<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278184</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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="1.88382"
                        y3="0.04381"
                        z3="-1.21282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.25504"
                        y3="3.98762"
                        z3="-0.10682"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.54475"
                        y3="0.72947"
                        z3="-1.91081"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.70783"
                        y3="1.87133"
                        z3="1.64746"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33662"
                        y3="-1.63942"
                        z3="1.68331"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9667"
                        y3="0.22391"
                        z3="-0.1230"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.08453"
                        y3="1.64888"
                        z3="0.44421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4177"
                        y3="0.13044"
                        z3="-0.87469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.48272"
                        y3="-0.68317"
                        z3="-0.23797"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.59217"
                        y3="2.6700"
                        z3="-0.56033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.80622"
                        y3="-0.53125"
                        z3="1.1182"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.19775"
                        y3="-1.58752"
                        z3="-1.03956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.15975"
                        y3="-0.81588"
                        z3="0.89519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.83912"
                        y3="-1.29259"
                        z3="1.6708"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.22212"
                        y3="-2.35222"
                        z3="-0.47721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26367"
                        y3="-0.19741"
                        z3="-0.85173"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.54265"
                        y3="-2.20477"
                        z3="0.87688"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.06357"
                        y3="4.42878"
                        z3="-0.49661"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.20685"
                        y3="2.46639"
                        z3="-1.58097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.69945"
                        y3="2.69265"
                        z3="-0.58984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.25645"
                        y3="0.17728"
                        z3="1.7459"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.95123"
                        y3="-1.68868"
                        z3="-2.09818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.09045"
                        y3="-1.17841"
                        z3="2.72513"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.77239"
                        y3="-3.06129"
                        z3="-1.09441"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.76615"
                        y3="-0.09783"
                        z3="-1.82384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.37385"
                        y3="-1.2154"
                        z3="-0.46242"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.62971"
                        y3="0.54365"
                        z3="-0.13776"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.34258"
                        y3="-2.80249"
                        z3="1.31444"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.76578"
                        y3="2.82944"
                        z3="2.00424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.11059"
                        y3="5.43727"
                        z3="-0.06739"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.83326"
                        y3="3.78175"
                        z3="-0.06822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.14536"
                        y3="4.46748"
                        z3="-1.58746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C13H14N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/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-28675.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=000278184.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278184</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 16 10 18 8 7 29 13 7 8 13 10 9 11 12 19 20 14 21 15 22 17 23 17 24 25 26 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4357 1.4466 1.4337 1.444 1.2035 1.2803 1.024 1.1535 1.5382 1.5781 1.468 1.5197 1.4838 1.4025 1.4042 1.1098 1.1079 1.3971 1.0947 1.3965 1.0916 1.3991 1.0899 1.3993 1.0893 1.0988 1.0955 1.0922 1.0902 1.097 1.093 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 10 7 1 1 1 7 7 8 4 4 6 3 3 6 8 8 11 2 2 2 7 7 19 9 9 14 9 9 15 11 11 17 12 12 17 1 1 1 25 25 26 14 14 15 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">16 18 29 7 8 13 8 13 13 6 10 10 6 9 9 11 12 12 7 19 20 19 20 20 14 21 21 15 22 22 17 23 23 17 24 24 25 26 27 26 27 27 15 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">116.1528 114.2119 118.2522 110.315 101.0336 110.7093 107.3203 112.974 113.8146 119.0097 127.0683 113.8471 118.2417 124.5118 117.2418 121.4073 118.274 120.2865 109.2617 112.2024 102.983 111.6328 111.4197 109.0417 119.6028 120.5807 119.8165 119.7556 119.8866 120.3578 120.1739 119.7383 120.0864 119.999 119.9224 120.0784 101.5516 109.8529 111.6981 110.6481 111.32 111.3772 120.1754 119.9124 119.9122 102.3788 110.879 110.3674 111.1414 110.7444 111.0338</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3334</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.499</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">16 16 16 6 6 6 18 18 18 10 10 10 29 29 1 1 8 8 13 13 1 1 7 7 13 13 4 4 4 6 6 6 3 3 6 6 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 6 6 16 16 16 10 10 10 18 18 18 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">7 8 13 25 26 27 7 19 20 30 31 32 6 10 4 10 4 10 4 10 3 9 3 9 3 9 2 19 20 2 19 20 11 12 11 12 14 21 14 21 15 22 15 22 17 23 17 23 17 24 17 24 15 28 15 28 14 28 14 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">78.7886 -167.9064 -47.0081 -169.2593 73.5819 -50.5267 -86.23 38.1316 155.2433 -179.4292 61.9556 -61.5055 -178.2425 -1.5958 -156.9694 25.9556 93.8089 -83.2661 -32.4619 150.4631 -44.74 136.011 70.8119 -108.4371 -163.4175 17.3335 -15.7438 -140.4385 97.3804 161.05 36.3553 -85.8258 -130.7371 47.2039 48.46 -133.599 178.3546 -1.6832 0.4546 -179.5832 -178.9055 1.0362 -0.9406 179.0011 0.2537 179.8227 -179.7088 -0.1397 0.7169 -179.432 -179.2245 0.6266 -0.4764 179.5089 179.9561 -0.0586 -0.0127 -179.9979 -179.8635 0.1512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8504 LenP2D= 28037.</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= 208 RedAO= T EigKep= 9.48D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 15 out of a maximum of 155</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="90">0.00228 0.00499 0.00683 0.00985 0.01093 0.01161 0.01283 0.01597 0.01905 0.02033 0.02081 0.02095 0.02101 0.02109 0.02114 0.02118 0.02412 0.02695 0.03661 0.04666 0.06044 0.06509 0.06639 0.07394 0.08791 0.08990 0.09884 0.09960 0.10551 0.10639 0.10812 0.11540 0.14497 0.15596 0.15815 0.15948 0.15991 0.16000 0.16000 0.16001 0.16006 0.16052 0.16136 0.16284 0.16734 0.19394 0.20038 0.21976 0.22011 0.22035 0.22968 0.24106 0.24348 0.24900 0.25053 0.25485 0.25808 0.27920 0.28586 0.30433 0.31445 0.32649 0.32886 0.33814 0.34015 0.34162 0.34241 0.34308 0.34469 0.34532 0.34625 0.34792 0.34835 0.34905 0.35997 0.38730 0.39087 0.39552 0.40605 0.41617 0.42006 0.42853 0.43945 0.45191 0.45642 0.45832 0.46928 0.69761 0.90507 1.25897</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.62010115D-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">0.00104132 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.78332 2.79231 2.76077 2.78293 2.37322 2.45623 1.97617 2.25405 2.92456 3.01968 2.79200 2.90537 2.81863 2.69027 2.69338 2.09457 2.08694 2.66571 2.06864 2.65810 2.06907 2.67238 2.06910 2.67751 2.06948 2.07885 2.08974 2.09435 2.07071 2.07975 2.09639 2.09377 1.99591 1.96713 1.93405 1.91621 1.82116 1.92086 1.86855 1.97012 1.96045 2.09200 2.18689 2.00383 2.04890 2.13662 2.09714 2.16020 2.03758 2.08507 1.92930 1.96347 1.84554 1.92755 1.91695 1.87833 2.08994 2.10901 2.08376 2.10176 2.06836 2.11305 2.10281 2.08502 2.09535 2.09244 2.09420 2.09654 1.82189 1.94086 1.95580 1.91750 1.91962 1.90677 2.09420 2.09446 2.09452 1.84665 1.95263 1.93237 1.91149 1.91494 1.90495 3.22358 3.18209 1.27680 -3.00892 -0.90204 -3.06803 1.14851 -0.99125 -1.45072 0.71309 2.75868 -3.13032 1.07240 -1.05666 -3.11520 -0.00803 -2.52424 0.64830 1.79201 -1.31863 -0.37411 2.79843 -0.41313 2.76275 1.61778 -1.48952 -2.49338 0.68251 -0.28911 -2.47342 1.74077 2.81959 0.63528 -1.43371 -2.79937 0.31400 0.30615 -2.86366 