<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="4.14596"
                        y3="1.11231"
                        z3="0.60203"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.69609"
                        y3="-1.38012"
                        z3="0.13341"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.93406"
                        y3="0.64887"
                        z3="-0.57821"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.25938"
                        y3="-0.28098"
                        z3="-0.16728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.06202"
                        y3="0.35283"
                        z3="0.24092"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.72323"
                        y3="-0.96264"
                        z3="-0.47257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.38546"
                        y3="0.59166"
                        z3="0.3818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.62012"
                        y3="-0.89308"
                        z3="0.57622"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.88806"
                        y3="1.39304"
                        z3="-0.22266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80346"
                        y3="-0.0604"
                        z3="-0.02399"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.77817"
                        y3="0.08839"
                        z3="0.06903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.99216"
                        y3="-1.10371"
                        z3="0.44761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.25936"
                        y3="1.18928"
                        z3="-0.36118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3255"
                        y3="-0.22705"
                        z3="-0.10427"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.18197"
                        y3="-0.60738"
                        z3="-0.21848"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.48547"
                        y3="-1.94699"
                        z3="-0.01726"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.54567"
                        y3="-1.08856"
                        z3="-1.56193"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6634"
                        y3="1.5136"
                        z3="0.91663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.02049"
                        y3="-1.69513"
                        z3="0.94554"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.45472"
                        y3="2.3611"
                        z3="-0.48041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44216"
                        y3="-2.06872"
                        z3="0.70774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.91522"
                        y3="1.98827"
                        z3="-0.72605"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.08421"
                        y3="-1.13934"
                        z3="-0.64787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.43977"
                        y3="0.36433"
                        z3="-0.66258"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.39189"
                        y3="-0.5203"
                        z3="0.85627"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.85821"
                        y3="-1.36079"
                        z3="-0.63574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C11H11NO3"/>
               <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/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;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-12467.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=000290133.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">000290133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 4 4 10 7 8 9 11 15 16 17 14 18 12 19 13 20 12 13 14 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2115 1.2203 1.2201 1.4795 1.4738 1.4058 1.4069 1.5136 1.5227 1.1103 1.1109 1.338 1.1015 1.394 1.0909 1.3933 1.0915 1.4033 1.4041 1.4966 1.0961 1.0962 1.089 1.099 1.0985 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 3 7 7 8 11 11 11 15 15 16 5 5 14 5 5 12 5 5 13 4 4 12 1 1 6 8 8 10 9 9 10 7 7 11 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 6 6 6 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="42">3 10 10 8 9 9 15 16 17 16 17 17 14 18 18 12 19 19 13 20 20 12 13 13 6 14 14 10 21 21 10 22 22 11 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.8557 117.5534 117.5908 120.713 119.2319 120.0522 112.112 109.5825 109.2558 110.0931 110.072 105.5103 123.7901 115.4594 120.7479 120.1753 119.9486 119.8743 120.1671 120.0311 119.8008 119.3833 119.3913 121.2253 123.6918 121.5835 114.7245 119.1889 121.0109 119.8002 119.1888 121.0221 119.789 120.7257 122.565 116.7063 111.3184 111.396 111.5622 106.2855 108.0282 108.0201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 15 15 16 16 17 17 11 11 11 16 16 16 17 17 17 5 5 18 18 5 5 19 19 5 5 20 20 4 4 13 13 4 4 12 12 1 1 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">12 13 12 13 14 18 14 18 12 19 12 19 13 20 13 20 1 14 1 14 1 14 24 25 26 24 25 26 24 25 26 11 23 11 23 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 7 23 7 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-0.1651 179.8949 179.8922 -0.0478 49.8427 -130.7426 -130.7741 48.6406 179.5431 0.0256 0.1649 -179.3526 -179.8985 0.4523 -0.5111 179.8397 2.294 -177.8375 124.85 -55.2816 -120.0046 59.8639 -57.8136 60.6247 -178.5727 179.9207 -61.6411 59.1615 64.0195 -177.5423 -56.7397 179.5013 0.1429 0.1162 -179.2422 0.2375 -179.8286 179.7553 -0.3108 0.4442 -179.6787 -179.9059 -0.0287 179.7568 -0.1779 -0.3043 179.761 179.9016 0.0229 -0.0373 -179.9159 -3.0209 176.3739 177.1076 -3.4977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5419 LenP2D= 18147.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 6.31D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 133</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="72">0.00308 0.00469 0.00558 0.00640 0.00809 0.01627 0.01741 0.01914 0.01948 0.02059 0.02061 0.02088 0.02103 0.02115 0.02124 0.02273 0.02894 0.03233 0.04165 0.05274 0.05581 0.05664 0.09608 0.09933 0.13185 0.15317 0.15863 0.15998 0.16001 0.16003 0.16010 0.16020 0.16089 0.16165 0.20274 0.21915 0.21970 0.22046 0.22637 0.23189 0.24123 0.24991 0.25015 0.25173 0.25530 0.26856 0.30157 0.30977 0.32006 0.32521 0.32561 0.33023 0.33676 0.33804 0.33888 0.34109 0.34118 0.34280 0.34643 0.34781 0.35067 0.36515 0.41175 0.41811 0.44822 0.45014 0.45798 0.47427 0.58051 0.72413 0.95277 0.98619</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.28358173D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080128 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">2.39470 2.44192 2.44122 2.80097 2.77347 2.69854 2.69595 2.89024 2.90333 2.09951 2.09958 2.58713 2.07952 2.65124 2.06807 2.65607 2.07058 2.67377 2.66793 2.82595 2.06554 2.06530 2.07493 2.08514 2.08514 2.08672 2.16619 2.05821 2.05878 2.14998 2.06695 2.06626 1.98722 1.88130 1.88085 1.93671 1.93652 1.83363 2.22781 2.03720 2.01817 2.11245 2.09351 2.07722 2.11829 2.07855 2.08634 2.07673 2.07862 2.12783 2.13261 2.12399 2.02659 2.07380 2.12812 2.08126 2.06773 2.12985 2.08561 2.11189 2.13106 2.04023 1.93430 1.93433 1.93381 1.86719 1.89615 1.89618 0.00023 -3.14135 -3.14137 0.00024 0.00159 -3.14025 -3.13995 0.00140 -3.14154 0.00024 0.00000 -3.14141 3.14145 -0.00015 -0.00009 3.14150 0.00065 -3.14121 2.15718 -0.98468 -2.15530 0.98602 -1.03555 1.03484 3.14127 3.12148 -1.09132 1.01511 1.08987 -3.12292 -1.01650 3.14114 0.00010 -0.00021 -3.14125 0.00009 -3.14158 3.14151 -0.00016 0.00008 -3.14153 -3.14150 0.00006 3.14151 -0.00002 -0.00010 3.14156 3.14159 0.00002 0.00001 -3.14156 0.00123 -3.14089 -3.14010 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">0.00003 -0.00002 -0.00002 0.00008 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="123">-0.00002 -0.00004 -0.00004 0.00017 0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00006 -0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00008 0.00000 0.00002 0.00005 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00011 0.00000 0.00002 -0.00003 -0.00006 0.00001 0.00006 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00013 0.00008 0.00006 0.00001 -0.00058 -0.00049 -0.00053 -0.00044 -0.00008 -0.00021 -0.00014 -0.00026 0.00009 0.00004 0.00015 0.00009 -0.00032 -0.00036 -0.00036 -0.00040 -0.00037 -0.00041 -0.00018 -0.00019 -0.00017 -0.00008 -0.00009 -0.00008 -0.00015 -0.00016 -0.00014 -0.00004 -0.00009 -0.00013 -0.00018 0.00004 -0.00001 0.00017 0.00011 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00005 0.00005 0.00010 0.00001 -0.00001 -0.00005 -0.00006 0.00002 0.00007 0.00006 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">0.00004 -0.00001 -0.00001 0.00020 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 0.00008 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00012 -0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00004 0.00008 0.00011 0.00015 0.00048 0.00043 0.00035 0.00031 0.00002 0.00005 0.00014 0.00017 -0.00006 0.00003 -0.00017 -0.00008 -0.00093 -0.00093 -0.00105 -0.00106 -0.00105 -0.00106 -0.00045 -0.00045 -0.00043 -0.00033 -0.00033 -0.00031 -0.00027 -0.00027 -0.00026 -0.00001 0.00002 0.00004 0.00006 -0.00004 0.00002 -0.00007 -0.00001 0.00011 0.00008 0.00002 -0.00002 0.00002 -0.00004 -0.00003 -0.00009 -0.00005 -0.00002 0.00000 0.00003 0.00010 0.00007 0.00010 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00002 -0.00005 -0.00005 0.00037 0.00006 0.00000 -0.00002 0.00009 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00005 0.00001 0.00007 0.00000 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00006 -0.00002 -0.00013 0.00012 -0.00004 0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00005 -0.00006 0.00011 -0.00002 0.00003 -0.00001 -0.00006 