3="-0.32321"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.17504"
                        y3="-2.3528"
                        z3="0.32725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.2163"
                        y3="0.62439"
                        z3="-0.95087"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-6.05632"
                        y3="-1.15894"
                        z3="-0.53901"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.65299"
                        y3="-1.82639"
                        z3="-1.39843"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.86193"
                        y3="-2.14683"
                        z3="0.32197"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.57654"
                        y3="0.7845"
                        z3="1.28135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92068"
                        y3="1.40213"
                        z3="1.38938"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.31346"
                        y3="-0.19244"
                        z3="2.04557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.65457"
                        y3="-1.80754"
                        z3="0.20284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.64829"
                        y3="-1.45218"
                        z3="0.10567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.07498"
                        y3="2.19266"
                        z3="-0.3902"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.34998"
                        y3="1.5496"
                        z3="-0.21712"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.38511"
                        y3="3.08491"
                        z3="-0.47103"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.69047"
                        y3="-2.82483"
                        z3="-0.53206"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.65562"
                        y3="-2.57344"
                        z3="1.26402"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23366"
                        y3="-2.6383"
                        z3="0.38774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C11H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</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/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/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-9453.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=000239188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 12 10 15 12 8 12 24 6 7 16 17 18 19 20 21 22 9 11 10 23 13 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4885 1.3785 1.3743 1.4481 1.2114 1.4288 1.4034 1.0251 1.518 1.5168 1.113 1.0961 1.0983 1.0985 1.0959 1.1011 1.0972 1.4128 1.4009 1.3973 1.0817 1.4116 1.4006 1.0933 1.39 1.0859 1.0919 1.0936 1.0936 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 10 8 8 12 1 1 1 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 4 4 9 8 8 10 2 2 9 8 8 14 1 1 3 10 10 14 11 11 13 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">12 15 12 24 24 6 7 16 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 11 11 10 23 23 9 13 13 14 25 25 3 4 4 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">116.7461 118.2941 125.0775 117.7915 117.1295 101.8044 108.011 106.8197 114.4735 112.7461 112.0621 111.2158 111.2889 111.5998 108.0445 107.7866 106.6963 111.6276 110.9604 111.8557 107.3968 107.6475 107.1168 116.4744 122.1854 121.3402 117.5125 121.0503 121.4372 125.1187 112.5227 122.3586 119.1891 120.8057 120.0052 124.1322 106.7476 129.119 118.3005 119.6392 122.0603 121.2991 119.0677 119.6333 110.3036 110.3045 101.7396 112.0563 110.9902 110.9919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 12 12 5 5 15 15 10 10 10 12 12 24 24 8 8 24 24 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 9 9 8 8 23 23 2 2 9 9 8 8 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 5 12 12 10 10 15 15 15 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 7 16 3 4 9 13 28 29 30 9 11 9 11 1 3 1 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 14 25 14 25 2 13 2 13 14 26 14 26 13 27 13 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">162.3846 -76.7529 43.971 -2.1834 178.1616 0.0397 -179.9634 62.1472 -62.1729 179.9859 -179.8768 0.1755 -0.3473 179.705 179.0832 -0.5487 -0.4492 179.9189 -179.8539 -59.3316 59.7401 63.9026 -175.5751 -56.5035 -65.7644 54.7579 173.8296 -172.435 67.8092 -51.7442 -59.8325 -179.5883 60.8584 70.1725 -49.5833 -169.1366 -179.9312 0.0642 0.0169 -179.9877 179.932 -0.0904 -0.0131 179.9644 179.9899 -0.0067 -0.0055 179.9979 179.9959 0.0077 -0.0071 -179.9953 -0.0014 179.994 -179.9792 0.0163 0.0112 -179.9842 179.9992 0.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6397 LenP2D= 20984.</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= 180 RedAO= T EigKep= 6.14D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 8 out of a maximum of 150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00188 0.00507 0.00538 0.01055 0.01243 0.01475 0.01648 0.01796 0.01955 0.01976 0.02009 0.02029 0.02043 0.02053 0.02075 0.02088 0.02133 0.02161 0.04168 0.05142 0.05616 0.05674 0.05743 0.05794 0.06846 0.07612 0.09939 0.10593 0.15003 0.15945 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16016 0.16073 0.16173 0.16564 0.16984 0.19311 0.22004 0.22926 0.23504 0.23685 0.24508 0.24965 0.25135 0.26447 0.29212 0.30579 0.30833 0.32276 0.33541 0.33660 0.33815 0.33877 0.33895 0.33980 0.34122 0.34251 0.34285 0.34397 0.34594 0.35214 0.35394 0.35832 0.36102 0.38937 0.40515 0.41166 0.42521 0.43604 0.44052 0.45418 0.45778 0.48701 0.49879 0.51416 0.52627 0.87506</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.31143870D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00221882 0.00000262 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000218 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.84292 2.66216 2.65441 2.76504 2.37494 2.68871 2.62015 1.93153 2.89175 2.90147 2.09015 2.08807 2.08506 2.08707 2.08935 2.08431 2.08742 2.68938 2.67632 2.66990 2.07050 2.67901 2.67233 2.06145 2.65826 2.06626 2.07029 2.09385 2.09382 2.07846 2.02397 2.05566 2.23372 2.05159 1.99785 1.83657 1.90406 1.86570 1.99029 1.94330 1.91781 1.91706 1.93494 1.93257 1.89343 1.89096 1.89380 1.91922 1.93190 1.92971 1.88634 1.89112 1.90453 2.03477 2.14443 2.10399 2.08579 2.08649 2.11091 2.16646 2.01220 2.10453 2.06972 2.09344 2.12003 2.17592 1.87638 2.23085 2.07518 2.07645 2.13155 2.12717 2.07577 2.08025 1.94466 1.94464 1.83546 1.91261 1.91244 1.91249 2.71083 -1.43001 0.64291 -0.04041 3.10838 0.00111 -3.14028 1.06954 -1.07250 3.14009 -3.14111 0.00042 -0.00557 3.13596 3.12856 -0.00554 -0.00714 -3.14124 -3.11634 -1.02397 1.07904 1.08095 -3.10986 -1.00685 -1.10131 0.99107 3.09408 -3.12415 1.07601 -1.03658 -1.07680 3.12337 1.01078 1.11894 -0.96409 -3.07668 -3.14139 0.00028 0.00026 -3.14125 3.14123 -0.00124 -0.00043 3.14029 -3.14124 0.00014 0.00027 -3.14154 3.14105 -0.00047 -0.00035 3.14132 0.00021 3.14158 -3.14049 0.00088 0.00017 -3.14120 -3.14150 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00002 0.00003 -0.00001 0.00000 0.00008 -0.00005 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">-0.00012 0.00003 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00003 0.00002 0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00004 0.00001 -0.00011 0.00001 0.00006 -0.00002 -0.00004 0.00006 0.00001 0.00011 -0.00001 -0.00004 -0.00011 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00006 0.00007 -0.00010 0.00008 0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00077 -0.00074 -0.00080 -0.00017 -0.00019 -0.00007 -0.00008 0.00009 0.00004 0.00006 -0.00049 -0.00053 -0.00042 -0.00046 0.00001 -0.00002 -0.00006 -0.00009 -0.00060 -0.00060 -0.00056 -0.00064 -0.00064 -0.00061 -0.00046 -0.00046 -0.00043 -0.00169 -0.00151 -0.00156 -0.00162 -0.00143 -0.00149 -0.00176 -0.00158 -0.00164 -0.00007 -0.00009 -0.00002 -0.00005 0.00007 0.00013 0.00002 0.00008 0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00002 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00007 0.00007 -0.00006 0.00004 0.00003 -0.00010 0.00006 0.00003 0.00013 0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00009 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00019 0.00001 0.00006 -0.00007 -0.00001 0.00006 -0.00009 -0.00003 0.00003 0.00004 -0.00002 0.00005 -0.00006 0.00005 -0.00001 -0.00001 -0.00016 0.00008 0.00010 0.00004 -0.00003 -0.00004 -0.00004 0.00011 -0.00006 0.00007 -0.00001 -0.00006 -0.00005 0.00010 -0.00005 0.00000 0.00012 -0.00013 0.00013 -0.00008 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00004 -0.00005 -0.00005 0.00007 -0.00006 0.00005 0.00005 -0.00001 -0.00002 0.00001 -0.00039 -0.00043 -0.00022 -0.00023 0.00005 0.00020 0.00013 -0.00079 -0.00090 -0.00084 -0.00095 -0.00024 -0.00029 -0.00019 -0.00023 -0.00132 -0.00124 -0.00126 -0.00137 -0.00129 -0.00131 -0.00142 -0.00134 -0.00136 -0.00026 -0.00026 -0.00033 -0.00025 -0.00025 -0.00032 -0.00020 -0.00020 -0.00028 -0.00013 -0.00020 -0.00003 -0.00010 0.00014 0.00021 0.00003 0.00010 -0.00001 -0.00001 0.00006 0.00007 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00007 -0.00009 -0.00003 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00004 