3.11634 0.00806 0.00369 -3.10459 -3.13018 0.01766 -0.01552 3.13231 0.01032 -3.13502 3.11909 -0.02625 0.01327 -3.12619 -3.13473 0.00900 -0.01268 3.12910 3.13269 -0.00872 0.00082 -3.14095 3.14027 -0.00151</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00003 0.00001 -0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00009 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00007 -0.00001 0.00008 0.00005 -0.00003 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="145">0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00010 -0.00014 -0.00001 -0.00002 0.00009 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00004 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00015 -0.00009 0.00009 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00008 0.00006 0.00016 -0.00007 -0.00009 -0.00009 0.00001 0.00002 0.00004 0.00009 -0.00008 0.00005 0.00003 -0.00007 0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00005 0.00047 -0.00004 -0.00018 -0.00014 -0.00008 0.00019 0.00020 0.00019 -0.00025 -0.00025 -0.00033 -0.00024 -0.00025 -0.00025 0.00019 0.00030 0.00037 0.00027 0.00029 0.00019 0.00028 0.00018 0.00050 0.00055 0.00045 0.00050 0.00044 0.00049 0.00054 0.00056 0.00058 0.00065 0.00067 0.00068 -0.00060 -0.00038 -0.00065 -0.00043 0.00036 0.00029 0.00013 0.00006 -0.00021 -0.00018 0.00000 0.00003 -0.00016 -0.00013 -0.00009 -0.00006 -0.00011 -0.00011 -0.00015 -0.00015 0.00005 0.00009 0.00002 0.00006 0.00009 0.00005 0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00011 0.00005 0.00000 0.00005 0.00011 0.00011 0.00001 -0.00003 -0.00013 0.00008 -0.00006 -0.00009 -0.00019 0.00012 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00012 0.00000 -0.00011 -0.00011 -0.00013 0.00018 0.00015 -0.00003 -0.00006 0.00009 -0.00027 0.00000 0.00026 0.00003 -0.00003 0.00000 -0.00003 0.00008 -0.00010 -0.00002 -0.00003 0.00010 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00006 -0.00004 -0.00001 0.00004 -0.00003 -0.00007 0.00005 -0.00004 0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00010 -0.00001 0.00001 0.00002 0.00005 0.00004 -0.00035 -0.00025 -0.00065 -0.00087 -0.00081 -0.00041 -0.00042 -0.00046 0.00037 0.00038 0.00048 0.00056 0.00061 0.00056 0.00028 0.00032 -0.00031 -0.00035 -0.00011 -0.00015 -0.00032 -0.00036 -0.00080 -0.00046 -0.00091 -0.00057 -0.00068 -0.00034 0.00011 0.00004 -0.00005 0.00015 0.00008 -0.00001 0.00006 0.00006 -0.00031 -0.00031 -0.00012 -0.00009 -0.00012 -0.00009 0.00009 0.00005 0.00009 0.00005 0.00006 0.00009 0.00002 0.00006 0.00000 0.00012 0.00005 0.00016 0.00004 0.00003 0.00000 0.00000 -0.00007 -0.00006 -0.00018 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00011 0.00006 -0.00001 0.00003 0.00014 0.00007 0.00000 -0.00005 -0.00003 -0.00007 -0.00007 -0.00010 -0.00010 0.00009 0.00004 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00008 -0.00002 -0.00011 -0.00011 0.00015 0.00015 -0.00002 -0.00003 0.00005 -0.00026 -0.00008 0.00033 0.00020 -0.00010 -0.00009 -0.00012 0.00010 -0.00008 0.00002 0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00006 0.00005 -0.00006 0.00000 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00009 -0.00005 -0.00002 0.00004 0.00005 0.00008 0.00012 -0.00029 -0.00083 -0.00101 -0.00090 -0.00023 -0.00022 -0.00027 0.00012 0.00013 0.00016 0.00032 0.00037 0.00032 0.00047 0.00063 0.00005 -0.00008 0.00017 0.00004 -0.00004 -0.00017 -0.00031 0.00009 -0.00046 -0.00006 -0.00024 0.00015 0.00066 0.00060 0.00053 0.00080 0.00075 0.00067 -0.00055 -0.00033 -0.00096 -0.00074 0.00024 0.00020 0.00002 -0.00002 -0.00013 -0.00013 0.00009 0.00008 -0.00010 -0.00004 -0.00006 0.00000 -0.00011 0.00001 -0.00010 0.00001 0.00009 0.00012 0.00002 0.00006 0.00002 -0.00002 -0.00009 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.78344 2.79237 2.76076 2.78296 2.37336 2.45630 1.97617 2.25400 2.92453 3.01961 2.79192 2.90527 2.81853 2.69036 2.69342 2.09456 2.08695 2.66569 2.06860 2.65808 2.06906 2.67238 2.06909 2.67750 2.06948 2.07885 2.08974 2.09434 2.07072 2.07975 2.09638 2.09376 1.99595 1.96712 1.93409 1.91613 1.82114 1.92076 1.86844 1.97027 1.96059 2.09199 2.18686 2.00388 2.04863 2.13654 2.09746 2.16039 2.03747 2.08498 1.92918 1.96357 1.84547 1.92757 1.91701 1.87835 2.08998 2.10899 2.08374 2.10181 2.06829 2.11307 2.10280 2.08506 2.09532 2.09243 2.09424 2.09651 1.82183 1.94091 1.95574 1.91750 1.91964 1.90681 2.09422 2.09445 2.09452 1.84655 1.95258 1.93235 1.91153 1.91499 1.90503 3.22370 3.18179 1.27596 -3.00993 -0.90294 -3.06826 1.14829 -0.99152 -1.45059 0.71322 2.75884 -3.13000 1.07277 -1.05634 -3.11473 -0.00741 -2.52419 0.64822 1.79219 -1.31859 -0.37415 2.79826 -0.41344 2.76284 1.61732 -1.48959 -2.49362 0.68266 -0.28846 -2.47282 1.74130 2.82039 0.63603 -1.43303 -2.79992 0.31368 0.30518 -2.86440 3.11659 0.00827 0.00371 -3.10461 -3.13030 0.01753 -0.01543 3.13240 0.01022 -3.13506 3.11903 -0.02625 0.01316 -3.12618 -3.13483 0.00902 -0.01259 3.12922 3.13271 -0.00867 0.00084 -3.14097 3.14017 -0.00164</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">0.000091 0.000018 0.003425 0.001041</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.481125e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">6 16 10 18 8 7 29 13 7 8 13 10 9 11 12 19 20 14 21 15 22 17 23 17 24 25 26 27 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4729 1.4776 1.4609 1.4727 1.2559 1.2998 1.0457 1.1928 1.5476 1.5979 1.4775 1.5375 1.4916 1.4236 1.4253 1.1084 1.1044 1.4106 1.0947 1.4066 1.0949 1.4142 1.0949 1.4169 1.0951 1.1001 1.1058 1.1083 1.0958 1.1006 1.1094 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">6 10 7 1 1 1 7 7 8 4 4 6 3 3 6 8 8 11 2 2 2 7 7 19 9 9 14 9 9 15 11 11 17 12 12 17 1 1 1 25 25 26 14 14 15 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">16 18 29 7 8 13 8 13 13 6 10 10 6 9 9 11 12 12 7 19 20 19 20 20 14 21 21 15 22 22 17 23 23 17 24 24 25 26 27 26 27 27 15 28 28 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">114.3574 112.7082 110.813 109.791 104.345 110.0573 107.0598 112.8796 112.3253 119.863 125.2996 114.811 117.393 122.4192 120.1572 123.7702 116.7446 119.4657 110.5406 112.4984 105.7419 110.4405 109.833 107.6201 119.7448 120.8372 119.3909 120.422 118.5083 121.0688 120.4821 119.4626 120.0549 119.8879 119.989 120.123 104.3864 111.203 112.0591 109.8644 109.9862 109.2499 119.9889 120.0036 120.0074 105.8051 111.8776 110.7164 109.5203 109.7179 109.1455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">184.6975</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">16 16 16 6 6 6 18 18 18 10 10 10 29 29 1 1 8 8 13 13 1 1 7 7 13 13 4 4 4 6 6 6 3 3 6 6 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 6 6 16 16 16 10 10 10 18 18 18 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">7 8 13 25 26 27 7 19 20 30 31 32 6 10 4 10 4 10 4 10 3 9 3 9 3 9 2 19 20 2 19 20 11 12 11 12 14 21 14 21 15 22 15 22 17 23 17 23 17 24 17 24 15 28 15 28 14 28 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">73.155 -172.3985 -51.6832 -175.7852 65.805 -56.7942 -83.12 40.8569 158.0607 -179.3543 61.444 -60.5421 -178.4878 -0.4602 -144.6283 37.1451 102.6747 -75.5519 -21.4349 160.3385 -23.6707 158.2941 92.6918 -85.3434 -142.86 39.1048 -16.5649 -141.7167 99.739 161.5507 36.3989 -82.1453 -160.3923 17.991 17.541 -164.0756 178.5534 0.462 0.2115 -177.8798 -179.3458 1.0119 -0.8893 179.4684 0.5915 -179.6233 178.7106 -1.5042 0.76 -179.1173 -179.6069 0.5158 -0.7264 179.284 179.4897 -0.4999 0.047 -179.9635 179.9241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.883816"
                                 y3="0.043807"
                                 z3="-1.212818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.255036"
                                 y3="3.987615"
                                 z3="-0.106821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.544746"
                                 y3="0.729467"
                                 z3="-1.910814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.707833"
                                 y3="1.871325"
                                 z3="1.647455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.336617"
                                 y3="-1.63942"
                                 z3="1.683314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.9667"
                                 y3="0.22391"
                                 z3="-0.122998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.084532"
                                 y3="1.648881"
                                 z3="0.444209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.417704"
                                 y3="0.13044"
                                 z3="-0.874692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.482715"
                                 y3="-0.683174"
                                 z3="-0.237972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.592171"
                                 y3="2.6700"
                                 z3="-0.560327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.806222"
                                 y3="-0.531254"
                                 z3="1.118201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.197749"
                                 y3="-1.587521"
                                 z3="-1.039564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.159746"