0.00001 0.00004 -0.00006 0.00006 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00017 0.00017 0.00016 0.00016 -0.00011 -0.00006 -0.00017 -0.00013 -0.00007 -0.00016 0.00000 -0.00009 0.00003 0.00007 -0.00003 0.00001 -0.00125 -0.00129 -0.00141 -0.00145 -0.00143 -0.00147 -0.00063 -0.00064 -0.00060 -0.00041 -0.00042 -0.00039 -0.00042 -0.00043 -0.00040 -0.00005 -0.00007 -0.00009 -0.00011 0.00001 0.00001 0.00010 0.00010 0.00005 0.00004 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00012 0.00014 0.00016 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">2.39472 2.44187 2.44117 2.80135 2.77353 2.69854 2.69593 2.89033 2.90331 2.09953 2.09955 2.58712 2.07955 2.65129 2.06808 2.65614 2.07058 2.67375 2.66789 2.82596 2.06552 2.06528 2.07493 2.08515 2.08514 2.08673 2.16618 2.05823 2.05878 2.14992 2.06694 2.06632 1.98720 1.88117 1.88097 1.93667 1.93660 1.83361 2.22780 2.03721 2.01817 2.11243 2.09348 2.07728 2.11827 2.07855 2.08637 2.07668 2.07856 2.12794 2.13259 2.12402 2.02657 2.07375 2.12814 2.08130 2.06767 2.12991 2.08561 2.11189 2.13103 2.04027 1.93432 1.93433 1.93383 1.86717 1.89611 1.89620 0.00040 -3.14118 -3.14120 0.00040 0.00148 -3.14031 -3.14012 0.00127 3.14158 0.00008 0.00000 -3.14150 3.14148 -0.00007 -0.00012 3.14151 -0.00060 3.14068 2.15577 -0.98613 -2.15673 0.98455 -1.03618 1.03420 3.14066 3.12106 -1.09174 1.01472 1.08945 -3.12336 -1.01690 3.14109 0.00003 -0.00030 -3.14136 0.00010 -3.14157 -3.14158 -0.00006 0.00014 -3.14150 -3.14149 0.00006 3.14152 -0.00001 -0.00008 3.14158 3.14155 0.00000 -0.00003 -3.14159 0.00134 -3.14075 -3.13994 0.00115</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">0.000076 0.000009 0.003517 0.000801</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">-4.954205e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 4 4 10 7 8 9 11 15 16 17 14 18 12 19 13 20 12 13 14 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2672 1.2922 1.2918 1.4822 1.4677 1.428 1.4266 1.5294 1.5364 1.111 1.111 1.369 1.1004 1.403 1.0944 1.4055 1.0957 1.4149 1.4118 1.4954 1.093 1.0929 1.098 1.1034 1.1034 1.1042</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 3 7 7 8 11 11 11 15 15 16 5 5 14 5 5 12 5 5 13 4 4 12 1 1 6 8 8 10 9 9 10 7 7 11 6 6 6 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">4 4 4 5 5 5 6 6 6 6 6 6 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="42">3 10 10 8 9 9 15 16 17 16 17 17 14 18 18 12 19 19 13 20 20 12 13 13 6 14 14 10 21 21 10 22 22 11 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.1138 117.9267 117.9595 123.1845 118.4275 118.388 113.8595 107.7907 107.7647 110.9653 110.9545 105.059 127.644 116.7232 115.6329 121.0347 119.9493 119.0161 121.3692 119.0922 119.5385 118.988 119.0961 121.9159 122.1894 121.6958 116.1148 118.8202 121.9325 119.2473 118.472 122.0314 119.4966 121.0022 122.101 116.8968 110.8271 110.829 110.7993 106.9823 108.6416 108.6433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 15 15 16 16 17 17 11 11 11 16 16 16 17 17 17 5 5 18 18 5 5 19 19 5 5 20 20 4 4 13 13 4 4 12 12 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">12 13 12 13 14 18 14 18 12 19 12 19 13 20 13 20 1 14 1 14 1 14 24 25 26 24 25 26 24 25 26 11 23 11 23 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 7 23 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">0.0131 -179.9861 -179.9871 0.0137 0.0912 -179.923 -179.9058 0.0801 180.0033 0.0135 0.0002 -179.9896 179.9918 -0.0085 -0.0053 179.9944 0.0373 180.0217 123.5975 -56.4181 -123.4896 56.4948 -59.3327 59.2919 179.9813 178.8475 -62.5279 58.1615 62.445 -178.9304 -58.241 179.9741 0.0057 -0.0119 -179.9803 0.0052 -179.999 -180.005 -0.0091 0.0048 -179.9966 -179.9949 0.0037 179.9951 -0.0009 -0.0057 179.9983 180.0 0.0013 0.0008 -179.9979 0.0702 -179.9598 -179.9143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.145961"
                                 y3="1.112308"
                                 z3="0.602026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.696086"
                                 y3="-1.380118"
                                 z3="0.133414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.934058"
                                 y3="0.648874"
                                 z3="-0.57821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.259375"
                                 y3="-0.280979"
                                 z3="-0.167282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.062023"
                                 y3="0.352833"
                                 z3="0.240916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.723232"
                                 y3="-0.962637"
                                 z3="-0.472573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.385457"
                                 y3="0.591658"
                                 z3="0.381795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.620124"
                                 y3="-0.893076"
                                 z3="0.576215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.888059"
                                 y3="1.393037"
                                 z3="-0.222657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.803455"
                                 y3="-0.060403"
                                 z3="-0.023992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.778174"
                                 y3="0.088388"
                                 z3="0.069027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.992155"
                                 y3="-1.103711"
                                 z3="0.447614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.259362"
                                 y3="1.189278"
                                 z3="-0.361182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.325498"
                                 y3="-0.227046"
                                 z3="-0.104266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.181971"
                                 y3="-0.607381"
                                 z3="-0.218479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.485473"
                                 y3="-1.946985"
                                 z3="-0.017257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.545669"
                                 y3="-1.088557"
                                 z3="-1.561927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.663396"
                                 y3="1.513599"
                                 z3="0.916629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.020489"
                                 y3="-1.695127"
                                 z3="0.945537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.454718"
                                 y3="2.361099"
                                 z3="-0.480413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.442155"
                                 y3="-2.068721"
                                 z3="0.707737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.915222"
                                 y3="1.988269"
                                 z3="-0.726052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.08421"
                                 y3="-1.139343"
                                 z3="-0.647872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.439765"
                                 y3="0.364326"
                                 z3="-0.662577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.391885"
                                 y3="-0.520298"
                                 z3="0.856272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.858213"
                                 y3="-1.360787"
                                 z3="-0.635744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.198564 0.000000 9.168123 2.163296 0.000000 8.554692 1.220345 1.220117 0.000000 4.291192 4.948658 4.949276 4.264517 0.000000 2.406949 9.448019 9.791393 9.013606 5.013800 0.000000 2.817794 6.398028 6.392273 5.738215 1.473799 3.779751 0.000000 5.170860 4.128771 4.724440 3.764518 1.405771 5.445755 2.502916 0.000000 5.108842 4.724219 4.129201 3.764461 1.406862 6.090833 2.485246 2.436452 0.000000 7.075417 2.312677 2.312942 1.479489 2.785030 7.593831 4.258736 2.412577 2.412612 0.000000 1.211514 8.600799 8.754202 8.049501 3.853127 1.513644 2.464995 4.534924 4.853959 6.583968 0.000000 6.527714 2.736122 3.574725 2.489030 2.426861 6.779607 3.779798 1.394050 2.811057 1.403250 5.904331 0.000000 6.477797 3.575478 2.737359 2.489840 2.427027 7.307514 3.767475 2.811052 1.393262 1.404079 6.152144 2.446089 0.000000 2.367869 7.119600 7.327552 6.585395 2.481062 2.534930 1.337987 3.095697 3.600782 5.132287 1.496595 4.440185 4.805509 0.000000 2.788529 10.911145 11.192573 10.446572 6.334076 1.522725 4.980419 6.854317 7.347586 9.004160 2.518927 8.216225 8.631596 3.876865 0.000000 3.139754 9.200275 9.786762 8.903395 5.102503 1.110308 4.026667 5.246909 6.330307 7.529124 2.156493 6.548808 7.446290 2.762472 2.170976 0.000000 3.112277 9.400491 9.687703 8.951314 5.153511 1.110890 4.072851 5.594219 6.121875 7.578388 2.152733 6.839710 7.275903 2.792156 2.171144 1.768199 0.000000 2.534391 7.030650 6.819728 6.282881 2.186558 4.174233 1.101487 3.335031 2.796861 4.828562 2.687367 4.520325 4.138359 2.123782 5.119038 4.562006 4.606729 0.000000 5.001921 4.796338 5.688909 4.642781 2.167358 4.966223 2.722192 1.090903 3.424455 3.403964 4.250811 2.156023 3.901926 2.927527 6.364117 4.574548 5.208892 3.604983 0.000000 4.888497 5.688822 4.796433 4.642633 2.169714 6.152922 2.694544 3.425416 1.091497 3.404197 4.835750 3.902545 2.155022 3.817012 7.275034 6.571118 6.170386 2.675143 4.325751 0.000000 7.316652 2.425742 3.904941 2.695175 3.427371 7.345701 4.672737 2.172380 3.906996 2.167788 6.614648 1.096088 3.433738 5.175097 8.795962 6.966525 7.412272 5.452724 2.502146 4.998491 0.000000 7.238191 3.905917 2.427248 2.696008 3.427889 8.192562 4.655501 3.907112 