0.00010 -0.00002 0.00000 0.00005 -0.00011 0.00005 0.00002 0.00010 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00000 0.00006 0.00000 0.00002 -0.00002 -0.00007 0.00003 0.00001 0.00004 0.00003 0.00001 -0.00007 -0.00018 0.00008 0.00004 -0.00012 0.00005 0.00006 0.00002 -0.00003 -0.00002 -0.00007 -0.00007 0.00007 -0.00008 0.00006 0.00000 0.00002 -0.00019 0.00002 0.00017 -0.00006 0.00005 0.00000 -0.00008 0.00014 -0.00006 0.00009 -0.00003 -0.00006 -0.00002 0.00009 -0.00007 -0.00001 0.00011 -0.00009 0.00007 -0.00004 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00003 0.00001 -0.00005 0.00005 0.00005 -0.00078 -0.00076 -0.00079 -0.00056 -0.00063 -0.00029 -0.00030 0.00014 0.00024 0.00019 -0.00128 -0.00143 -0.00126 -0.00141 -0.00023 -0.00031 -0.00025 -0.00033 -0.00192 -0.00184 -0.00182 -0.00201 -0.00193 -0.00192 -0.00188 -0.00180 -0.00178 -0.00195 -0.00177 -0.00190 -0.00187 -0.00168 -0.00181 -0.00197 -0.00178 -0.00191 -0.00020 -0.00029 -0.00005 -0.00014 0.00021 0.00034 0.00005 0.00018 -0.00002 0.00000 0.00008 0.00009 0.00006 0.00004 0.00005 0.00003 0.00000 -0.00003 -0.00013 -0.00016 -0.00005 -0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.84288 2.66225 2.65439 2.76504 2.37499 2.68861 2.62020 1.93155 2.89185 2.90150 2.09014 2.08806 2.08505 2.08710 2.08935 2.08431 2.08745 2.68937 2.67635 2.66991 2.07057 2.67901 2.67235 2.06143 2.65818 2.06629 2.07030 2.09388 2.09386 2.07847 2.02390 2.05549 2.23380 2.05163 1.99774 1.83662 1.90413 1.86571 1.99026 1.94328 1.91775 1.91700 1.93501 1.93249 1.89349 1.89096 1.89382 1.91903 1.93192 1.92988 1.88628 1.89118 1.90453 2.03469 2.14457 2.10393 2.08588 2.08645 2.11085 2.16644 2.01229 2.10445 2.06970 2.09355 2.11993 2.17599 1.87634 2.23082 2.07521 2.07641 2.13157 2.12720 2.07573 2.08025 1.94464 1.94461 1.83547 1.91256 1.91248 1.91254 2.71005 -1.43077 0.64212 -0.04096 3.10775 0.00082 -3.14058 1.06968 -1.07226 3.14027 3.14080 -0.00101 -0.00683 3.13455 3.12833 -0.00585 -0.00739 -3.14157 -3.11826 -1.02581 1.07722 1.07894 -3.11180 -1.00877 -1.10318 0.98927 3.09229 -3.12610 1.07424 -1.03848 -1.07866 3.12169 1.00896 1.11697 -0.96587 -3.07859 3.14159 -0.00001 0.00021 -3.14140 3.14144 -0.00090 -0.00037 3.14047 -3.14126 0.00014 0.00035 -3.14145 3.14111 -0.00043 -0.00030 3.14135 0.00021 3.14155 -3.14063 0.00072 0.00012 -3.14122 -3.14152 0.00032</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">0.000077 0.000015 0.007957 0.002219</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.383187e-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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 12 10 15 12 8 12 24 6 7 16 17 18 19 20 21 22 9 11 10 23 13 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.5044 1.4088 1.4047 1.4632 1.2568 1.4228 1.3865 1.0221 1.5302 1.5354 1.1061 1.105 1.1034 1.1044 1.1056 1.103 1.1046 1.4232 1.4163 1.4129 1.0957 1.4177 1.4141 1.0909 1.4067 1.0934 1.0956 1.108 1.108 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 10 8 8 12 1 1 1 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 4 4 9 8 8 10 2 2 9 8 8 14 1 1 3 10 10 14 11 11 13 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">12 15 12 24 24 6 7 16 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 11 11 10 23 23 9 13 13 14 25 25 3 4 4 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.965 117.7809 127.9829 117.5476 114.4687 105.2279 109.0947 106.8967 114.0354 111.3428 109.8827 109.8397 110.8642 110.7281 108.4857 108.3443 108.507 109.9629 110.6899 110.5642 108.0794 108.3534 109.1216 116.5835 122.8667 120.5498 119.5068 119.547 120.9462 124.129 115.2905 120.5805 118.5861 119.9453 121.4686 124.6713 107.5088 127.8185 118.8991 118.9721 122.1289 121.8778 118.9326 119.1896 111.4209 111.4194 105.164 109.5846 109.5745 109.5777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 12 12 5 5 15 15 10 10 10 12 12 24 24 8 8 24 24 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 4 4 11 11 4 4 9 9 8 8 23 23 2 2 9 9 8 8 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 5 12 12 10 10 15 15 15 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 7 16 3 4 9 13 28 29 30 9 11 9 11 1 3 1 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 14 25 14 25 2 13 2 13 14 26 14 26 13 27 13 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">155.3191 -81.9336 36.8361 -2.3151 178.0971 0.0637 -179.9246 61.2804 -61.45 179.9136 180.0275 0.024 -0.3191 179.6775 179.2532 -0.3176 -0.4092 -179.98 -178.5531 -58.669 61.8246 61.9338 -178.1821 -57.6885 -63.1002 56.784 177.2775 -179.0007 61.6508 -59.3917 -61.6958 178.9557 57.9132 64.1104 -55.238 -176.2806 180.0113 0.0162 0.0147 -179.9805 179.9792 -0.0709 -0.0244 179.9255 -179.9798 0.0079 0.0153 -179.997 179.9687 -0.0268 -0.02 179.9845 0.0121 179.9994 -179.9371 0.0503 0.01 -179.9773 -179.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.802563"
                                 y3="-0.651882"
                                 z3="-0.06449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.266818"
                                 y3="-0.921302"
                                 z3="0.128666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.956531"
                                 y3="1.460055"
                                 z3="-0.3205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.580418"
                                 y3="-0.438468"
                                 z3="-0.030827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.193134"
                                 y3="-0.124729"
                                 z3="-0.128025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.985782"
                                 y3="-1.37794"
                                 z3="-0.452739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.521414"
                                 y3="0.495622"
                                 z3="1.216605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.724761"
                                 y3="0.140054"
                                 z3="-0.088561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.814153"
                                 y3="-0.747646"
                                 z3="0.057001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.100631"
                                 y3="-0.20463"
                                 z3="0.005445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.924421"
                                 y3="1.51365"
                                 z3="-0.277966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.783934"
                                 y3="0.272394"
                                 z3="-0.155987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.331296"
                                 y3="1.17503"
                                 z3="-0.184001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.231776"
                                 y3="2.013999"
                                 z3="-0.323211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.175037"
                                 y3="-2.352796"
                                 z3="0.327253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.216296"
                                 y3="0.624386"
                                 z3="-0.950869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-6.056321"
                                 y3="-1.158944"
                                 z3="-0.539012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.652989"
                                 y3="-1.826389"
                                 z3="-1.398427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.861926"
                                 y3="-2.146827"
                                 z3="0.321971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.576538"
                                 y3="0.784503"
                                 z3="1.281349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.920682"
                                 y3="1.402131"
                                 z3="1.389376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.313456"
                                 y3="-0.192444"
                                 z3="2.045572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.654572"
                                 y3="-1.807544"
                                 z3="0.202844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.64829"
                                 y3="-1.452181"
                                 z3="0.105673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.07498"
                                 y3="2.192656"
                                 z3="-0.390203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.349976"
                                 y3="1.549595"
                                 z3="-0.217115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.385107"
                                 y3="3.084914"
                                 z3="-0.471025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.690469"
                                 y3="-2.824827"
                                 z3="-0.532056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.655618"
                                 y3="-2.573441"
                                 z3="1.264019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.233658"