                                 y3="-0.815879"
                                 z3="0.895192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.839115"
                                 y3="-1.292587"
                                 z3="1.670799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.222122"
                                 y3="-2.352215"
                                 z3="-0.477213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.263669"
                                 y3="-0.197407"
                                 z3="-0.851726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.542648"
                                 y3="-2.204772"
                                 z3="0.876881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.063568"
                                 y3="4.428776"
                                 z3="-0.49661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.206849"
                                 y3="2.466392"
                                 z3="-1.580965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.699451"
                                 y3="2.692647"
                                 z3="-0.589844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.256447"
                                 y3="0.177276"
                                 z3="1.745899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.951229"
                                 y3="-1.688677"
                                 z3="-2.098178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.090449"
                                 y3="-1.178406"
                                 z3="2.725129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.772388"
                                 y3="-3.061295"
                                 z3="-1.094411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.766147"
                                 y3="-0.097827"
                                 z3="-1.823842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.373846"
                                 y3="-1.215404"
                                 z3="-0.462421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.629705"
                                 y3="0.543651"
                                 z3="-0.137757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.342583"
                                 y3="-2.802492"
                                 z3="1.314435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.765779"
                                 y3="2.829437"
                                 z3="2.00424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.11059"
                                 y3="5.43727"
                                 z3="-0.067394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.833263"
                                 y3="3.781752"
                                 z3="-0.068222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.14536"
                                 y3="4.467483"
                                 z3="-1.587464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6498392 0.2974514 0.2655786</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.341645"
                                 y3="-0.711417"
                                 z3="-0.302196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.384212"
                                 y3="2.582624"
                                 z3="-0.64691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.527245"
                                 y3="-0.628438"
                                 z3="1.106845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.380987"
                                 y3="-1.249238"
                                 z3="-1.115782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.457978"
                                 y3="-0.991607"
                                 z3="0.854767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.73275"
                                 y3="-1.08227"
                                 z3="1.681897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.574297"
                                 y3="-1.712588"
                                 z3="-0.532809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.664464"
                                 y3="-0.006738"
                                 z3="-0.657149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.752955"
                                 y3="-1.630393"
                                 z3="0.870353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.576425"
                                 y3="4.014447"
                                 z3="-0.382416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.951039"
                                 y3="2.304497"
                                 z3="-1.628516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.468634"
                                 y3="2.734001"
                                 z3="-0.790871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.758103"
                                 y3="-0.187776"
                                 z3="1.749148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.225106"
                                 y3="-1.297563"
                                 z3="-2.198453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.873065"
                                 y3="-1.010557"
                                 z3="2.765418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.36239"
                                 y3="-2.137789"
                                 z3="-1.163214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.313786"
                                 y3="0.010088"
                                 z3="-1.5450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.877094"
                                 y3="-0.908325"
                                 z3="-0.053149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.842645"
                                 y3="0.896656"
                                 z3="-0.040362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.68154"
                                 y3="-1.991315"
                                 z3="1.326629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.811012"
                                 y3="2.66712"
                                 z3="1.861813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.838305"
                                 y3="5.004374"
                                 z3="0.020932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.167486"
                                 y3="3.233618"
                                 z3="0.138769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.804542"
                                 y3="3.980057"
                                 z3="-1.46611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.282576 0.000000 2.611516 4.472799 0.000000 3.604690 2.839228 4.307857 0.000000 3.417273 6.037699 4.680231 3.600701 0.000000 1.472872 3.844233 2.444832 2.467336 2.667522 0.000000 2.471445 2.464610 3.240824 1.299779 3.590160 1.547612 0.000000 2.426728 4.290598 1.255854 3.384466 3.611305 1.597944 2.529729 0.000000 3.804601 5.076363 2.410470 3.760583 3.808173 2.678227 3.374849 1.491556 0.000000 2.833529 1.460937 3.362082 2.522437 4.996644 2.599185 1.537454 3.209557 4.289502 0.000000 4.504076 5.237091 3.691479 3.336642 3.518390 3.116519 3.471595 2.571408 1.423632 4.675806 0.000000 4.828123 6.128451 2.837619 5.140926 4.986235 3.940764 4.695137 2.483847 1.425274 5.392562 2.460556 0.000000 2.417618 4.985150 3.609981 2.817037 1.192794 1.477461 2.521107 2.555378 3.042196 3.877577 3.017779 4.322857 0.000000 5.888900 6.380343 4.845757 4.508310 4.528020 4.520711 4.818746 3.845968 2.451393 5.983658 1.410635 2.824646 4.272536 0.000000 6.137415 7.134172 4.236407 5.967218 5.734577 5.121483 5.762712 3.790192 2.457694 6.561148 2.838004 1.406605 5.269627 2.451617 0.000000 1.477629 4.795019 4.087716 3.985290 3.522402 2.479500 3.096647 3.805439 5.067908 3.450283 5.518336 6.188831 2.850340 6.895814 7.438080 0.000000 6.586832 7.245630 5.068713 5.706284 5.541435 5.357517 5.815062 4.323801 2.834396 6.814842 2.452270 2.443830 5.249963 1.414164 1.416876 7.745168 0.000000 5.036799 1.472663 4.427158 3.423982 6.614957 4.380148 3.170001 4.315147 4.788088 2.442165 4.967730 5.612544 5.543464 5.906577 6.465971 5.850688 6.597271 0.000000 2.736255 2.145263 2.587548 3.330561 5.340871 2.707144 2.186909 2.820685 4.013884 1.108397 4.714467 4.898400 4.157883 5.999944 6.149488 3.694325 6.622330 2.609567 0.000000 2.812696 2.056549 4.008911 3.109679 5.237849 3.035670 2.176121 3.940490 5.160226 1.104360 5.556471 6.284153 4.196392 6.908900 7.507047 2.993249 7.779188 3.328477 1.785838 0.000000 4.250048 4.754014 4.044808 2.445926 2.991951 2.784877 2.868068 2.829823 2.196073 4.243315 1.094677 3.459520 2.521324 2.168842 3.932344 5.038069 3.438396 4.715427 4.532241 5.039872 0.000000 4.793101 6.350614 2.497248 5.731985 5.540136 4.211027 5.064377 2.645138 2.172524 5.521803 3.443797 1.094903 4.793836 3.919333 2.183331 6.223253 3.444223 5.850948 4.836069 6.345548 4.355145 0.000000 6.587662 6.795423 5.809629 4.715977 4.811509 5.161679 5.287762 