2.171888 2.168510 7.003088 3.433640 1.096207 5.723581 9.473856 8.411831 8.113596 4.887479 4.998001 2.500684 4.328823 0.000000 3.298938 6.829407 7.242835 6.419410 2.760951 2.650734 2.131862 2.978667 3.927867 5.044067 2.211511 4.221150 4.936728 1.089042 4.154396 2.610752 2.626187 3.108512 2.665857 4.327504 4.815537 5.897660 0.000000 2.724011 11.299728 11.377695 10.730020 6.564273 2.177939 5.166084 7.277204 7.412744 9.274983 2.774068 8.630465 8.743351 4.193879 1.099043 3.094811 2.550941 5.160273 6.930691 7.180124 9.310531 9.495104 4.607830 0.000000 2.788228 11.144726 11.476136 10.703003 6.541708 2.178508 5.150330 7.027494 7.604112 9.248819 2.796737 8.414244 8.902186 4.188572 1.098516 2.536315 3.095015 5.147717 6.479420 7.547526 8.969946 9.768260 4.604534 1.758339 0.000000 3.873575 11.579888 11.962429 11.179723 7.182945 2.177910 5.899024 7.590331 8.231580 9.767961 3.476126 8.920133 9.471451 4.702483 1.095004 2.521121 2.505950 6.136618 7.026144 8.207041 9.423532 10.331716 4.779152 1.775340 1.774823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4617554 0.1871410 0.1779103</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.97639 -9.95206 -9.94358 -9.94344 -9.93995 -9.93952 -9.93900 -9.92604 -9.91412 -9.88735 -1.17755 -1.00719 -0.99015 -0.83379 -0.77566 -0.73443 -0.71859 -0.71479 -0.65888 -0.60818 -0.58965 -0.56041 -0.53775 -0.50759 -0.50456 -0.48885 -0.46883 -0.46061 -0.43936 -0.43309 -0.42845 -0.42673 -0.41240 -0.40375 -0.37253 -0.36749 -0.35695 -0.34982 -0.33814 -0.33174 -0.32530 -0.30960 -0.28789 -0.28188 -0.26543 -0.26512 -0.24936 -0.24651 -0.21464</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.13238 -0.10170 -0.07081 -0.04323 0.00576 0.06033 0.07120 0.07873 0.08782 0.11234 0.11566 0.11717 0.13091 0.14444 0.14809 0.15355 0.16301 0.16390 0.17197 0.18229 0.18630 0.18922 0.19288 0.21205 0.22708 0.23775 0.24048 0.24519 0.25747 0.26089 0.26989 0.27058 0.28974 0.29919 0.30575 0.31134 0.31534 0.32175 0.33436 0.34744 0.34861 0.35582 0.35997 0.37633 0.37945 0.38695 0.39539 0.40365 0.41263 0.42296 0.42934 0.43739 0.46429 0.46935 0.47951 0.50012 0.52647 0.52921 0.53890 0.55294 0.55755 0.58086 0.58777 0.60931 0.62415 0.64173 0.65337 0.67175 0.68212 0.70083 0.70725 0.73536 0.75703 0.77328 0.81442 0.83964 0.84058 0.87072 0.88250 0.89006 0.90089 0.91790 0.94530 0.95230 1.00741 1.01109 1.02295 1.04798 1.06043 1.08679 1.10022 1.15146 1.16383 1.20911 1.27747 1.30017 1.34031 1.35846 1.38941 1.44173 1.56198 1.63805 1.79387 22.25675 22.42374 22.50076 22.54021 22.54566 22.57395 22.61813 22.65642 22.68656 22.72597 22.76134 31.33060 41.46501 41.52741 41.58893</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13245 0.85922 0.97518 0.84038 1.32596 1.08602 0.99194 0.41746 0.23853 0.31363 1.13260 0.85893 0.98214 0.90707 1.31715 0.97602 1.05674 0.39867 0.20828 0.34727 1.13260 0.85893 0.98218 0.90737 1.23681 1.08046 1.03254 0.35092 0.26971 0.33280 1.15949 0.83052 0.90147 0.55707 1.03214 0.97022 0.98209 0.19021 0.07067 0.26617 1.17437 0.81387 0.76230 0.41832 0.92168 0.91266 0.77060 -0.12734 -0.19157 0.15112 1.17423 0.81418 0.72636 0.63486 0.88398 0.89905 0.91025 0.07958 0.17802 0.20077 1.17441 0.81391 0.75935 0.54803 0.91980 0.90878 0.77637 0.02361 0.14942 0.18430 1.17436 0.81399 0.75286 0.55182 0.92868 0.91161 0.78714 0.09656 0.12256 0.22319 1.17436 0.81401 0.75194 0.55888 0.91801 0.92747 0.78295 0.04830 0.17162 0.21419 1.17437 0.81396 0.76852 0.36004 0.78517 0.94521 0.85703 -0.03700 -0.17579 0.17004 1.17457 0.81387 0.79374 0.32115 0.93500 0.84253 0.71629 0.03464 0.04312 0.12640 1.17437 0.81402 0.75486 0.55361 0.92922 0.93226 0.76242 0.08865 0.15285 0.19906 1.17437 0.81402 0.75485 0.55641 0.94119 0.91593 0.76656 0.11679 0.11223 0.20434 1.17440 0.81394 0.75980 0.51877 0.91407 0.89561 0.81252 0.04501 0.14253 0.22024 1.17420 0.81437 0.72470 0.67966 0.86306 0.93044 0.93189 0.13711 0.20572 0.22722 0.50686 0.26043 0.50622 0.25810 0.50631 0.21843 0.51545 0.22270 0.51504 0.22528 0.50614 0.20907 0.50611 0.20820 0.51692 0.23477 0.51032 0.25596 0.51102 0.25821 0.51454 0.26800</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7448 -1.4403 -0.6884</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0709</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.9501 -83.7861 -87.3168</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4621 -6.8449 -1.8188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.5991 12.5649 9.0342 -13.4621 -6.8449 -1.8188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.2245 13.0379 -3.5403 -13.5978 -28.2527 -14.3125 -14.8054 0.5158 -2.6241 -5.4500</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7636.9267 -502.2487 -179.9181 -232.0761 -193.4931 1.6983 -3.6905 -18.6133 15.7687 -1280.7377 -1128.6265 -116.4190 0.9023 -12.5076 11.7359</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.141969"
                                 y3="1.302946"
                                 z3="-0.067828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.799177"
                                 y3="-1.429831"
                                 z3="0.038566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.096435"
                                 y3="0.833326"
                                 z3="0.067528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.347624"
                                 y3="-0.219104"
                                 z3="0.044771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.080129"
                                 y3="0.333403"
                                 z3="-0.014277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.842289"
                                 y3="-1.046031"
                                 z3="-0.111314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365993"
                                 y3="0.58315"
                                 z3="-0.03374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.647104"
                                 y3="-0.97721"
                                 z3="-0.020089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.962579"
                                 y3="1.454071"
                                 z3="0.011645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.878166"
                                 y3="-0.026151"
                                 z3="0.024503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.808312"
                                 y3="0.080491"
                                 z3="-0.078888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.037468"
                                 y3="-1.163922"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.357925"
                                 y3="1.28629"
                                 z3="0.03106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.374122"
                                 y3="-0.342707"
                                 z3="-0.061227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.29752"
                                 y3="-0.553607"
                                 z3="-0.127835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.655143"
                                 y3="-1.70388"
                                 z3="0.764222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.626749"
                                 y3="-1.678553"
                                 z3="-0.998945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.686514"
                                 y3="1.635843"
                                 z3="-0.025676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.006153"
                                 y3="-1.855009"
                                 z3="-0.039639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.539932"
                                 y3="2.464967"
                                 z3="0.016446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.48711"
                                 y3="-2.16018"
                                 z3="-0.004969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.043823"
                                 y3="2.136933"
                                 z3="0.050926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.174651"
                                 y3="-1.422389"
                                 z3="-0.07186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.486364"
                                 y3="0.082777"
                                 z3="-1.009231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.514737"
                                 y3="0.058531"
                                 z3="0.764137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.999554"
                                 y3="-1.405654"