                                 y3="-2.6383"
                                 z3="0.387738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4622382 0.2365814 0.2101487</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.1632 -5.4569 1.5817 50.0946 -21.9188 3.8866 0.1139 -1.4230 1.4816 -7.6918</array>
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                  </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">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.105975 0.000000 2.361857 6.789346 0.000000 2.254402 4.910200 2.374622 0.000000 1.504410 8.553836 2.800980 3.650459 0.000000 2.411277 9.381911 4.205063 4.623961 1.530248 0.000000 2.476275 9.086612 3.297554 4.316501 1.535394 2.571581 0.000000 3.645567 3.766598 3.035494 1.422806 4.963506 6.012760 5.529370 0.000000 4.628527 2.489200 4.430480 2.421166 6.065854 6.939208 6.642956 1.423161 0.000000 5.969419 1.404654 5.430689 3.722103 7.364204 8.302178 7.890129 2.449939 1.412851 0.000000 4.404018 4.240764 2.957404 2.493435 5.472989 6.703518 5.932194 1.416250 2.465788 2.838908 0.000000 1.408753 6.225981 1.256765 1.386526 2.470552 3.680891 3.174300 2.524878 3.752509 4.963756 3.046226 0.000000 6.471346 2.384172 5.398473 4.256338 7.728757 8.827209 8.189468 2.835092 2.458443 1.417672 2.465693 5.258608 0.000000 5.794820 3.678929 4.324422 3.761175 6.887087 8.105891 7.306571 2.433540 2.816305 2.432294 1.414138 4.454893 1.406688 0.000000 7.135835 1.463195 7.298396 5.128994 8.634067 9.267091 9.204082 4.304541 2.882042 2.455584 5.144727 6.512579 3.726373 4.886737 0.000000 2.110419 8.736735 2.446115 3.879350 1.106059 2.190210 2.176218 5.036334 6.266151 7.472530 5.300924 2.558359 7.665664 6.691315 8.966019 0.000000 3.390546 10.438038 4.867415 5.620792 2.170325 1.104958 2.842404 6.983809 7.978563 9.323163 7.561056 4.556936 9.775538 8.970753 10.359318 2.549253 0.000000 2.643575 9.182595 4.389246 4.606656 2.182144 1.103366 3.523447 5.945489 6.800070 8.144280 6.674537 3.804962 8.702262 8.038147 9.039322 2.523846 1.792057 0.000000 2.668955 9.364832 4.796485 4.791424 2.181228 1.104430 2.823042 6.214050 6.982614 8.383299 7.069771 4.065743 9.047181 8.452170 9.103462 3.107041 1.791326 1.791868 0.000000 3.440837 10.165149 4.081585 5.363305 2.176930 2.843921 1.105637 6.558733 7.714425 8.946316 6.862950 4.145675 9.184209 8.230608 10.302106 2.541175 2.668359 3.852362 3.194996 0.000000 2.745106 8.671272 2.777233 4.074091 2.184177 3.520741 1.102967 5.092964 6.284586 7.423413 5.297060 2.932674 7.576594 6.616019 8.937008 2.493680 3.845120 4.350723 3.827664 1.787698 0.000000 2.725479 9.057683 4.003683 4.484414 2.183822 2.823603 1.104613 5.732742 6.677072 7.961758 6.322687 3.599462 8.407878 7.667713 9.032991 3.096191 3.197347 3.826021 2.625309 1.792127 1.798584 0.000000 4.567527 2.773354 4.916252 2.619703 6.065188 6.740725 6.681849 2.182606 1.095664 2.188310 3.452750 4.003556 3.455867 3.911914 2.568888 6.422371 7.823057 6.573940 6.637180 7.771864 6.478076 6.571207 0.000000 2.271613 4.950688 3.218270 1.022120 3.774980 4.464592 4.489446 2.101017 2.558775 3.967715 3.389656 2.034988 4.784089 4.534415 4.870338 4.225636 5.534523 4.403832 4.429144 5.556830 4.452070 4.450052 2.306941 0.000000 4.168755 5.331489 2.243124 2.744317 4.983969 6.317574 5.386115 2.176733 3.452147 3.929762 1.090874 2.760803 3.456765 2.190983 6.212170 4.654639 7.065623 6.353857 6.809214 6.217454 4.679802 5.932086 4.349196 3.753836 0.000000 7.564048 2.566595 6.420807 5.349029 8.810565 9.917086 9.247577 3.928324 3.439427 2.169573 3.464630 6.340165 1.093418 2.193247 4.026885 8.720168 10.860826 9.778025 10.139258 10.232261 8.598884 9.466540 4.347722 5.852961 4.373498 0.000000 6.526693 4.546770 4.756883 4.653645 7.473940 8.764907 7.828013 3.424099 3.911858 3.424283 2.167724 5.135835 2.163840 1.095553 5.849995 7.155867 9.555470 8.720519 9.195258 8.673877 7.051634 8.283274 5.007463 5.504498 2.513775 2.522683 0.000000 6.768524 2.133740 7.111107 4.885764 8.265823 8.765533 8.995836 4.229934 2.871299 2.782037 5.197941 6.252654 4.098778 5.118154 1.108015 8.583330 9.862595 8.427725 8.621552 10.076781 8.835523 8.855551 2.366445 4.529167 6.219695 4.526964 6.120653 0.000000 6.774945 2.133713 7.112286 4.887570 8.262419 8.893648 8.695013 4.231939 2.872783 2.783206 5.200294 6.254807 4.100267 5.120250 1.108004 8.706512 9.982764 8.776091 8.629991 9.800332 8.441134 8.415869 2.367285 4.532517 6.222536 4.528018 6.122879 1.810637 0.000000 8.226180 2.047588 8.381681 6.228502 9.726339 10.330505 10.286240 5.371177 3.954325 3.331192 6.124210 7.611538 4.431365 5.709856 1.099876 10.063462 11.426774 10.084197 10.138243 11.386411 10.014901 10.087213 3.662777 5.957314 7.206109 4.491056 6.594342 1.803890 1.803916 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3860472 0.2320232 0.2057608</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= 174 174 175 175 175 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7260 NPrTT= 36945 LenC2= 6370 LenP2D= 20846.</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= 180 RedAO= T EigKep= 6.31D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 174 174 175 175 175 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-707.355710078512</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.345781600004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009928478507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.585905977623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240124377618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.562003923604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023902054019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.673987097081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111983173477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.698885132354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024898035273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699509001200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000623868846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699609675926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100674726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699613063559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003387633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679624736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066561178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679293993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000330743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679930277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679969282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679981700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679982468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679982519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.699679982558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-707.699679983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.049607572980e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.578561588720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203010854949e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   402653184 MDV=   269845020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845020 LenY=   269812179</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.90290259e-01 -1.43082901e+00 2.55958873e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002804021 -0.015413690 0.000912680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013852207 -0.004200729 0.000878219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004995739 0.065489957 -0.009572860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506424 0.010636546 -0.001454141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003414165 -0.005281910 -0.004314928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007769598 -0.003870151 -0.004371998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000523059 0.010906718 0.006835307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016047880 -0.011267425 0.001421792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043528 0.005544349 -0.000757190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006551803 0.009796100 -0.001265293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010175667 0.012155984 -0.001910573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021691646 -0.061372624 0.008767597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873866 0.001425041 -0.000235338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001922564 0.009033003 -0.001263681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012842316 0.005637067 -0.000551056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005378 -0.002093534 0.004234044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747953 0.002078698 -0.000522658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492245 0.000515073 -0.003978867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305857 -0.000289261 0.004896199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006349440 0.001176553 -0.001309924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000679410 0.001714553 -0.001154634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405381 -0.006173874 