4.735920 3.441654 6.532942 2.169818 3.919543 4.733801 1.094919 3.444253 7.447207 2.179375 6.358779 6.702239 7.429848 2.486531 5.014204 0.000000 6.977590 8.019870 4.892897 7.027024 6.713750 6.075784 6.760343 4.655599 3.449751 7.454682 3.933109 2.172033 6.265992 3.444489 1.095124 8.320328 2.182717 7.265891 6.941392 8.398562 5.027453 2.519064 4.350045 0.000000 2.049713 5.348373 4.473123 4.975522 4.502603 3.368937 3.983117 4.471034 5.835155 4.000864 6.446522 6.825696 3.862372 7.826863 8.137198 1.100083 8.578894 6.426558 4.071775 3.375351 6.051001 6.700303 8.442289 8.946237 0.000000 2.142018 5.635147 4.636412 4.302718 2.891356 2.811542 3.644489 4.163161 5.228387 4.330558 5.534510 6.356806 2.585221 6.835984 7.510002 1.105842 7.719578 6.646497 4.622316 3.974233 5.025188 6.480021 7.315696 8.404339 1.805492 0.000000 2.154472 4.196564 4.601944 3.506563 3.848535 2.757249 2.788396 4.230103 5.434273 3.042086 5.698922 6.670456 3.170715 7.079417 7.877924 1.108285 8.056582 5.419022 3.586870 2.413919 5.054228 6.803643 7.524003 8.819935 1.808843 1.805355 0.000000 7.671797 8.195969 6.139648 6.632371 6.421236 6.428217 6.840576 5.419403 3.930153 7.849147 3.443154 3.436363 6.238248 2.179532 2.182014 8.805095 1.095775 7.472749 7.675469 8.828216 4.338736 4.352191 2.510494 2.514484 9.652344 8.736524 9.103338 0.000000 4.353004 2.336599 4.963545 1.045743 4.610574 3.367914 1.936215 4.182181 4.553172 2.574761 4.110733 5.864537 3.849545 5.162222 6.644320 4.651546 6.346763 2.962573 3.511909 3.128725 3.259639 6.436030 5.283391 7.681277 5.561980 5.084461 3.992946 7.221881 0.000000 6.064624 2.064663 5.518865 4.091934 7.493063 5.392417 4.073530 5.383322 5.747002 3.354172 5.777752 6.540616 6.474565 6.587485 7.273916 6.770965 7.296358 1.100557 3.634799 4.092611 5.472804 6.823731 6.917503 8.051824 7.344323 7.563100 6.228033 8.087952 3.401742 0.000000 4.951275 2.148708 4.133515 2.974341 6.037707 4.015688 2.921884 3.796657 3.973422 2.748135 3.997758 4.810663 5.025758 4.843364 5.541543 5.872064 5.556839 1.109361 2.911135 3.786188 3.803531 5.206992 5.274590 6.383931 6.578036 6.529954 5.531265 6.407769 2.684074 1.804945 0.000000 5.083517 2.133245 4.092400 4.220706 7.072616 4.624083 3.679981 4.290844 4.863445 2.722967 5.327347 5.472973 5.934889 6.265388 6.399124 6.043258 6.754949 1.107977 2.432270 3.566831 5.264112 5.514308 6.862276 7.083647 6.477974 6.914509 5.756428 7.647731 3.925416 1.806007 1.806803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5592926 0.3205106 0.2713253</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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8538 LenP2D= 28087.</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= 208 RedAO= T EigKep= 1.00D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 206 206 206 MxSgAt= 32 MxSgA2= 32.</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">-837.477638068017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.373611756609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104026311408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.681987881680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308376125071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.727646926118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045659044438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.759410233735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031763307617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.765681334355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006271100620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766266047362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000584713006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766293445206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027397845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766299514726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006069519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392175824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092661098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392171654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392396301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392487214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392528808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392531346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392531466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392531497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.766392531498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-837.766392531</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.347669675683e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.579069791736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594815943141e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 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">-3.42983033e-01 4.86364159e-01 -4.02959916e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001235282 -0.000097001 -0.018211180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011901219 0.011088672 0.007108955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007901751 0.034219898 -0.066838998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009635994 -0.014640980 0.019874233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015702878 -0.063714159 0.059565215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311703 -0.000617851 0.007386490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005002492 -0.004227818 -0.009738949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000378716 -0.031251273 0.063486665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003586730 0.003602855 -0.006363188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007401141 0.004220456 -0.004951190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006497814 0.005828955 0.010975957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544004 -0.000798188 -0.010577673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017575913 0.061502500 -0.053543044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002186845 0.002263344 0.009291094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174721 -0.006444569 -0.006947766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003263062 -0.002511813 -0.011414615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008597412 -0.006219300 0.004912295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003947908 0.009032898 0.005206189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972192 -0.002908928 0.001527115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020624 -0.007172196 -0.001996785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001358169 0.000641704 0.000055009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001168101 0.000415587 -0.002353110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847468 0.000740246 0.003272951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853871 -0.002820087 -0.002282689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007632765 -0.001288193 0.002076630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004885618 -0.004828908 0.004163510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006323816 0.004651424 0.006659812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002663344 -0.002166550 0.001507521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003210961 0.013304703 -0.003856706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008005356 0.003347660 -0.001549138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010496270 -0.003618403 0.001671732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004183025 0.000465316 -0.008116344</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066838998</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017379575</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786261348050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786326208833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064860783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786325389131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000819702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786326735206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001346075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367343003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040607797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367390006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367542703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367695875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367733160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367734264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367734562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367734545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786367734601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-837.786367735</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.337153877218e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.552442136951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.582086005352e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="208">-18.798643 -18.787494 -18.784361 -14.028287 -14.015032 -10.023391 -10.019811 -9.984177 -9.968206 -9.959280 -9.953285 -9.950600 -9.939987 -9.930769 -9.927511 -9.926357 -9.925996 -9.924579 -0.989748 -0.962440 -0.955328 -0.860628 -0.845564 -0.798597 -0.736812 -0.705388 -0.694905 -0.683645 -0.632030 -0.618250 -0.594342 -0.565556 -0.543160 -0.533371 -0.503667 -0.473815 -0.455902 -0.453169 -0.449459 -0.440132 -0.428666 -0.421155 -0.406952 -0.401963 -0.393827 -0.392018 -0.389290 -0.378429 -0.371589 -0.360175 -0.335585 -0.334232 -0.324323 -0.320348 -0.313072 -0.309699 -0.301895 -0.290969 -0.284587 -0.252544 -0.247656 -0.246112 -0.241280 -0.229818 -0.224136 -0.122184 -0.074255 -0.056452 -0.042100 -0.032047 -0.015148 0.028802 0.044471 0.069981 0.082587 0.084299 0.088871 0.093719 0.108043 0.116786 0.119486 0.124398 0.127582 0.134177 0.138450 0.147676 0.149852 0.152065 0.157857 0.166955 0.174339 0.178109 0.193642 0.199261 0.204544 0.206591 0.225944 0.232557 0.241034 0.250365 0.256967 0.266595 0.270039 0.278282 0.279520 0.288818 0.296631 0.306594 0.308879 0.312356 0.321337 0.329676 0.342937 0.348235 0.353410 0.355269 0.364986 0.367174 0.377602 0.386853 0.395587 0.400201 0.411843 0.417925 0.420214 0.442381 0.443629 0.455997 0.469081 0.476451 0.492717 0.496836 0.508059 0.515222 0.546039 0.557639 0.570813 0.574778 0.598335 0.601188 0.602534 0.621299 0.643697 0.654277 0.685267 0.692417 0.701274 0.707238 0.718618 0.751453 0.774271 0.796203 0.809861 0.824485 0.837487 0.849376 0.868587 0.879867 0.895886 0.924021 0.929372 0.933604 0.938803 0.975835 0.981046 0.999600 1.009784 1.034747 1.044615 1.057429 1.073155 1.089183 1.094922 1.097676 1.113428 1.144208 1.153207 1.180849 1.192395 1.241303 1.266344 1.291406 1.323971 1.356323 1.370683 1.460271 1.500942 1.640573 1.685944 1.762251 22.291401 22.448559 22.492109 22.508613 22.529857 22.535544 22.548234 22.583551 22.614828 22.637266 22.662109 22.679030 22.760981 31.485748 31.511471 41.492820 41.525461 41.549454</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4048.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T17:54:11.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.264355 -0.265781 -0.117190 -0.266599 0.032448 0.168772 -0.002865 0.030729 0.335547 -0.380449 -0.369292 -0.383372 -0.224030 -0.241891 -0.228739 -0.537648 -0.224010 -0.514761 0.272363 0.249218 0.303511 0.259579 0.239679 0.238030 0.244731 0.248904 0.216877 0.237662 0.267319 0.236142 0.218397 0.221073</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.255799 -0.273785 -0.164226 -0.273297 0.007196 0.188850 -0.009156 0.057193 0.280079 -0.372105 -0.317104 -0.342403 -0.217379 -0.271314 -0.236177 -0.536473 -0.218333 -0.514724 0.264722 0.258424 0.300377 0.272817 0.239122 0.237373 0.246431 0.249748 0.214238 0.236873 0.265686 0.240883 0.220498 0.221765</array>
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                            dictRef="x:d"
                            size="3">-9.23003334e-01 8.50174192e-01 -1.43554740e-01</array>
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            <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">-837.7863677</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.675E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.751E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.4517617,-3.7300773,-8.7216844,4.063249,-4.1251173,2.3981398</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9230033 0.8501742 -0.1435547</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="2.29299009"
                        y3="-0.04234981"
                        z3="-1.20594691">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016452 -0.000003720 -0.000019293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015596 -0.000011266 0.000014296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020840 0.000025607 -0.000068285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038296 0.000028843 0.000044820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008401 0.000074888 -0.000053734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009104 0.000011891 0.000061352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014746 0.000003892 -0.000098443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000048821 -0.000063643 0.000108829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000048287 0.000046321 -0.000043705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007011 -0.000022301 -0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000035828 -0.000007695 0.000035812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020088 -0.000010377 0.000008111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001290 -0.000070989 0.000018378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019008 0.000000590 0.000001911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002878 0.000004739 -0.000004225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018774 0.000009513 0.000018103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010671 -0.000001550 -0.000007746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000027591 -0.000011753 -0.000014282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004192 -0.000003250 0.000002919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007318 0.000013517 0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010845 -0.000007448 -0.000006468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004652 -0.000000726 0.000003683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005469 -0.000002533 -0.000002155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000426 -0.000004317 0.000005647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003748 -0.000003175 -0.000002128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001799 0.000000195 0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007265 0.000001401 -0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003932 0.000003823 0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037984 -0.000003012 -0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000011665 0.000002486 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011271 0.000002169 0.000005264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008269 -0.000002121 0.000001779</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86894135"
                        y3="3.85578222"
                        z3="-0.14901308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10544892"
                        y3="0.02221171"
                        z3="-2.2371302"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.85510414"
                        y3="1.64719461"
                        z3="1.63512982"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.73029915"
                        y3="-1.84551779"
                        z3="1.64180981"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22979276"
                        y3="0.02873284"
                        z3="-0.18913319"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14553586"
                        y3="1.46487098"
                        z3="0.38140189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11823666"
                        y3="-0.23059564"
                        z3="-1.0070509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34164528"
                        y3="-0.7114168"
                        z3="-0.30219578"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38421163"
                        y3="2.58262395"
                        z3="-0.64691031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52724525"
                        y3="-0.62843814"
                        z3="1.10684489"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38098743"
                        y3="-1.24923772"
                        z3="-1.11578187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.45797761"
                        y3="-0.99160731"
                        z3="0.85476693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73275026"
                        y3="-1.08226967"
                        z3="1.68189697"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.57429667"
                        y3="-1.71258764"
                        z3="-0.53280938"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66446405"
                        y3="-0.00673799"
                        z3="-0.65714872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.75295509"
                        y3="-1.63039265"
                        z3="0.8703525"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.57642509"
                        y3="4.01444697"
                        z3="-0.38241593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.95103862"
                        y3="2.30449731"
                        z3="-1.62851606"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46863385"
                        y3="2.73400062"
                        z3="-0.79087104"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.75810274"
                        y3="-0.18777596"
                        z3="1.74914838"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.22510554"
                        y3="-1.29756299"
                        z3="-2.19845349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.87306482"