                                 z3="-0.150736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.350052 0.000000 9.251322 2.282779 0.000000 8.625688 1.292207 1.291837 0.000000 4.332320 5.037975 5.041819 4.303517 0.000000 2.451538 9.650266 10.116433 9.228363 5.112970 0.000000 2.867980 6.485880 6.468061 5.770199 1.467659 3.839907 0.000000 5.304395 4.177082 4.804401 3.777934 1.428006 5.490582 2.547051 0.000000 5.107403 4.799697 4.180575 3.776127 1.426635 6.321561 2.486526 2.451869 0.000000 7.145440 2.379243 2.379342 1.482211 2.821310 7.788712 4.288068 2.425725 2.420887 0.000000 1.267220 8.739779 8.937713 8.162374 3.897194 1.529448 2.493918 4.579620 4.965514 6.688128 0.000000 6.653974 2.774761 3.653896 2.496314 2.464414 6.881654 3.825819 1.402977 2.830094 1.414899 5.977274 0.000000 6.500667 3.651997 2.775958 2.495055 2.469494 7.569879 3.790273 2.837773 1.405530 1.411805 6.283989 2.471285 0.000000 2.415264 7.255895 7.563654 6.723718 2.546111 2.566909 1.369048 3.087409 3.790422 5.262517 1.495429 4.487780 5.005438 0.000000 2.845486 11.132481 11.479719 10.651796 6.440038 1.536375 5.061721 6.958365 7.533874 9.192095 2.569169 8.358267 8.850265 3.929626 0.000000 3.161749 9.486087 10.100300 9.152704 5.213385 1.111014 4.084820 5.408975 6.488284 7.753238 2.147542 6.757806 7.659096 2.781585 2.194605 0.000000 3.160907 9.486115 10.098872 9.151979 5.212701 1.111049 4.084049 5.409581 6.486542 7.752524 2.147226 6.758168 7.657472 2.781750 2.194496 1.763578 0.000000 2.478276 7.174027 6.830894 6.313209 2.194882 4.142306 1.100436 3.503405 2.655585 4.858090 2.631345 4.659114 4.059913 2.094929 5.105438 4.537669 4.536238 0.000000 5.203696 4.824737 5.768451 4.651740 2.190259 4.903855 2.791742 1.094375 3.448345 3.415865 4.266628 2.157659 3.932126 2.809769 6.425163 4.720396 4.722427 3.874255 0.000000 4.824685 5.771578 4.840102 4.658708 2.180809 6.427421 2.678862 3.444039 1.095703 3.416588 4.960045 3.925781 2.166701 4.047318 7.475517 6.702780 6.700327 2.376191 4.354716 0.000000 7.479431 2.425068 3.971764 2.689194 3.465775 7.414360 4.730021 2.187526 3.922662 2.169763 6.682695 1.093034 3.449078 5.190179 8.931175 7.198031 7.199094 5.641751 2.512109 5.018361 0.000000 7.235001 3.975327 2.431642 2.692739 3.469936 8.505784 4.676312 3.930292 2.190758 2.169579 7.155248 3.451243 1.092907 5.959474 9.722739 8.633349 8.631214 4.757421 5.024556 2.525523 4.333386 0.000000 3.361221 6.974706 7.614222 6.633368 2.858349 2.694345 2.162769 2.857125 4.257137 5.243065 2.219808 4.220639 5.281267 1.098005 4.213782 2.632700 2.633988 3.097288 2.211466 4.742183 4.720257 6.317937 0.000000 2.805573 11.434566 11.656928 10.889323 6.646171 2.187109 5.236426 7.279309 7.642604 9.422043 2.835049 8.673338 8.986217 4.241495 1.103407 3.112980 2.561359 5.139839 6.832881 7.489705 9.303905 9.806527 4.662087 0.000000 2.805488 11.434436 11.657825 10.889695 6.646333 2.187134 5.236544 7.278718 7.643562 9.422359 2.834768 8.672936 8.987153 4.241098 1.103408 2.562066 3.112944 5.140375 6.831498 7.491217 9.303089 9.807880 4.661369 1.773760 0.000000 3.938170 11.800274 12.303398 11.410721 7.291423 2.187389 5.975452 7.659765 8.461676 9.975123 3.521052 9.041496 9.738686 4.746839 1.104246 2.534235 2.534587 6.123294 7.008703 8.476644 9.517739 10.651761 4.825576 1.793266 1.793286 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4911060 0.1817023 0.1697085</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6328 NPrTT= 32733 LenC2= 5373 LenP2D= 17994.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 5.84D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26.</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">-704.789225352302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.191626315674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.597599036628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.616936284881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.574690030794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.012039204802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.395102919921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.151843190132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139803985331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.179041869823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027198679691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.185729483612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006687613788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186323279922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000593796311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186595389887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000272109965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186648285630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052895742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186660311984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012026354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186666528697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006216713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186672323829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005795132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186673289391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000965562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630426851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042862540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630540202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630494235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630555785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630572592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630572810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630572890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.186630572893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-705.186630573</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.028730922800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.399764772388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.114904028195e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.47332443e+00 -5.66655470e-01 -2.70824645e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026667959 0.064560029 0.034129801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032514258 -0.087570299 0.024282604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051580081 0.074910943 -0.032715563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068701949 0.010339551 0.007101175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013591675 0.002938101 0.001957464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007747416 -0.006174035 -0.003082611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022072621 0.014485451 0.007968013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001765882 -0.007320121 -0.000191839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415748 0.006980631 0.001031494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009719215 0.001513021 0.000859131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028984591 -0.058344068 -0.030809982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009485972 -0.011918630 0.002038965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011922125 0.008593364 -0.005084566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019669469 -0.010227570 -0.003112744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007016086 0.002295706 0.000902955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002615350 0.000812105 -0.000343227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002643847 0.000318245 0.000734772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005474515 -0.000556105 -0.003737898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001720823 -0.001073129 0.001413932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359682 0.001826292 -0.000268907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558286 0.001999269 -0.000512019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043201 -0.002136349 0.000564328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913594 -0.004396889 -0.002660424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013634 0.002791484 -0.001659963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051063 0.000023437 0.003694601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003293296 -0.004670434 -0.002499495</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087570299</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021856695</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">-705.210722264468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748768877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026504408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748284053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000484823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748917614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000633560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748896057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748993219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748996676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748996806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748996835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210748996839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-705.210748997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.018971580280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.370913977101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.101112622649e+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=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.807231 -18.807210 -18.764051 -14.218041 -9.999296 -9.989107 -9.962646 -9.951690 -9.951200 -9.949151 -9.948126 -9.947256 -9.936773 -9.918992 -9.891494 -1.116158 -0.960946 -0.957470 -0.832805 -0.774729 -0.733379 -0.721434 -0.711923 -0.662735 -0.610560 -0.595373 -0.565771 -0.540568 -0.505640 -0.491766 -0.475764 -0.468895 -0.459876 -0.437068 -0.436173 -0.423531 -0.423180 -0.416442 -0.391683 -0.375314 -0.372063 -0.356007 -0.348485 -0.336462 -0.334306 -0.323743 -0.310941 -0.301614 -0.277428 -0.268303 -0.263717 -0.245296 -0.242585 -0.214368 -0.153319 -0.115183 -0.078127 -0.048578 0.004637 0.044082 0.069776 0.075129 0.077546 0.089658 0.102315 0.104491 0.130638 0.134102 0.138974 0.149020 0.156774 0.160351 0.166407 0.173899 0.178059 0.185099 0.187500 0.206537 0.222382 0.226786 0.232645 0.236172 0.255558 0.262895 0.264410 0.264457 0.286512 0.292785 0.301550 0.302001 0.307912 0.316897 0.326286 0.333162 0.341839 0.345326 0.347749 0.359838 0.371770 0.380714 0.381572 0.384013 0.401197 0.419866 0.423814 0.447628 0.455400 0.458075 0.465306 0.471538 0.500862 0.520309 0.529499 0.538852 0.551643 0.556207 0.579757 0.595464 0.613385 0.629748 0.667236 0.670798 0.689693 0.697477 0.727245 0.731511 0.751531 0.797106 0.817070 0.838101 0.849691 0.877443 0.880201 0.899328 0.903762 0.925358 0.931581 0.968350 1.014474 1.029670 1.033232 1.052183 1.076514 1.086309 1.115098 1.154133 1.174205 1.212614 1.293208 1.299243 1.347569 1.361968 1.409742 1.447256 1.533889 1.639738 1.733912 