0.001294691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263652 -0.008566070 0.001154363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003039472 0.004514671 -0.000776854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953159 -0.002971301 0.000435035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988828 -0.000169280 0.000130369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000203093 0.002479155 -0.000347745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082437 -0.007385291 -0.004612234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004316136 -0.005824392 0.006309768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858329 -0.008223936 0.001129909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065489957</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011216622</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709708995643</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739484119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030488476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739242788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000241331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739547885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739563202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739565821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739565992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709739565993</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">-707.709739566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.042957669585e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.554718072793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191458369309e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   402653184 MDV=   269845020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845020 LenY=   269812179</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.796663 -18.792981 -18.749911 -14.046102 -10.048686 -9.965776 -9.962843 -9.958816 -9.953270 -9.909309 -9.904655 -9.896541 -9.893199 -9.892510 -9.888907 -1.006379 -0.968636 -0.926121 -0.872175 -0.770908 -0.721625 -0.685340 -0.679356 -0.634790 -0.628051 -0.595267 -0.557433 -0.537329 -0.510367 -0.496073 -0.481275 -0.441877 -0.433121 -0.418180 -0.418030 -0.414231 -0.403368 -0.394727 -0.384547 -0.373129 -0.370308 -0.352744 -0.347731 -0.341244 -0.330647 -0.324267 -0.317207 -0.315020 -0.297779 -0.290970 -0.284439 -0.255887 -0.248655 -0.228621 -0.207004 -0.185187 -0.042260 -0.026543 0.009924 0.039299 0.053724 0.066523 0.084612 0.088359 0.100472 0.110403 0.111836 0.116022 0.135997 0.146897 0.148631 0.154709 0.164630 0.165168 0.166253 0.175088 0.175231 0.184969 0.187590 0.193290 0.201161 0.211001 0.219258 0.229392 0.238621 0.258416 0.260074 0.271454 0.274455 0.276221 0.282941 0.288347 0.296138 0.301270 0.309302 0.321912 0.329261 0.336632 0.338508 0.348897 0.362633 0.364089 0.374324 0.379290 0.384260 0.404153 0.407052 0.415380 0.419348 0.424262 0.435756 0.457785 0.465460 0.475668 0.481666 0.497497 0.528460 0.545434 0.572795 0.591651 0.601104 0.618999 0.642068 0.654780 0.661973 0.703107 0.735063 0.752320 0.784761 0.793001 0.799280 0.824078 0.833486 0.845114 0.865017 0.877536 0.905737 0.934573 0.953019 0.958702 0.962784 1.004569 1.026872 1.037648 1.042008 1.043933 1.057273 1.080158 1.084821 1.097871 1.106942 1.113111 1.125314 1.178710 1.193407 1.239268 1.254384 1.266962 1.320837 1.365036 1.437542 1.478701 1.689448 1.739145 1.785238 22.277623 22.387935 22.482943 22.509683 22.552080 22.565623 22.623116 22.628714 22.654671 22.698285 22.778731 31.495394 41.524661 41.542104 41.557734</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.308250 -0.261397 -0.241641 -0.495063 0.049606 -0.704454 -0.709110 0.523893 -0.620913 0.370866 -0.397619 0.262042 -0.400574 -0.179836 -0.539839 0.232623 0.211017 0.234339 0.225304 0.218386 0.261943 0.224016 0.245502 0.324580 0.300280 0.256708 0.228319 0.221528 0.221411 0.246337</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                           <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">9   C  1S</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">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13239 0.85932 0.94649 0.90543 0.97840 1.15699 1.28215 0.19514 0.38314 0.48722 1.13233 0.85936 0.94569 0.90206 1.13046 0.99441 1.30383 0.35645 0.17290 0.47162 1.13251 0.85920 0.97271 0.85557 1.28496 1.03257 1.06852 0.42706 0.23635 0.40369 1.15908 0.83118 0.82007 0.74000 0.96054 0.99589 1.18056 0.11400 0.19632 0.47144 1.17452 0.81408 0.75135 0.53158 0.66925 0.91712 0.93300 0.00591 0.06249 0.09177 1.17423 0.81432 0.72657 0.68956 0.90522 0.88493 0.92696 0.18347 0.15493 0.22516 1.17424 0.81434 0.72740 0.68062 0.92247 0.92695 0.86791 0.21431 0.22097 0.13160 1.17441 0.81405 0.76616 0.31182 0.81835 0.93643 0.80994 -0.09911 -0.23131 0.18335 1.17423 0.81411 0.73694 0.55817 0.89796 0.91669 0.84759 0.15846 0.18275 0.30807 1.17448 0.81401 0.77807 0.30157 0.82853 0.88913 0.80774 -0.02954 -0.11716 0.18812 1.17431 0.81412 0.74648 0.56080 0.94545 0.89854 0.79523 0.09574 0.12260 0.24375 1.17450 0.81431 0.79996 0.14322 0.83616 0.84569 0.78861 0.10218 0.08333 0.15440 1.17433 0.81415 0.74798 0.54523 0.94379 0.88875 0.80075 0.15390 0.06894 0.24798 1.17442 0.81412 0.75623 0.52674 0.91429 0.93626 0.75107 -0.07440 0.12911 0.24571 1.17435 0.81432 0.74800 0.68707 0.97745 0.70317 0.95502 0.23130 0.06467 0.18207 0.51309 0.25249 0.50801 0.28246 0.50929 0.25844 0.50872 0.27077 0.50791 0.28037 0.50846 0.23666 0.50839 0.27509 0.51523 0.24975 0.49113 0.18255 0.50679 0.19259 0.51135 0.23739 0.51572 0.25758 0.51181 0.26899 0.51182 0.26903 0.51290 0.23983</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.326665 -0.269103 -0.273137 -0.469085 0.048927 -0.685363 -0.680808 0.515926 -0.594965 0.365037 -0.397005 0.257638 -0.385802 -0.173546 -0.537421 0.234428 0.209532 0.232273 0.220507 0.211724 0.254878 0.216520 0.235018 0.326317 0.300614 0.251257 0.226697 0.219199 0.219144 0.247265</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.73829606e-01 -1.45324230e+00 2.95384651e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2044 -3.6938 0.7508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9570</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3004 0.1990 -1.5123</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.426E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.552E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5607311,2.0681645,-5.6288957,-1.7103063,0.1479876,-1.1243798</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4738296 -1.4532423 0.2953847</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
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                        x3="-2.77451164"
                        y3="-0.68234449"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000000921 -0.000058655 -0.000002087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016998 0.000017165 -0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014968 0.000073687 -0.000010317</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">0.000104626 0.000023195 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007403 0.000048846 0.000019207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023214 -0.000043666 -0.000036789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004449 0.000028365 0.000008658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000081019 -0.000029016 0.000012111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010411 0.000061780 -0.000007741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015073 -0.000035080 0.000010149</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000600 0.000000937 -0.000017569</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010134 -0.000048695 0.000003964</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">-0.000071482 0.000036217 -0.000005895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000046371 -0.000036887 0.000005964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006907 -0.000002555 0.000008469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008715 -0.000008760 -0.000005260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007659 -0.000000491 0.000018454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005151 0.000005222 0.000005685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011832 -0.000007905 0.000007200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000899 -0.000013814 -0.000017871</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014475 -0.000013207 -0.000006428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017538 0.000009034 0.000001587</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000010771 0.000002977 -0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007003 0.000005221 -0.000005122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009211 0.000003411 -0.000003426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009904 0.000007069 0.000005278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005727 0.000012106 0.000001731</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.32467296"
                        y3="-0.95894899"
                        z3="0.13560111"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.97914303"