                        y3="-1.01055657"
                        z3="2.76541765"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.36238964"
                        y3="-2.13778854"
                        z3="-1.16321403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.31378582"
                        y3="0.01008847"
                        z3="-1.54500002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.87709351"
                        y3="-0.90832464"
                        z3="-0.05314877"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.84264507"
                        y3="0.89665588"
                        z3="-0.04036159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.68153951"
                        y3="-1.99131545"
                        z3="1.32662884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.81101155"
                        y3="2.66712002"
                        z3="1.86181346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.83830491"
                        y3="5.00437433"
                        z3="0.02093203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.16748635"
                        y3="3.2336177"
                        z3="0.13876917"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.80454189"
                        y3="3.98005668"
                        z3="-1.46611006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278184</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.29299"
                        y3="-0.04235"
                        z3="-1.20595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86894"
                        y3="3.85578"
                        z3="-0.14901"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10545"
                        y3="0.02221"
                        z3="-2.23713"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.8551"
                        y3="1.6472"
                        z3="1.63513"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.7303"
                        y3="-1.84552"
                        z3="1.64181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22979"
                        y3="0.02873"
                        z3="-0.18913"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.14554"
                        y3="1.46487"
                        z3="0.3814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11824"
                        y3="-0.2306"
                        z3="-1.00705"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34165"
                        y3="-0.71142"
                        z3="-0.3022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.38421"
                        y3="2.58262"
                        z3="-0.64691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.52725"
                        y3="-0.62844"
                        z3="1.10685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38099"
                        y3="-1.24924"
                        z3="-1.11578"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.45798"
                        y3="-0.99161"
                        z3="0.85477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73275"
                        y3="-1.08227"
                        z3="1.6819"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5743"
                        y3="-1.71259"
                        z3="-0.53281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66446"
                        y3="-0.00674"
                        z3="-0.65715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.75296"
                        y3="-1.63039"
                        z3="0.87035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.57643"
                        y3="4.01445"
                        z3="-0.38242"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.95104"
                        y3="2.3045"
                        z3="-1.62852"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46863"
                        y3="2.7340"
                        z3="-0.79087"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7581"
                        y3="-0.18778"
                        z3="1.74915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.22511"
                        y3="-1.29756"
                        z3="-2.19845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.87307"
                        y3="-1.01056"
                        z3="2.76542"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.36239"
                        y3="-2.13779"
                        z3="-1.16321"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.31379"
                        y3="0.01009"
                        z3="-1.5450"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.87709"
                        y3="-0.90833"
                        z3="-0.05315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.84265"
                        y3="0.89666"
                        z3="-0.04036"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.68154"
                        y3="-1.99132"
                        z3="1.32663"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.81101"
                        y3="2.66712"
                        z3="1.86181"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.83831"
                        y3="5.00437"
                        z3="0.02093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.16749"
                        y3="3.23362"
                        z3="0.13877"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.80454"
                        y3="3.98006"
                        z3="-1.46611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C13H14N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/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-29489.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=000278184-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278184</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000119 0.000039 0.048184 0.012597</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.930853e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1298.8543573076</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.29299"
                                 y3="-0.04235"
                                 z3="-1.205947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.868941"
                                 y3="3.855782"
                                 z3="-0.149013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.105449"
                                 y3="0.022212"
                                 z3="-2.23713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.855104"
                                 y3="1.647195"
                                 z3="1.63513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.730299"
                                 y3="-1.845518"
                                 z3="1.64181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.229793"
                                 y3="0.028733"
                                 z3="-0.189133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.145536"
                                 y3="1.464871"
                                 z3="0.381402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.118237"
                                 y3="-0.230596"
                                 z3="-1.007051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.341645"
                                 y3="-0.711417"
                                 z3="-0.302196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.384212"
                                 y3="2.582624"
                                 z3="-0.64691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.527245"
                                 y3="-0.628438"
                                 z3="1.106845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.380987"
                                 y3="-1.249238"
                                 z3="-1.115782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.457978"
                                 y3="-0.991607"
                                 z3="0.854767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.73275"
                                 y3="-1.08227"
                                 z3="1.681897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.574297"
                                 y3="-1.712588"
                                 z3="-0.532809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.664464"
                                 y3="-0.006738"
                                 z3="-0.657149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.752955"
                                 y3="-1.630393"
                                 z3="0.870353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.576425"
                                 y3="4.014447"
                                 z3="-0.382416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.951039"
                                 y3="2.304497"
                                 z3="-1.628516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.468634"
                                 y3="2.734001"