22.246173 22.428465 22.483948 22.533862 22.553538 22.566949 22.623385 22.647321 22.690397 22.720527 22.745862 31.334923 41.441250 41.525428 41.546189</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116442 29.117241 29.117287 22.046835 15.956673 15.954581 15.954794 15.953893 15.953937 15.954216 15.954339 15.953790 15.953506 15.956318 15.957435 2.495647 2.818041 2.620751 1.562864 1.709895 1.717156 1.634688 1.512200 1.831647 1.647883 1.466807 1.758988 1.352394 2.098067 1.447786 1.702765 1.613798 1.895218 1.924022 1.338960 0.950796 1.528878 1.211890 1.636312 1.016206 1.654432 1.478955 1.339079 1.387294 1.437055 1.355384 1.107500 1.422619 2.069665 1.547845 2.386518 2.587833 1.463004 2.316447 2.173585 1.999800 1.413680 1.882599 1.727104 2.355396 1.226966 1.770950 1.364898 1.821847 1.347360 1.220203 1.321127 1.831654 1.549011 1.927380 0.913174 1.226718 1.761042 1.920426 1.574563 1.024567 1.378369 1.779004 1.742237 1.482732 1.272225 1.808515 1.223249 1.307477 1.407609 1.550257 1.328805 1.610901 1.989761 1.314076 1.728165 1.291376 1.397448 1.810663 1.672956 1.413590 2.300010 2.147069 1.917245 1.747960 1.446701 2.115664 2.454996 1.886535 1.563545 2.296394 1.443365 2.611740 1.575962 2.440707 2.802494 2.640125 1.968517 2.286661 2.734669 2.485101 2.516507 2.970905 2.339483 2.171009 2.649919 2.334262 2.232019 2.402726 2.308207 2.370373 2.671695 2.142533 2.410594 2.440742 2.496364 3.005168 2.818862 2.866653 2.852140 2.932710 3.030872 2.825147 3.059432 2.930064 2.984233 2.466152 2.617710 2.717651 2.932179 2.649485 2.585703 2.658297 2.744167 2.805969 3.039910 3.372666 2.989104 2.972135 4.865113 5.132881 5.359977 57.411135 57.411420 57.410838 57.406808 57.408524 57.399452 57.392772 57.375595 57.399417 57.395929 57.382825 80.066785 105.851875 105.845373 105.838778</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.018971580280D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1781.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:28:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13255 0.85915 0.97760 0.86905 1.32620 1.07945 0.95518 0.43936 0.22880 0.35584 1.13277 0.85882 0.99170 0.93093 1.31796 0.92776 1.03888 0.42295 0.21353 0.37109 1.13277 0.85882 0.99176 0.93136 1.21230 1.03360 1.03849 0.36552 0.27007 0.37042 1.15966 0.83047 0.89486 0.64501 1.00398 0.94257 0.96190 0.17460 0.04571 0.31371 1.17440 0.81391 0.76213 0.42902 0.91879 0.92126 0.75083 -0.12560 -0.36914 0.20948 1.17426 0.81418 0.72568 0.64351 0.87651 0.88891 0.91344 0.08045 0.17295 0.20121 1.17443 0.81390 0.76068 0.55893 0.91557 0.97081 0.70595 -0.00637 0.16596 0.20754 1.17437 0.81400 0.75146 0.57587 0.92814 0.93242 0.75238 0.09139 0.09974 0.23350 1.17440 0.81400 0.75383 0.57381 0.92137 0.94030 0.74559 0.07487 0.13261 0.23893 1.17441 0.81397 0.76998 0.36868 0.77546 0.95621 0.83582 -0.07192 -0.22285 0.22290 1.17466 0.81387 0.79175 0.35788 0.92553 0.86657 0.65980 0.03243 0.00482 0.17649 1.17438 0.81400 0.75441 0.56959 0.92588 0.95013 0.73879 0.08922 0.13627 0.21454 1.17438 0.81401 0.75394 0.58023 0.94442 0.93354 0.73721 0.11634 0.10566 0.21080 1.17441 0.81393 0.75415 0.56031 0.91026 0.93719 0.75635 0.03201 0.10155 0.25633 1.17423 0.81439 0.72448 0.68675 0.85479 0.92204 0.93400 0.13869 0.18711 0.23864 0.50665 0.26099 0.50662 0.26098 0.50803 0.21556 0.51563 0.24499 0.51310 0.23496 0.50610 0.20551 0.50599 0.20371 0.51505 0.26261 0.50851 0.25954 0.50851 0.25955 0.51067 0.27724</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.223168 -0.206413 -0.205104 0.027532 0.514913 -0.491102 -0.267392 -0.353269 -0.369720 0.377343 0.196223 -0.367215 -0.370526 -0.296485 -0.675113 0.232367 0.232394 0.276407 0.239380 0.251939 0.288380 0.290302 0.222337 0.231953 0.231942 0.212093</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.53525565e+00 -7.79727287e-01 -3.48300729e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9022 -1.9819 -0.0885</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.6268 -83.4814 -88.5810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.5882 0.2089 0.3382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.0637 14.0817 8.9820 -15.5882 0.2089 0.3382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">150.5585 7.0959 6.0328 -15.0146 -39.9936 -0.8297 -12.2896 0.9846 1.9953 0.9001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8034.2321 -559.5516 -104.3269 -240.7766 65.7095 6.8389 -2.6278 54.1233 -4.2363 -1360.1987 -1146.4499 -122.2571 2.7557 19.3192 22.5464</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-705.210749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.65E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.63E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.1472891,10.469363,6.6779261,-11.5894378,0.1552783,0.2514546</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5352557 -0.7797273 -0.0348301</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.14196866"
                        y3="1.30294649"
                        z3="-0.06782777">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016274 0.000030658 0.000003773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002689 0.000019198 -0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004883 -0.000016417 -0.000003598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000076873 -0.000013382 0.000010303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021705 -0.000002019 -0.000002939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008768 -0.000007665 -0.000033115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010114 -0.000018515 -0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012081 -0.000002084 0.000005753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025548 0.000005529 0.000001505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000074995 0.000022765 -0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000025811 -0.000015944 0.000021918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012104 -0.000009041 -0.000001622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000026644 0.000001865 -0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004004 0.000006101 -0.000014171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011737 -0.000005867 0.000004800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002919 0.000000132 0.000006672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000824 -0.000006955 0.000010705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002299 0.000011320 0.000005740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005714 -0.000001207 -0.000001927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002798 -0.000000086 0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000945 0.000003838 0.000000881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001214 -0.000004291 0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004757 -0.000002338 0.000002745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006679 0.000000808 -0.000005324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001657 0.000004821 -0.000000911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003030 -0.000001222 -0.000000757</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.79917665"
                        y3="-1.42983117"
                        z3="0.03856591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.0964348"
                        y3="0.83332585"
                        z3="0.06752802"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.34762392"
                        y3="-0.21910363"
                        z3="0.04477062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.08012938"
                        y3="0.33340284"
                        z3="-0.01427652"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.84228949"
                        y3="-1.0460312"
                        z3="-0.1113142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36599324"
                        y3="0.58315046"
                        z3="-0.03373979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64710363"
                        y3="-0.97721033"
                        z3="-0.0200889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96257944"
                        y3="1.45407084"
                        z3="0.01164522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87816563"
                        y3="-0.02615104"
                        z3="0.02450329"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8083124"
                        y3="0.08049094"
                        z3="-0.07888838"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03746794"
                        y3="-1.16392232"
                        z3="-0.00085253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35792456"
                        y3="1.28628954"
                        z3="0.03106048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37412238"
                        y3="-0.3427069"
                        z3="-0.06122671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.29751965"
                        y3="-0.55360716"
                        z3="-0.12783471"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.65514322"
                        y3="-1.70387954"
                        z3="0.76422185"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.62674949"
                        y3="-1.67855332"
                        z3="-0.99894534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.68651424"
                        y3="1.6358425"
                        z3="-0.02567628"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00615306"
                        y3="-1.85500911"
                        z3="-0.03963927"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.53993179"
                        y3="2.46496732"
                        z3="0.01644609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48711018"
                        y3="-2.16017983"
                        z3="-0.00496896"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.04382336"