                        y3="1.51292383"
                        z3="-0.36136304"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.54493649"
                        y3="-0.34913497"
                        z3="-0.0228084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.19120354"
                        y3="-0.17986302"
                        z3="-0.06682841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.02507693"
                        y3="-1.38210929"
                        z3="-0.51506866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.58630035"
                        y3="0.37750148"
                        z3="1.30819079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75593764"
                        y3="0.22059466"
                        z3="-0.10948588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85354872"
                        y3="-0.66952436"
                        z3="0.05881508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17281209"
                        y3="-0.16930691"
                        z3="-0.01517948"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9769962"
                        y3="1.59866427"
                        z3="-0.34994657"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76760751"
                        y3="0.2923964"
                        z3="-0.14917295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40964358"
                        y3="1.20774887"
                        z3="-0.25480628"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30907135"
                        y3="2.06844988"
                        z3="-0.41822922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.14316673"
                        y3="-2.3895263"
                        z3="0.38348121"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.21313522"
                        y3="0.62890441"
                        z3="-0.8210038"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-6.08583387"
                        y3="-1.08794532"
                        z3="-0.61095581"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.67704579"
                        y3="-1.75955532"
                        z3="-1.49170815"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.95692633"
                        y3="-2.20173851"
                        z3="0.22203991"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.63232783"
                        y3="0.73483577"
                        z3="1.28428568"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.94033502"
                        y3="1.22782426"
                        z3="1.58426473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.50395923"
                        y3="-0.4058403"
                        z3="2.08263551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6636189"
                        y3="-1.73262904"
                        z3="0.2437847"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6101562"
                        y3="-1.35468738"
                        z3="0.14848297"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.12839666"
                        y3="2.27194734"
                        z3="-0.47868875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.44120741"
                        y3="1.56655768"
                        z3="-0.30671884"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.48661435"
                        y3="3.13344002"
                        z3="-0.60399764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.61111058"
                        y3="-2.88118167"
                        z3="-0.45490368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.59389226"
                        y3="-2.56991735"
                        z3="1.32869526"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.16080854"
                        y3="-2.79883666"
                        z3="0.46470233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO3)]</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="-2.77451"
                        y3="-0.68234"
                        z3="-0.00562"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.32467"
                        y3="-0.95895"
                        z3="0.1356"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.97914"
                        y3="1.51292"
                        z3="-0.36136"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.54494"
                        y3="-0.34914"
                        z3="-0.02281"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.1912"
                        y3="-0.17986"
                        z3="-0.06683"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.02508"
                        y3="-1.38211"
                        z3="-0.51507"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.5863"
                        y3="0.3775"
                        z3="1.30819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75594"
                        y3="0.2206"
                        z3="-0.10949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.85355"
                        y3="-0.66952"
                        z3="0.05882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17281"
                        y3="-0.16931"
                        z3="-0.01518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9770"
                        y3="1.59866"
                        z3="-0.34995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.76761"
                        y3="0.2924"
                        z3="-0.14917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.40964"
                        y3="1.20775"
                        z3="-0.25481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30907"
                        y3="2.06845"
                        z3="-0.41823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.14317"
                        y3="-2.38953"
                        z3="0.38348"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.21314"
                        y3="0.6289"
                        z3="-0.8210"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-6.08583"
                        y3="-1.08794"
                        z3="-0.61096"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.67705"
                        y3="-1.75956"
                        z3="-1.49171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.95693"
                        y3="-2.20174"
                        z3="0.22204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.63233"
                        y3="0.73484"
                        z3="1.28429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.94034"
                        y3="1.22782"
                        z3="1.58427"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.50396"
                        y3="-0.40584"
                        z3="2.08264"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.66362"
                        y3="-1.73263"
                        z3="0.24379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.61016"
                        y3="-1.35469"
                        z3="0.14848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1284"
                        y3="2.27195"
                        z3="-0.47869"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.44121"
                        y3="1.56656"
                        z3="-0.30672"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.48661"
                        y3="3.13344"
                        z3="-0.6040"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.61111"
                        y3="-2.88118"
                        z3="-0.4549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.59389"
                        y3="-2.56992"
                        z3="1.3287"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.16081"
                        y3="-2.79884"
                        z3="0.4647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C11H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</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/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/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-10027.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=000239188-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">000239188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000153 0.000042 0.010545 0.003508</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">-8.826753e-07</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">951.2542018359</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.774512"
                                 y3="-0.682344"
                                 z3="-0.005616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.324673"
                                 y3="-0.958949"
                                 z3="0.135601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.979143"
                                 y3="1.512924"
                                 z3="-0.361363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.544936"
                                 y3="-0.349135"