                                 z3="-0.790871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.758103"
                                 y3="-0.187776"
                                 z3="1.749148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.225106"
                                 y3="-1.297563"
                                 z3="-2.198453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.873065"
                                 y3="-1.010557"
                                 z3="2.765418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.36239"
                                 y3="-2.137789"
                                 z3="-1.163214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.313786"
                                 y3="0.010088"
                                 z3="-1.5450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.877094"
                                 y3="-0.908325"
                                 z3="-0.053149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.842645"
                                 y3="0.896656"
                                 z3="-0.040362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.68154"
                                 y3="-1.991315"
                                 z3="1.326629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.811012"
                                 y3="2.66712"
                                 z3="1.861813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.838305"
                                 y3="5.004374"
                                 z3="0.020932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.167486"
                                 y3="3.233618"
                                 z3="0.138769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.804542"
                                 y3="3.980057"
                                 z3="-1.46611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.282576 0.000000 2.611516 4.472799 0.000000 3.604691 2.839228 4.307857 0.000000 3.417273 6.037699 4.680231 3.600702 0.000000 1.472872 3.844233 2.444832 2.467336 2.667522 0.000000 2.471445 2.464610 3.240824 1.299779 3.590160 1.547612 0.000000 2.426729 4.290598 1.255854 3.384466 3.611305 1.597944 2.529730 0.000000 3.804601 5.076363 2.410469 3.760584 3.808173 2.678227 3.374849 1.491555 0.000000 2.833529 1.460937 3.362083 2.522437 4.996645 2.599185 1.537454 3.209558 4.289502 0.000000 4.504076 5.237090 3.691479 3.336642 3.518389 3.116519 3.471595 2.571408 1.423632 4.675806 0.000000 4.828123 6.128450 2.837619 5.140927 4.986235 3.940764 4.695137 2.483846 1.425274 5.392563 2.460557 0.000000 2.417618 4.985150 3.609981 2.817037 1.192795 1.477460 2.521107 2.555378 3.042196 3.877577 3.017779 4.322857 0.000000 5.888900 6.380342 4.845757 4.508310 4.528020 4.520711 4.818746 3.845968 2.451394 5.983658 1.410635 2.824646 4.272536 0.000000 6.137415 7.134172 4.236407 5.967218 5.734577 5.121483 5.762712 3.790192 2.457694 6.561149 2.838004 1.406606 5.269627 2.451617 0.000000 1.477629 4.795019 4.087716 3.985291 3.522402 2.479500 3.096646 3.805440 5.067908 3.450283 5.518336 6.188831 2.850340 6.895814 7.438081 0.000000 6.586832 7.245629 5.068713 5.706284 5.541435 5.357517 5.815062 4.323801 2.834397 6.814843 2.452270 2.443831 5.249963 1.414164 1.416876 7.745168 0.000000 5.036799 1.472662 4.427157 3.423981 6.614957 4.380148 3.170001 4.315147 4.788088 2.442165 4.967730 5.612544 5.543464 5.906577 6.465971 5.850688 6.597272 0.000000 2.736254 2.145263 2.587548 3.330561 5.340871 2.707144 2.186909 2.820685 4.013884 1.108397 4.714467 4.898400 4.157882 5.999944 6.149489 3.694325 6.622331 2.609567 0.000000 2.812697 2.056549 4.008911 3.109680 5.237850 3.035670 2.176121 3.940491 5.160226 1.104360 5.556471 6.284153 4.196392 6.908900 7.507048 2.993249 7.779188 3.328477 1.785838 0.000000 4.250047 4.754014 4.044807 2.445926 2.991952 2.784877 2.868068 2.829822 2.196072 4.243315 1.094676 3.459520 2.521324 2.168841 3.932344 5.038069 3.438395 4.715427 4.532241 5.039872 0.000000 4.793101 6.350614 2.497248 5.731985 5.540136 4.211028 5.064378 2.645138 2.172524 5.521803 3.443796 1.094902 4.793837 3.919333 2.183330 6.223253 3.444223 5.850948 4.836069 6.345549 4.355144 0.000000 6.587662 6.795423 5.809630 4.715977 4.811509 5.161680 5.287762 4.735920 3.441655 6.532943 2.169818 3.919544 4.733802 1.094920 3.444252 7.447208 2.179375 6.358780 6.702239 7.429849 2.486531 5.014204 0.000000 6.977591 8.019870 4.892898 7.027025 6.713750 6.075785 6.760344 4.655600 3.449752 7.454683 3.933110 2.172034 6.265993 3.444489 1.095124 8.320328 2.182718 7.265892 6.941393 8.398563 5.027453 2.519064 4.350045 0.000000 2.049713 5.348374 4.473123 4.975523 4.502603 3.368937 3.983118 4.471034 5.835155 4.000864 6.446522 6.825695 3.862372 7.826863 8.137198 1.100083 8.578894 6.426559 4.071775 3.375352 6.051002 6.700303 8.442289 8.946238 0.000000 2.142018 5.635148 4.636412 4.302719 2.891357 2.811543 3.644489 4.163162 5.228387 4.330559 5.534510 6.356806 2.585221 6.835984 7.510003 1.105842 7.719578 6.646498 4.622316 3.974234 5.025188 6.480022 7.315697 8.404340 1.805492 0.000000 2.154472 4.196564 4.601944 3.506563 3.848536 2.757248 2.788396 4.230103 5.434273 3.042085 5.698922 6.670456 3.170714 7.079417 7.877924 1.108285 8.056582 5.419022 3.586870 2.413919 5.054228 6.803643 7.524003 8.819935 1.808843 1.805355 0.000000 7.671797 8.195969 6.139648 6.632372 6.421236 6.428218 6.840577 5.419403 3.930154 7.849148 3.443155 3.436363 6.238249 2.179532 2.182014 8.805095 1.095775 7.472749 7.675469 8.828216 4.338736 4.352191 2.510494 2.514484 9.652345 8.736525 9.103338 0.000000 4.353003 2.336599 4.963544 1.045742 4.610574 3.367914 1.936214 4.182182 4.553172 2.574760 4.110733 5.864537 3.849544 5.162223 6.644320 4.651545 6.346763 2.962572 3.511908 3.128724 3.259639 6.436030 5.283392 7.681278 5.561980 5.084461 3.992945 7.221881 0.000000 6.064624 2.064663 5.518864 4.091934 7.493063 5.392417 4.073530 5.383322 5.747002 3.354172 5.777752 6.540615 6.474564 6.587485 7.273916 6.770965 7.296358 1.100557 3.634799 4.092611 5.472804 6.823730 6.917503 8.051824 7.344323 7.563100 6.228033 8.087952 3.401742 0.000000 4.951275 2.148707 4.133515 2.974341 6.037708 4.015689 2.921884 3.796657 3.973422 2.748135 3.997759 4.810663 5.025758 4.843365 5.541544 5.872064 5.556840 1.109361 2.911136 3.786188 3.803531 5.206992 5.274591 6.383932 6.578037 6.529955 5.531265 6.407770 2.684074 1.804944 0.000000 5.083517 2.133245 4.092400 4.220706 7.072617 4.624084 3.679982 4.290845 4.863446 2.722967 5.327347 5.472973 5.934889 6.265388 6.399125 6.043258 6.754950 1.107977 2.432271 3.566831 5.264112 5.514309 6.862277 7.083648 6.477975 6.914510 5.756428 7.647731 3.925416 1.806006 1.806803 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.81262"
                                 y3="-1.544788"
                                 z3="1.054705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.71923"
                                 y3="2.404043"
                                 z3="-0.332828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.006805"
                                 y3="-0.068934"
                                 z3="2.208638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.27424"
                                 y3="0.499785"
                                 z3="-1.864826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.029882"
                                 y3="-2.863914"
                                 z3="-1.5452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.87027"
                                 y3="-0.938593"
                                 z3="0.098748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.545898"
                                 y3="0.255421"
                                 z3="-0.617463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.292529"
                                 y3="-0.338206"
                                 z3="1.015732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.642457"
                                 y3="-0.076055"
                                 z3="0.438058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.480816"
                                 y3="1.094362"
                                 z3="0.26903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.900741"
                                 y3="0.01842"
                                 z3="-0.958758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.708918"
                                 y3="0.119957"
                                 z3="1.363069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.371327"
                                 y3="-1.964181"
                                 z3="-0.840462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.206764"
                                 y3="0.29982"
                                 z3="-1.411534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.011142"
                                 y3="0.386164"
                                 z3="0.902758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.898162"
                                 y3="-2.326914"
                                 z3="0.427595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.263535"
                                 y3="0.476376"