                        y3="2.13693296"
                        z3="0.05092642"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.17465135"
                        y3="-1.42238932"
                        z3="-0.07185983"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.48636414"
                        y3="0.08277734"
                        z3="-1.0092307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.51473732"
                        y3="0.05853129"
                        z3="0.76413678"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.99955365"
                        y3="-1.40565354"
                        z3="-0.15073581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11NO3)]</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="4.14197"
                        y3="1.30295"
                        z3="-0.06783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.79918"
                        y3="-1.42983"
                        z3="0.03857"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.09643"
                        y3="0.83333"
                        z3="0.06753"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.34762"
                        y3="-0.2191"
                        z3="0.04477"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.08013"
                        y3="0.3334"
                        z3="-0.01428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.84229"
                        y3="-1.04603"
                        z3="-0.11131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36599"
                        y3="0.58315"
                        z3="-0.03374"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6471"
                        y3="-0.97721"
                        z3="-0.02009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.96258"
                        y3="1.45407"
                        z3="0.01165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87817"
                        y3="-0.02615"
                        z3="0.0245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.80831"
                        y3="0.08049"
                        z3="-0.07889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.03747"
                        y3="-1.16392"
                        z3="-0.00085"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35793"
                        y3="1.28629"
                        z3="0.03106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37412"
                        y3="-0.34271"
                        z3="-0.06123"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.29752"
                        y3="-0.55361"
                        z3="-0.12784"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.65514"
                        y3="-1.70388"
                        z3="0.76422"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.62675"
                        y3="-1.67855"
                        z3="-0.99895"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.68651"
                        y3="1.63584"
                        z3="-0.02568"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00615"
                        y3="-1.85501"
                        z3="-0.03964"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.53993"
                        y3="2.46497"
                        z3="0.01645"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48711"
                        y3="-2.16018"
                        z3="-0.00497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.04382"
                        y3="2.13693"
                        z3="0.05093"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.17465"
                        y3="-1.42239"
                        z3="-0.07186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.48636"
                        y3="0.08278"
                        z3="-1.00923"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.51474"
                        y3="0.05853"
                        z3="0.76414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.99955"
                        y3="-1.40565"
                        z3="-0.15074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C11H11NO3"/>
               <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/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;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-13126.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=000290133-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">000290133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000085 0.000018 0.006263 0.002171</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">-8.183516e-08</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">862.6934463853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.141969"
                                 y3="1.302946"
                                 z3="-0.067828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.799177"
                                 y3="-1.429831"
                                 z3="0.038566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.096435"
                                 y3="0.833326"
                                 z3="0.067528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.347624"
                                 y3="-0.219104"
                                 z3="0.044771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.080129"
                                 y3="0.333403"
                                 z3="-0.014277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.842289"
                                 y3="-1.046031"
                                 z3="-0.111314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365993"
                                 y3="0.58315"
                                 z3="-0.03374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.647104"
                                 y3="-0.97721"
                                 z3="-0.020089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.962579"
                                 y3="1.454071"
                                 z3="0.011645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.878166"
                                 y3="-0.026151"
                                 z3="0.024503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.808312"
                                 y3="0.080491"
                                 z3="-0.078888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.037468"
                                 y3="-1.163922"
                                 z3="-0.000853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.357925"
                                 y3="1.28629"
                                 z3="0.03106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.374122"
                                 y3="-0.342707"
                                 z3="-0.061227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.29752"
                                 y3="-0.553607"
                                 z3="-0.127835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.655143"
                                 y3="-1.70388"
                                 z3="0.764222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.626749"
                                 y3="-1.678553"
                                 z3="-0.998945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.686514"
                                 y3="1.635843"
                                 z3="-0.025676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.006153"
                                 y3="-1.855009"
                                 z3="-0.039639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.539932"
                                 y3="2.464967"
                                 z3="0.016446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.48711"
                                 y3="-2.16018"
                                 z3="-0.004969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.043823"
                                 y3="2.136933"
                                 z3="0.050926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.174651"
                                 y3="-1.422389"
                                 z3="-0.07186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.486364"
                                 y3="0.082777"
                                 z3="-1.009231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.514737"
                                 y3="0.058531"
                                 z3="0.764137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.999554"
                                 y3="-1.405654"