                                 z3="-0.022808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.191204"
                                 y3="-0.179863"
                                 z3="-0.066828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.025077"
                                 y3="-1.382109"
                                 z3="-0.515069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.5863"
                                 y3="0.377501"
                                 z3="1.308191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.755938"
                                 y3="0.220595"
                                 z3="-0.109486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.853549"
                                 y3="-0.669524"
                                 z3="0.058815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.172812"
                                 y3="-0.169307"
                                 z3="-0.015179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.976996"
                                 y3="1.598664"
                                 z3="-0.349947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.767608"
                                 y3="0.292396"
                                 z3="-0.149173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.409644"
                                 y3="1.207749"
                                 z3="-0.254806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.309071"
                                 y3="2.06845"
                                 z3="-0.418229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.143167"
                                 y3="-2.389526"
                                 z3="0.383481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.213135"
                                 y3="0.628904"
                                 z3="-0.821004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-6.085834"
                                 y3="-1.087945"
                                 z3="-0.610956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.677046"
                                 y3="-1.759555"
                                 z3="-1.491708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.956926"
                                 y3="-2.201739"
                                 z3="0.22204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.632328"
                                 y3="0.734836"
                                 z3="1.284286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.940335"
                                 y3="1.227824"
                                 z3="1.584265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.503959"
                                 y3="-0.40584"
                                 z3="2.082636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.663619"
                                 y3="-1.732629"
                                 z3="0.243785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.610156"
                                 y3="-1.354687"
                                 z3="0.148483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.128397"
                                 y3="2.271947"
                                 z3="-0.478689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.441207"
                                 y3="1.566558"
                                 z3="-0.306719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.486614"
                                 y3="3.13344"
                                 z3="-0.603998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.611111"
                                 y3="-2.881182"
                                 z3="-0.454904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.593892"
                                 y3="-2.569917"
                                 z3="1.328695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.160809"
                                 y3="-2.798837"
                                 z3="0.464702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 7.105975 0.000000 2.361857 6.789346 0.000000 2.254403 4.910199 2.374623 0.000000 1.504410 8.553836 2.800981 3.650460 0.000000 2.411277 9.381911 4.205063 4.623961 1.530248 0.000000 2.476275 9.086611 3.297554 4.316501 1.535393 2.571581 0.000000 3.645568 3.766598 3.035494 1.422807 4.963507 6.012761 5.529370 0.000000 4.628527 2.489200 4.430480 2.421165 6.065855 6.939209 6.642955 1.423161 0.000000 5.969419 1.404654 5.430689 3.722102 7.364205 8.302178 7.890128 2.449938 1.412851 0.000000 4.404018 4.240764 2.957404 2.493435 5.472989 6.703518 5.932194 1.416249 2.465788 2.838908 0.000000 1.408752 6.225982 1.256766 1.386527 2.470552 3.680890 3.174299 2.524879 3.752509 4.963756 3.046227 0.000000 6.471347 2.384172 5.398473 4.256338 7.728758 8.827209 8.189468 2.835092 2.458443 1.417672 2.465693 5.258609 0.000000 5.794820 3.678930 4.324422 3.761174 6.887087 8.105891 7.306571 2.433539 2.816305 2.432294 1.414138 4.454893 1.406689 0.000000 7.135836 1.463195 7.298396 5.128994 8.634068 9.267091 9.204082 4.304540 2.882042 2.455584 5.144727 6.512579 3.726373 4.886737 0.000000 2.110418 8.736735 2.446116 3.879351 1.106059 2.190210 2.176218 5.036334 6.266151 7.472530 5.300923 2.558358 7.665664 6.691315 8.966018 0.000000 3.390546 10.438038 4.867415 5.620793 2.170325 1.104958 2.842404 6.983809 7.978563 9.323163 7.561056 4.556935 9.775539 8.970753 10.359318 2.549253 0.000000 2.643575 9.182595 4.389246 4.606657 2.182144 1.103365 3.523447 5.945490 6.800071 8.144280 6.674537 3.804962 8.702263 8.038147 9.039323 2.523845 1.792057 0.000000 2.668955 9.364832 4.796485 4.791424 2.181228 1.104431 2.823042 6.214051 6.982614 8.383298 7.069771 4.065742 9.047181 8.452170 9.103462 3.107041 1.791327 1.791868 0.000000 3.440837 10.165149 4.081586 5.363305 2.176929 2.843921 1.105638 6.558734 7.714425 8.946316 6.862950 4.145675 9.184210 8.230608 10.302106 2.541176 2.668359 3.852362 3.194997 0.000000 2.745106 8.671272 2.777233 4.074091 2.184176 3.520741 1.102967 5.092964 6.284586 7.423413 5.297060 2.932674 7.576594 6.616019 8.937008 2.493681 3.845120 4.350723 3.827665 1.787698 0.000000 2.725479 9.057683 4.003684 4.484414 2.183822 2.823603 1.104612 5.732742 6.677072 7.961758 6.322686 3.599461 8.407878 7.667712 9.032991 3.096191 3.197348 3.826021 2.625309 1.792128 1.798584 0.000000 4.567527 2.773354 4.916252 2.619703 6.065189 6.740725 6.681848 2.182606 1.095664 2.188310 3.452750 4.003556 3.455867 3.911914 2.568888 6.422371 7.823057 6.573940 6.637180 7.771864 6.478076 6.571207 0.000000 2.271614 4.950688 3.218270 1.022120 3.774980 4.464592 4.489445 2.101017 2.558775 3.967714 3.389656 2.034988 4.784089 4.534415 4.870338 4.225636 5.534523 4.403832 4.429144 5.556831 4.452070 4.450052 2.306941 0.000000 4.168754 5.331489 2.243124 2.744317 4.983970 6.317574 5.386115 2.176732 3.452146 3.929761 1.090873 2.760804 3.456765 2.190983 6.212169 4.654640 7.065624 6.353857 6.809214 6.217455 4.679803 5.932087 4.349196 3.753835 0.000000 7.564048 2.566596 6.420807 5.349029 8.810565 9.917085 9.247577 3.928323 3.439426 2.169573 3.464629 6.340165 1.093417 2.193247 4.026885 8.720167 10.860826 9.778025 10.139258 10.232261 8.598884 9.466539 4.347722 5.852961 4.373497 0.000000 6.526693 4.546770 4.756882 4.653644 7.473940 8.764907 7.828012 3.424098 3.911857 3.424283 2.167724 5.135835 2.163840 1.095553 5.849995 7.155867 9.555470 8.720519 9.195258 8.673877 7.051634 8.283273 5.007463 5.504498 2.513774 2.522683 0.000000 6.768525 2.133740 7.111108 4.885765 8.265824 8.765534 8.995836 4.229935 2.871300 2.782037 5.197942 6.252654 4.098778 5.118155 1.108016 8.583330 9.862596 8.427725 8.621552 10.076782 8.835524 8.855551 2.366446 4.529167 6.219695 4.526965 6.120654 0.000000 6.774946 2.133713 7.112286 4.887569 8.262419 8.893648 8.695012 4.231939 2.872783 2.783206 5.200293 6.254807 4.100266 5.120250 1.108004 8.706511 9.982764 8.776091 8.629990 9.800332 8.441133 8.415869 2.367284 4.532516 6.222535 4.528018 6.122879 1.810637 0.000000 8.226181 2.047589 8.381681 6.228502 9.726340 10.330505 10.286240 5.371178 3.954325 3.331193 6.124211 7.611539 4.431366 5.709856 1.099876 10.063462 11.426774 10.084197 10.138243 11.386412 10.014901 10.087214 3.662778 5.957315 7.206109 4.491057 6.594342 1.803890 1.803917 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.631832"
                                 y3="-0.681805"
                                 z3="-0.120321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.468636"
                                 y3="-0.845278"
                                 z3="0.106645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.874816"
                                 y3="1.553582"
                                 z3="-0.211658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.409241"
                                 y3="-0.308861"
                                 z3="-0.062559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.057117"
                                 y3="-0.201117"
                                 z3="-0.147726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.860553"
                                 y3="-1.359395"