                                 z3="-0.488536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.648017"
                                 y3="3.369863"
                                 z3="-0.035457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.075632"
                                 y3="1.1679"
                                 z3="1.298088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.470956"
                                 y3="0.60951"
                                 z3="0.33347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.09193"
                                 y3="-0.0939"
                                 z3="-1.687815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.490906"
                                 y3="0.052474"
                                 z3="2.433922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.398965"
                                 y3="0.377584"
                                 z3="-2.486644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.828104"
                                 y3="0.521283"
                                 z3="1.619426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.536418"
                                 y3="-2.632713"
                                 z3="1.269793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.500807"
                                 y3="-3.221498"
                                 z3="-0.08691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.484858"
                                 y3="-1.721888"
                                 z3="-0.292146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.27736"
                                 y3="0.683083"
                                 z3="-0.849303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.786315"
                                 y3="1.348832"
                                 z3="-2.197203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.945459"
                                 y3="4.308309"
                                 z3="-0.527467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.6682"
                                 y3="3.036368"
                                 z3="-0.434734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.55898"
                                 y3="3.532397"
                                 z3="1.056911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O3/c1-17-8-11(15)13(9-14,18-2)12(16)10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5592925 0.3205106 0.2713253</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= 9316 NPrTT= 48006 LenC2= 8538 LenP2D= 28087.</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= 208 RedAO= T EigKep= 1.00D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 204 204 204 204 MxSgAt= 32 MxSgA2= 32.</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">-837.507513184405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.573850999030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066337814625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.668173973368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094322974338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.036293331323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.631880642045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.736138481608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.699845150285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.773255219616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037116738008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.785172221394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011917001778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786151875841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979654447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786212265692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060389851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786215763806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003498114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362134661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146370855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362015841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362415939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362476267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362515285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362519114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362519446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362519452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.786362519521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-837.786362520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.337153948963e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.552442231134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.582086116410e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   939524096 MDV=   703135135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135135 LenY=   703091430</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523564 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=240811803.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.69D+02 8.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.15D+02 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 6.63D-01 6.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 3.29D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 5.33D-08 3.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 3.72D-12 1.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.10D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 99 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 159.30 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">194.735 11.892 128.803 -9.840 2.945 154.361</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.552 17.815 203.974 -45.900 15.355 379.347</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">PT2306S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:03:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.79865 -18.78749 -18.78436 -14.02829 -14.01502 -10.02339 -10.01981 -9.98417 -9.96821 -9.95929 -9.95329 -9.95060 -9.93998 -9.93076 -9.92751 -9.92635 -9.92599 -9.92457 -0.98975 -0.96244 -0.95533 -0.86062 -0.84557 -0.79859 -0.73681 -0.70539 -0.69490 -0.68364 -0.63203 -0.61825 -0.59434 -0.56555 -0.54316 -0.53337 -0.50366 -0.47381 -0.45590 -0.45317 -0.44946 -0.44014 -0.42867 -0.42115 -0.40695 -0.40196 -0.39383 -0.39202 -0.38929 -0.37843 -0.37159 -0.36017 -0.33558 -0.33423 -0.32432 -0.32035 -0.31307 -0.30970 -0.30189 -0.29097 -0.28459 -0.25254 -0.24766 -0.24611 -0.24128 -0.22981 -0.22413</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.12218 -0.07425 -0.05645 -0.04210 -0.03205 -0.01514 0.02880 0.04447 0.06998 0.08259 0.08430 0.08887 0.09373 0.10804 0.11680 0.11948 0.12440 0.12757 0.13418 0.13845 0.14767 0.14985 0.15207 0.15785 0.16696 0.17434 0.17811 0.19364 0.19928 0.20454 0.20659 0.22595 0.23256 0.24103 0.25039 0.25697 0.26660 0.27004 0.27828 0.27952 0.28882 0.29664 0.30660 0.30886 0.31236 0.32133 0.32967 0.34293 0.34823 0.35342 0.35526 0.36498 0.36719 0.37761 0.38686 0.39559 0.40022 0.41184 0.41793 0.42022 0.44237 0.44362 0.45600 0.46907 0.47644 0.49272 0.49681 0.50804 0.51524 0.54603 0.55762 0.57081 0.57476 0.59833 0.60119 0.60253 0.62131 0.64371 0.65429 0.68528 0.69240 0.70125 0.70725 0.71859 0.75144 0.77428 0.79621 0.80986 0.82448 0.83749 0.84936 0.86858 0.87986 0.89587 0.92403 0.92936 0.93361 0.93879 0.97583 0.98105 0.99960 1.00978 1.03473 1.04462 1.05743 1.07315 1.08918 1.09491 1.09767 1.11344 1.14421 1.15320 1.18087 1.19241 1.24130 1.26633 1.29142 1.32396 1.35631 1.37067 1.46029 1.50093 1.64057 1.68598 1.76224 22.29140 22.44856 22.49211 22.50861 22.52986 22.53555 22.54823 22.58355 22.61483 22.63726 22.66211 22.67903 22.76099 31.48575 31.51148 41.49282 41.52547 41.54945</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.255790 -0.273739 -0.164233 -0.273312 0.007202 0.188694 -0.009062 0.057183 0.280078 -0.372142 -0.316909 -0.342459 -0.217319 -0.271395 -0.236198 -0.536570 -0.218266 -0.514821 0.264724 0.258435 0.300263 0.272835 0.239151 0.237383 0.246455 0.249781 0.214264 0.236838 0.265707 0.240923 0.220508 0.221790</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.255790 -0.273739 -0.164233 -0.007605 0.007202 0.188694 -0.009062 0.057183 0.280078 0.151016 -0.016645 -0.069623 -0.217319 -0.032245 0.001185 0.173931 0.018571 0.168401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.64115488e-01 1.23078805e+00 1.03736120e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94735001e+02 1.18920602e+01 1.28802813e+02 -9.84003136e+00 2.94536359e+00 1.54361212e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5804 -0.0005 0.0001 0.0004 4.9876 8.5955 23.5248 47.7456 61.0770</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,14,15,11,12,10,13,9,7,8,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.3,11.3,12.3,14.1,15.2,16.1/rA:32OOO1N2N1CC3C3C3CC3C3C2C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s3s6;s8;s2s7;s9;s9;s5s6;s11;s12;s1;s14s15;s2;s10;s10;s11;s12;s14;s15;s16;s16;s16;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