                                 z3="-0.150736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 9.350052 0.000000 9.251323 2.282779 0.000000 8.625689 1.292207 1.291838 0.000000 4.332320 5.037976 5.041819 4.303518 0.000000 2.451537 9.650266 10.116432 9.228362 5.112969 0.000000 2.867980 6.485880 6.468061 5.770199 1.467658 3.839907 0.000000 5.304395 4.177082 4.804400 3.777933 1.428006 5.490582 2.547051 0.000000 5.107403 4.799698 4.180576 3.776128 1.426635 6.321560 2.486526 2.451868 0.000000 7.145440 2.379243 2.379342 1.482211 2.821311 7.788712 4.288068 2.425724 2.420887 0.000000 1.267220 8.739779 8.937713 8.162373 3.897193 1.529448 2.493918 4.579620 4.965513 6.688128 0.000000 6.653974 2.774761 3.653896 2.496314 2.464414 6.881654 3.825819 1.402977 2.830094 1.414899 5.977273 0.000000 6.500668 3.651997 2.775958 2.495055 2.469495 7.569879 3.790273 2.837773 1.405531 1.411806 6.283989 2.471285 0.000000 2.415264 7.255895 7.563653 6.723718 2.546110 2.566909 1.369047 3.087409 3.790421 5.262517 1.495430 4.487780 5.005439 0.000000 2.845486 11.132481 11.479720 10.651797 6.440038 1.536376 5.061722 6.958366 7.533874 9.192096 2.569170 8.358267 8.850265 3.929627 0.000000 3.161749 9.486087 10.100301 9.152704 5.213385 1.111014 4.084820 5.408976 6.488284 7.753238 2.147542 6.757806 7.659097 2.781585 2.194606 0.000000 3.160906 9.486115 10.098872 9.151978 5.212700 1.111049 4.084048 5.409581 6.486541 7.752524 2.147226 6.758167 7.657472 2.781749 2.194496 1.763577 0.000000 2.478277 7.174028 6.830894 6.313209 2.194882 4.142306 1.100437 3.503406 2.655584 4.858091 2.631345 4.659114 4.059913 2.094929 5.105439 4.537670 4.536238 0.000000 5.203696 4.824737 5.768452 4.651740 2.190259 4.903855 2.791741 1.094376 3.448345 3.415865 4.266628 2.157659 3.932127 2.809769 6.425163 4.720396 4.722427 3.874256 0.000000 4.824686 5.771578 4.840101 4.658708 2.180809 6.427420 2.678862 3.444039 1.095703 3.416588 4.960044 3.925780 2.166701 4.047317 7.475517 6.702780 6.700326 2.376191 4.354715 0.000000 7.479431 2.425069 3.971764 2.689194 3.465776 7.414360 4.730020 2.187526 3.922662 2.169763 6.682695 1.093035 3.449078 5.190178 8.931176 7.198030 7.199093 5.641751 2.512109 5.018361 0.000000 7.235001 3.975327 2.431642 2.692739 3.469936 8.505783 4.676311 3.930292 2.190758 2.169579 7.155247 3.451243 1.092906 5.959473 9.722739 8.633349 8.631213 4.757420 5.024555 2.525523 4.333386 0.000000 3.361221 6.974706 7.614222 6.633368 2.858348 2.694345 2.162768 2.857125 4.257136 5.243065 2.219808 4.220639 5.281267 1.098005 4.213783 2.632700 2.633988 3.097288 2.211466 4.742183 4.720257 6.317936 0.000000 2.805573 11.434566 11.656928 10.889323 6.646170 2.187109 5.236426 7.279309 7.642603 9.422043 2.835050 8.673338 8.986217 4.241495 1.103406 3.112981 2.561358 5.139840 6.832881 7.489705 9.303904 9.806526 4.662087 0.000000 2.805488 11.434436 11.657825 10.889695 6.646333 2.187134 5.236544 7.278718 7.643561 9.422359 2.834768 8.672936 8.987153 4.241098 1.103408 2.562066 3.112944 5.140375 6.831497 7.491217 9.303088 9.807879 4.661369 1.773761 0.000000 3.938170 11.800274 12.303399 11.410722 7.291423 2.187390 5.975453 7.659766 8.461676 9.975124 3.521053 9.041497 9.738687 4.746840 1.104246 2.534236 2.534588 6.123295 7.008703 8.476645 9.517739 10.651761 4.825577 1.793266 1.793287 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.045111"
                                 y3="1.363681"
                                 z3="-0.00234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.867485"
                                 y3="-1.462822"
                                 z3="-0.000437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.188853"
                                 y3="0.797221"
                                 z3="0.002148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.428793"
                                 y3="-0.247361"
                                 z3="0.000624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.166919"
                                 y3="0.349878"
                                 z3="-0.000943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.770597"
                                 y3="-0.978046"
                                 z3="0.002233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.276634"
                                 y3="0.614782"
                                 z3="-0.001278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.719972"
                                 y3="-0.966683"
                                 z3="-0.001766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.061359"
                                 y3="1.461302"
                                 z3="0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9613"
                                 y3="-0.039005"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.724493"
                                 y3="0.137693"
                                 z3="-0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.108435"
                                 y3="-1.167968"
                                 z3="-0.001333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.455003"
                                 y3="1.278894"
                                 z3="0.000887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.294715"
                                 y3="-0.300534"
                                 z3="-0.000652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.220669"
                                 y3="-0.470364"
                                 z3="0.001694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.576487"
                                 y3="-1.627561"
                                 z3="-0.877996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.5758"
                                 y3="-1.623174"
                                 z3="0.885576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.585944"
                                 y3="1.670854"
                                 z3="-0.001889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.057329"
                                 y3="-1.837637"
                                 z3="-0.00292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.649452"
                                 y3="2.476633"
                                 z3="0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.547496"
                                 y3="-2.168942"
                                 z3="-0.001967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.150002"
                                 y3="2.122352"
                                 z3="0.001917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.106757"
                                 y3="-1.382332"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.416795"
                                 y3="0.157639"
                                 z3="0.887501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.417287"
                                 y3="0.154452"
                                 z3="-0.886257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.931864"
                                 y3="-1.315088"
                                 z3="0.003428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.12259999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;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">2.4911064 0.1817023 0.1697085</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= 6328 NPrTT= 32733 LenC2= 5373 LenP2D= 17994.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 172 RedAO= T EigKep= 5.84D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26.</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">-704.795942479510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.812989184114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017046704604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-702.585167262939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.227821921175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.995338910614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.410171647675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.094683751218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099344840604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.047398434113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047285317105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.189717329499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142318895386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.203286134155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013568804656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.208071107031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004784972876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210675187054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002604080022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210717960985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042773931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210726956563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008995578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210740148299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013191736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210685799868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054348430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210744010371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058210502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747777394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003767023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747821551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747881630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747916808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747917993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747918297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.210747918302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-705.210747918</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.018971519176e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.370913927288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.101112581066e+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=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   402653184 MDV=   291858602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858602 LenY=   291828577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652748 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=113281495.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 1.22D+03 3.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 5.95D+02 5.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 1.11D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 1.10D-03 4.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 1.57D-07 5.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 2.97D-11 7.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 4.36D-15 8.