                                 z3="-0.74316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.482994"
                                 y3="0.189191"
                                 z3="1.27485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.88127"
                                 y3="0.290271"
                                 z3="-0.062457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.993659"
                                 y3="-0.593375"
                                 z3="0.022087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.30374"
                                 y3="-0.064406"
                                 z3="0.027216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.078584"
                                 y3="1.690482"
                                 z3="-0.141449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.642361"
                                 y3="0.320839"
                                 z3="-0.135701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.516831"
                                 y3="1.334987"
                                 z3="-0.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.40199"
                                 y3="2.188803"
                                 z3="-0.133881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.31179"
                                 y3="-2.297781"
                                 z3="0.187713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.084059"
                                 y3="0.687597"
                                 z3="-0.805624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.925402"
                                 y3="-1.075315"
                                 z3="-0.822707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.491043"
                                 y3="-1.617098"
                                 z3="-1.750367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.786944"
                                 y3="-2.25613"
                                 z3="-0.10268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.535406"
                                 y3="0.528106"
                                 z3="1.274216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.85798"
                                 y3="1.014079"
                                 z3="1.656234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.396454"
                                 y3="-0.675486"
                                 z3="1.956769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.82206"
                                 y3="-1.673848"
                                 z3="0.082173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.457103"
                                 y3="-1.328372"
                                 z3="-0.007464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.218833"
                                 y3="2.358703"
                                 z3="-0.207133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.541765"
                                 y3="1.715817"
                                 z3="-0.044548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.56118"
                                 y3="3.271017"
                                 z3="-0.194754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.801726"
                                 y3="-2.700435"
                                 z3="-0.709729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.752546"
                                 y3="-2.594249"
                                 z3="1.097123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.336019"
                                 y3="-2.69535"
                                 z3="0.238922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3860473 0.2320232 0.2057608</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= 7260 NPrTT= 36945 LenC2= 6370 LenP2D= 20846.</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= 180 RedAO= T EigKep= 6.31D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 174 174 174 175 175 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-707.372027269192</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.306572833668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065454435524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.571326235424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264753401756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.579342167761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008015932337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.659757707351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080415539590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.708874315891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049116608540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709429721454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555405562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709620517513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190796059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709629730207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009212695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709742995828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113265621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709740533523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002462305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743458873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002925350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743484850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743509404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743513160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743513245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.709743513258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-707.709743513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.042957986503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.554718195586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.191458451587e+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=135773245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118270 IEndB=      118270 NGot=   402653184 MDV=   269844720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269844720 LenY=   269811879</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652700 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=135663885.</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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 3.61D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.17D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 4.60D-01 9.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 2.32D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 1.91D-08 1.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 2.52D-12 1.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 6.52D-16 2.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 144.64 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">211.520 -1.394 143.329 1.557 -2.063 79.058</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.887 -8.389 283.072 5.487 -9.800 116.859</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">PT1234.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T16:37:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.79667 -18.79297 -18.74990 -14.04611 -10.04869 -9.96577 -9.96285 -9.95881 -9.95327 -9.90930 -9.90465 -9.89654 -9.89321 -9.89250 -9.88891 -1.00638 -0.96863 -0.92612 -0.87218 -0.77090 -0.72163 -0.68534 -0.67935 -0.63479 -0.62805 -0.59527 -0.55743 -0.53733 -0.51037 -0.49607 -0.48128 -0.44188 -0.43312 -0.41818 -0.41803 -0.41423 -0.40337 -0.39473 -0.38455 -0.37313 -0.37031 -0.35274 -0.34773 -0.34124 -0.33065 -0.32427 -0.31720 -0.31502 -0.29778 -0.29097 -0.28444 -0.25588 -0.24866 -0.22862 -0.20701 -0.18519</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.04226 -0.02654 0.00993 0.03931 0.05372 0.06652 0.08461 0.08836 0.10048 0.11040 0.11183 0.11602 0.13600 0.14688 0.14863 0.15471 0.16463 0.16517 0.16625 0.17509 0.17522 0.18497 0.18759 0.19329 0.20117 0.21100 0.21927 0.22941 0.23866 0.25844 0.26010 0.27145 0.27447 0.27621 0.28294 0.28835 0.29612 0.30127 0.30930 0.32191 0.32926 0.33662 0.33851 0.34892 0.36263 0.36411 0.37432 0.37929 0.38428 0.40417 0.40704 0.41542 0.41939 0.42428 0.43579 0.45779 0.46545 0.47566 0.48165 0.49750 0.52847 0.54543 0.57279 0.59166 0.60109 0.61899 0.64206 0.65482 0.66198 0.70311 0.73506 0.75233 0.78476 0.79299 0.79926 0.82407 0.83348 0.84511 0.86502 0.87753 0.90574 0.93456 0.95301 0.95870 0.96279 1.00457 1.02690 1.03764 1.04202 1.04393 1.05728 1.08016 1.08482 1.09787 1.10700 1.11311 1.12533 1.17869 1.19341 1.23927 1.25437 1.26695 1.32082 1.36504 1.43759 1.47871 1.68945 1.73913 1.78526 22.27763 22.38793 22.48294 22.50969 22.55208 22.56563 22.62311 22.62871 22.65467 22.69829 22.77874 31.49539 41.52466 41.54211 41.55774</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.326605 -0.269120 -0.273182 -0.469192 0.048845 -0.685422 -0.680850 0.516175 -0.595048 0.365078 -0.397122 0.257710 -0.385750 -0.173650 -0.537423 0.234440 0.209564 0.232290 0.220547 0.211723 0.254898 0.216535 0.235049 