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 388 with 81 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 167.21 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">301.675 2.601 137.393 0.028 0.022 62.557</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">589.739 5.264 357.960 0.137 0.117 95.000</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">PT983.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T16:32:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80723 -18.80721 -18.76405 -14.21804 -9.99930 -9.98911 -9.96265 -9.95169 -9.95120 -9.94915 -9.94813 -9.94726 -9.93677 -9.91899 -9.89149 -1.11616 -0.96095 -0.95747 -0.83280 -0.77473 -0.73338 -0.72143 -0.71192 -0.66274 -0.61056 -0.59537 -0.56577 -0.54057 -0.50564 -0.49177 -0.47576 -0.46890 -0.45988 -0.43707 -0.43617 -0.42353 -0.42318 -0.41644 -0.39168 -0.37532 -0.37206 -0.35601 -0.34849 -0.33646 -0.33431 -0.32374 -0.31094 -0.30161 -0.27743 -0.26830 -0.26372 -0.24530 -0.24259 -0.21437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.15332 -0.11518 -0.07813 -0.04858 0.00464 0.04408 0.06978 0.07513 0.07755 0.08966 0.10231 0.10449 0.13064 0.13410 0.13897 0.14902 0.15677 0.16035 0.16641 0.17390 0.17806 0.18510 0.18750 0.20654 0.22238 0.22678 0.23263 0.23617 0.25556 0.26289 0.26441 0.26446 0.28651 0.29278 0.30155 0.30200 0.30791 0.31689 0.32628 0.33316 0.34184 0.34532 0.34775 0.35984 0.37177 0.38072 0.38157 0.38401 0.40120 0.41987 0.42381 0.44763 0.45540 0.45808 0.46531 0.47154 0.50086 0.52031 0.52950 0.53885 0.55164 0.55621 0.57976 0.59547 0.61339 0.62975 0.66724 0.67080 0.68970 0.69748 0.72724 0.73151 0.75153 0.79711 0.81707 0.83810 0.84969 0.87744 0.88020 0.89933 0.90376 0.92536 0.93158 0.96835 1.01447 1.02966 1.03323 1.05218 1.07651 1.08631 1.11510 1.15413 1.17420 1.21261 1.29320 1.29924 1.34757 1.36197 1.40974 1.44726 1.53389 1.63974 1.73391 22.24617 22.42846 22.48395 22.53386 22.55354 22.56695 22.62338 22.64732 22.69040 22.72053 22.74586 31.33492 41.44125 41.52543 41.54619</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.223164 -0.206412 -0.205103 0.027534 0.514874 -0.491093 -0.267378 -0.353221 -0.369733 0.377346 0.196217 -0.367225 -0.370522 -0.296498 -0.675127 0.232366 0.232393 0.276401 0.239377 0.251940 0.288384 0.290303 0.222341 0.231955 0.231949 0.212096</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">-0.223164 -0.206412 -0.205103 0.027534 0.514874 -0.026334 0.009023 -0.113844 -0.117793 0.377346 0.196217 -0.078841 -0.080219 -0.074157 0.000873</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.54369433e+00 -7.63658997e-01 1.38593203e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01675292e+02 2.60086358e+00 1.37393457e+02 2.83046517e-02 2.21541327e-02 6.25571460e+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">-4.4019 -4.0165 -2.4625 -0.0012 -0.0006 0.0004 27.9097 44.0670 58.4887</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">27.7841 44.0464 58.4813 62.1141 67.4513 124.1638 165.9341 170.7262 195.5177 209.9185 249.9687 316.6991 322.4030 399.8386 410.3233 475.2559 477.8686 518.7140 541.8438 607.4320 627.4262 664.5071 665.0950 735.5551 765.2982 787.9298 818.5185 845.1408 855.9006 896.4166 898.4861 989.2090 996.5932 1002.2172 1008.2043 1018.3804 1045.2683 1067.3201 1093.3394 1111.2132 1127.1837 1183.4268 1213.0961 1222.7423 1236.7633 1287.5792 1296.1755 1318.4564 1339.8652 1364.2054 1398.0399 1403.1598 1420.9877 1430.0462 1469.6663 1477.5591 1482.5520 1567.9119 1585.8647 1606.8787 1649.9021 2956.1909 2999.2215 2999.3865 3096.4963 3097.3986 3100.5066 3117.3181 3146.0838 3154.0400 3183.8616 3186.4034</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.9813 2.4510 5.2424 5.0541 6.2170 2.1985 4.0770 5.8639 1.2393 7.6565 4.7989 4.8461 4.0284 7.0465 2.8419 6.0767 2.6944 5.3352 2.4234 6.0937 7.0710 4.3237 4.5817 3.3653 7.5139 1.5115 5.8400 1.2706 1.5544 3.3888 1.7841 1.3186 1.3701 3.0315 2.0592 1.1956 2.2727 1.6785 3.2240 1.3389 2.2790 1.4520 2.1471 2.8031 1.1917 1.9375 1.3556 1.3383 2.2416 6.8957 1.2142 7.2377 3.7063 1.0989 1.0391 1.0535 2.4512 7.6994 7.4419 6.1508 5.7492 1.0605 1.0362 1.0972 1.1005 1.0904 1.0997 1.0904 1.0906 1.0895 1.0949 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0023 0.0028 0.0106 0.0115 0.0167 0.0200 0.0661 0.1007 0.0279 0.1988 0.1767 0.2864 0.2467 0.6637 0.2819 0.8087 0.3625 0.8458 0.4192 1.3247 1.6400 1.1249 1.1941 1.0728 2.5928 0.5529 2.3053 0.5347 0.6709 1.6044 0.8486 0.7602 0.8017 1.7940 1.2332 0.7306 1.4630 1.1266 2.2707 0.9741 1.7060 1.1981 1.8616 2.4692 1.0739 1.8925 1.3419 1.3707 2.3710 7.5611 1.3983 8.3959 4.4093 1.3241 1.3224 1.3551 3.1743 11.1520 11.0272 9.3572 9.2210 5.4603 5.4920 5.8156 6.2171 6.1633 6.2286 6.2430 6.3601 6.3857 6.5392 6.5554</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0655 4.3683 3.4272 2.2140 0.2035 0.2494 0.3617 2.6190 0.8516 1.1165 2.1736 15.0877 0.9257 1.3850 0.0247 5.0278 7.4541 2.2036 3.6203 2.8619 0.4203 24.3044 4.0831 3.2933 47.6231 2.8987 1.5795 0.0364 76.3818 6.1911 0.0072 16.1006 0.0932 0.8212 18.9333 35.0789 85.8849 1.1385 21.4015 19.0511 152.0334 85.8292 261.4860 176.8713 0.1101 37.5452 10.1352 2.5796 81.0950 135.1823 23.2409 29.8793 42.5836 24.5406 12.5788 17.8098 11.4118 146.7049 7.5879 65.3434 60.3222 40.7314 29.7614 11.8423 29.9814 0.4433 29.7761 11.2455 6.5359 5.5696 0.1077 2.5025</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">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</array>
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                        <array dataType="xsd:double" id="a1.44" size="3">0.000009366 -0.000005476 -0.000001260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000011808 0.000005620 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000004413 0.000001501 0.000003050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000001507 -0.000005693 -0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000000730 0.000004588 0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000005389 0.000004485 -0.000002155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004324 0.000000868 0.000004081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000001375 -0.000000483 -0.000000138</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.799177"
                        y3="-1.429831"
                        z3="0.038566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.096435"
                        y3="0.833326"
                        z3="0.067528"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.347624"
                        y3="-0.219104"
                        z3="0.044771"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.080129"
                        y3="0.333403"
                        z3="-0.014277"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.842289"
                        y3="-1.046031"
                        z3="-0.111314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.365993"
                        y3="0.58315"
                        z3="-0.03374"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.647104"
                        y3="-0.97721"
                        z3="-0.020089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.962579"
                        y3="1.454071"
                        z3="0.011645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.878166"
                        y3="-0.026151"
                        z3="0.024503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.808312"
                        y3="0.080491"
                        z3="-0.078888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.037468"
                        y3="-1.163922"
                        z3="-0.000853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.357925"
                        y3="1.28629"
                        z3="0.03106"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.374122"
                        y3="-0.342707"
                        z3="-0.061227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.29752"
                        y3="-0.553607"
                        z3="-0.127835"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.655143"
                        y3="-1.70388"
                        z3="0.764222"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.626749"
                        y3="-1.678553"
                        z3="-0.998945"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.686514"
                        y3="1.635843"
                        z3="-0.025676"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.006153"
                        y3="-1.855009"
                        z3="-0.039639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.539932"
                        y3="2.464967"
                        z3="0.016446"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48711"
                        y3="-2.16018"
                        z3="-0.004969"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.043823"
                        y3="2.136933"
                        z3="0.050926"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.174651"
                        y3="-1.422389"
                        z3="-0.07186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.486364"
                        y3="0.082777"
                        z3="-1.009231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.514737"
                        y3="0.058531"
                        z3="0.764137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.999554"
                        y3="-1.405654"
                        z3="-0.150736"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.12259999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11NO3/c1-2-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,6,8,9,7,12,13,14,5,10,11,4,1,2,3/E:(3,4)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:26O1O1O1NC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;;s5;s5;s5;s4;s1s6;s8s10;s9s10;s7s11;s6;s6;s6;s7;s8;s9;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