0.326336 0.300610 0.251245 0.226720 0.219195 0.219139 0.247266</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.326605 -0.269120 -0.273182 -0.142856 0.283285 -0.023022 0.002305 0.516175 -0.359999 0.365078 -0.096512 0.257710 -0.134505 0.053069 0.148178</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">-4.49284968e-01 -1.48557783e+00 1.20768541e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.11519753e+02 -1.39413032e+00 1.43328803e+02 1.55709985e+00 -2.06260496e+00 7.90582112e+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">-6.7689 0.0001 0.0004 0.0006 2.1741 7.0636 37.1643 42.0518 73.7887</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">36.7314 41.9407 73.7823 77.8371 97.2460 103.6453 168.3011 194.9040 199.2876 217.1749 243.2369 249.2260 261.9840 269.8043 345.4363 372.6254 395.0241 440.1676 451.0552 453.0556 534.4852 598.2526 599.1438 642.5753 690.3817 691.6676 700.1651 731.9842 791.6733 827.0345 842.5011 888.3196 900.3525 905.6261 926.7005 941.0268 976.4891 981.7766 990.5531 1025.6416 1085.2789 1104.5660 1110.7532 1154.1745 1156.3583 1159.5710 1169.6671 1185.4678 1194.7588 1276.3386 1312.2265 1322.7313 1339.2408 1380.8142 1394.0849 1396.3247 1411.8087 1439.4605 1456.9085 1464.8570 1466.6010 1469.7586 1473.2446 1487.6041 1492.7616 1524.3216 1607.5412 1614.5130 1660.8662 2954.4911 2987.8939 2992.3733 3026.9085 3040.6742 3083.2393 3093.2964 3097.4917 3102.8973 3123.3898 3138.9342 3141.5021 3175.6418 3198.3379 3544.5246</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.1531 4.1161 5.5736 4.0175 3.9140 4.1431 3.4057 1.0227 1.6376 2.8021 1.4022 3.8085 3.3359 1.9525 4.6413 3.4711 3.1788 4.5703 2.7968 2.7573 4.9847 4.0035 3.6665 1.5849 1.9572 7.1205 5.7418 4.8775 1.2769 4.1536 2.0213 5.2262 1.3840 2.7881 1.2344 1.3688 6.4767 1.3109 8.0458 3.6255 1.5054 1.8365 1.2610 2.2312 1.4640 2.1281 1.2776 1.8696 1.7950 2.5879 1.4819 1.3951 1.3239 1.2650 4.8018 1.2991 2.6868 1.2362 1.0537 1.0488 1.0503 1.1326 1.0509 1.0528 2.3640 2.1523 5.9042 6.0019 8.5369 1.0333 1.0356 1.0358 1.0865 1.1038 1.0994 1.0988 1.1006 1.1006 1.0987 1.0905 1.0887 1.0951 1.0951 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0025 0.0043 0.0179 0.0143 0.0218 0.0262 0.0568 0.0229 0.0383 0.0779 0.0489 0.1394 0.1349 0.0837 0.3263 0.2840 0.2923 0.5217 0.3353 0.3334 0.8390 0.8442 0.7755 0.3856 0.5496 2.0070 1.6584 1.5398 0.4715 1.6739 0.8453 2.4298 0.6610 1.3473 0.6246 0.7142 3.6386 0.7445 4.6513 2.2470 1.0447 1.3202 0.9166 1.7512 1.1534 1.6859 1.0298 1.5480 1.5097 2.4839 1.5034 1.4382 1.3990 1.4211 5.4983 1.4924 3.1553 1.5091 1.3178 1.3259 1.3310 1.4415 1.3439 1.3727 3.1037 2.9465 8.9895 9.2177 13.8746 5.3143 5.4474 5.4647 5.8653 6.0130 6.1576 6.1944 6.2218 6.2434 6.3153 6.3308 6.3305 6.5070 6.6003 7.9643</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0425 0.1501 2.6060 0.4440 10.0974 1.1477 1.9311 0.0344 0.0112 5.2479 0.2572 4.2533 15.8791 0.8052 1.2074 2.0643 8.1856 2.7129 2.6843 6.3473 4.5327 7.1350 7.7984 28.9547 26.0988 4.5768 49.5043 3.7760 27.3897 26.4421 89.7525 38.4636 2.8919 37.7276 2.7572 0.1866 41.1790 4.0532 107.5637 123.9803 29.5039 237.1076 0.2863 183.9445 12.5324 113.6207 123.2833 5.5739 120.0663 77.7400 18.2376 8.6956 10.0147 34.1221 146.9920 8.1347 102.3196 8.1255 6.0976 6.9951 13.2938 107.0256 2.7211 15.7944 118.4286 354.7332 43.6050 293.5544 211.8803 57.8693 16.6508 26.0579 6.5663 52.0657 7.5688 57.6600 19.8692 33.6574 25.8450 16.8659 8.1930 6.0586 5.1583 24.8217</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.00 -0.02 0.07 0.01 0.00 -0.07 0.00 -0.02 -0.09 0.00 -0.01 0.09 0.00 -0.02 -0.07 0.04 -0.13 0.09 -0.07 0.21 -0.15 0.00 0.00 0.07 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 0.01 0.00 0.00 0.04 -0.01 0.00 0.10 0.02 -0.01 -0.16 0.03 -0.13 -0.21 0.04 -0.15 0.01 0.08 -0.28 0.14 0.03 -0.02 0.24 -0.07 0.21 -0.26 -0.09 0.28 -0.26 -0.11 0.33 0.00 0.01 -0.01 -0.02 0.00 0.00 0.14 -0.01 0.00 0.14 0.00 0.01 0.03 -0.01 0.01 0.13 -0.01 0.05 -0.17 0.05 -0.07 -0.16 0.02 -0.01 -0.22 0.01 0.01 0.12 0.01 -0.01 -0.10 0.01 0.01 0.12 0.00 0.02 0.19 0.01 0.00 -0.05 0.09 0.03 -0.21 -0.18 -0.06 -0.08 0.01 0.01 0.10 0.00 0.00 0.08 0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 0.02 0.15 0.02 -0.01 -0.17 0.02 -0.01 -0.13 0.00 0.00 0.02 0.09 0.03 -0.01 0.10 0.03 -0.33 0.22 0.08 -0.17 0.01 0.00 -0.24 -0.18 -0.06 -0.20 -0.23 -0.08 0.04 -0.27 -0.09 -0.11 0.00 0.01 0.16 0.00 0.02 0.22 0.01 0.00 0.02 0.02 -0.02 -0.27 0.02 -0.01 -0.22 -0.07 -0.07 0.09 0.07 0.07 0.09 0.00 -0.01 -0.03 -0.01 -0.03 -0.10 0.02 0.03 -0.02 0.00 -0.01 0.43 0.00 -0.05 -0.13 0.00 0.01 -0.10 -0.03 -0.05 0.06 0.02 0.19 -0.14 0.00 -0.04 -0.07 0.01 -0.02 -0.08 0.00 0.00 -0.05 -0.02 -0.03 -0.03 0.00 -0.03 0.10 -0.02 0.01 -0.03 -0.03 -0.01 -0.01 0.05 0.03 0.13 -0.01 -0.07 -0.20 -0.03 -0.04 0.05 -0.06 -0.19 0.09 -0.04 0.03 0.17 0.03 0.20 -0.17 0.04 0.23 -0.25 0.02 0.27 -0.03 0.03 -0.03 -0.10 0.01 -0.07 -0.35 -0.03 -0.04 0.00 -0.03 0.02 -0.01 -0.05 -0.01 0.01 0.09 -0.08 0.16 0.03 0.12 0.14 0.06 0.06 0.20 -0.05 -0.06 0.02 0.07 0.10 -0.01 0.06 -0.11 -0.06 0.00 -0.14 0.05 0.00 0.09 0.01 -0.14 0.22 -0.06 0.02 0.09 0.02 -0.01 -0.11 0.03 0.04 -0.05 0.03 0.01 0.02 0.00 -0.07 -0.10 0.02 0.01 -0.12 0.00 -0.06 0.03 -0.01 -0.10 -0.03 0.00 0.18 0.09 -0.02 0.12 0.13 0.05 -0.09 0.37 -0.08 -0.14 0.22 -0.06 -0.28 0.18 -0.10 0.07 0.23 0.01 0.12 -0.01 0.06 -0.10 0.05 -0.02 0.10 -0.06 0.04 0.01 -0.13 0.09 -0.10 -0.14 0.02 -0.08 0.08 -0.03 -0.16 -0.02 -0.01 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                        y3="-1.382109"
                        z3="-0.515069"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.5863"
                        y3="0.377501"
                        z3="1.308191"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.755938"
                        y3="0.220595"
                        z3="-0.109486"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.853549"
                        y3="-0.669524"
                        z3="0.058815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.172812"
                        y3="-0.169307"
                        z3="-0.015179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.976996"
                        y3="1.598664"
                        z3="-0.349947"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.767608"
                        y3="0.292396"
                        z3="-0.149173"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.409644"
                        y3="1.207749"
                        z3="-0.254806"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.309071"
                        y3="2.06845"
                        z3="-0.418229"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.143167"
                        y3="-2.389526"
                        z3="0.383481"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.213135"
                        y3="0.628904"
                        z3="-0.821004"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-6.085834"
                        y3="-1.087945"
                        z3="-0.610956"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.677046"
                        y3="-1.759555"
                        z3="-1.491708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.956926"
                        y3="-2.201739"
                        z3="0.22204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.632328"
                        y3="0.734836"
                        z3="1.284286"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.940335"
                        y3="1.227824"
                        z3="1.584265"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.503959"
                        y3="-0.40584"
                        z3="2.082636"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.663619"
                        y3="-1.732629"
                        z3="0.243785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.610156"
                        y3="-1.354687"
                        z3="0.148483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.128397"
                        y3="2.271947"
                        z3="-0.478689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.441207"
                        y3="1.566558"
                        z3="-0.306719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.486614"
                        y3="3.13344"
                        z3="-0.603998"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.611111"
                        y3="-2.881182"
                        z3="-0.454904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.593892"
                        y3="-2.569917"
                        z3="1.328695"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.160809"
                        y3="-2.798837"
                        z3="0.464702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO3/c1-8(2)15-11(13)12-9-5-4-6-10(7-9)14-3/h4-8,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,15,14,11,13,9,5,8,10,12,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30OOO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4;s8;s2s9;s8;s1s3s4;s10;s11s13;s2;s5;s6;s6;s6;s7;s7;s7;s9;s4;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
