<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198730</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.09816"
                        y3="-0.01563"
                        z3="-1.1444"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1552"
                        y3="0.0227"
                        z3="1.70871"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.58353"
                        y3="-0.00354"
                        z3="-0.55509"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.77818"
                        y3="-0.01853"
                        z3="-1.57903"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.71526"
                        y3="0.00853"
                        z3="0.18406"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.39085"
                        y3="1.23256"
                        z3="0.0111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.39547"
                        y3="-1.21696"
                        z3="0.0422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27736"
                        y3="0.01068"
                        z3="0.5775"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.75155"
                        y3="1.21974"
                        z3="-0.32849"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.75612"
                        y3="-1.20764"
                        z3="-0.2977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4238"
                        y3="0.00518"
                        z3="-0.48138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6648"
                        y3="2.52313"
                        z3="0.19003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.67418"
                        y3="-2.50527"
                        z3="0.25366"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9890"
                        y3="-0.00481"
                        z3="-0.4741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8095"
                        y3="0.00754"
                        z3="0.72308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.09976"
                        y3="0.00033"
                        z3="0.26447"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.43135"
                        y3="0.00522"
                        z3="0.87702"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.28595"
                        y3="2.15693"
                        z3="-0.46819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.29404"
                        y3="-2.14606"
                        z3="-0.41362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.48267"
                        y3="0.00383"
                        z3="-0.74469"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.31647"
                        y3="3.40049"
                        z3="0.08329"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.20696"
                        y3="2.5883"
                        z3="1.19185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.85019"
                        y3="2.63897"
                        z3="-0.54075"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.21431"
                        y3="-2.54587"
                        z3="1.25586"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.32958"
                        y3="-3.38249"
                        z3="0.17154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.86172"
                        y3="-2.64357"
                        z3="-0.47561"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1819"
                        y3="-0.01378"
                        z3="-1.4989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.42652"
                        y3="0.01954"
                        z3="1.73031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.01863"
                        y3="0.88655"
                        z3="0.56608"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.37373"
                        y3="0.01776"
                        z3="1.97749"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.01592"
                        y3="-0.88471"
                        z3="0.58612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/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-5553.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=000198730.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">000198730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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="31">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="31">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="31">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 3 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 16 8 8 14 27 14 6 7 8 9 12 10 13 11 18 11 19 20 21 22 23 24 25 26 15 16 28 17 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3897 1.409 1.2112 1.4227 1.4078 1.0258 1.3579 1.4088 1.4088 1.4908 1.4025 1.4916 1.4025 1.4915 1.3966 1.0878 1.3966 1.0878 1.0911 1.0981 1.1034 1.1005 1.1034 1.0981 1.1005 1.4514 1.3694 1.0777 1.4657 1.1038 1.102 1.1038</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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 8 8 14 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 6 6 6 21 21 22 7 7 7 24 24 25 3 3 4 14 14 16 1 1 15 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">16 14 27 27 14 7 8 8 9 12 12 10 13 13 3 5 5 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 16 28 28 15 17 17 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">108.29 123.9398 119.7128 116.3474 107.3089 120.7921 119.5843 119.5742 119.1471 120.2405 120.6123 119.1474 120.2384 120.6142 121.8385 126.2274 111.9341 120.0969 119.988 119.9143 120.0965 119.988 119.9148 120.711 119.6445 119.6443 113.0025 111.2229 111.8233 106.6972 106.8963 106.8316 111.2288 113.0025 111.8153 106.6954 106.833 106.8992 122.2371 127.7207 110.0423 104.8545 124.7594 130.3861 109.5043 114.7684 135.7272 111.6115 111.7066 111.6114 107.4598 106.7223 107.4598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">16 4 4 14 14 27 27 8 8 27 27 1 1 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 18 18 7 7 19 19 3 3 4 4 14 14 28 28 1 1 1 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 16 16 8 8 8 8 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">14 15 17 2 5 2 5 4 15 4 15 3 15 9 12 9 12 10 13 10 13 2 3 2 3 11 18 11 18 21 22 23 21 22 23 11 19 11 19 24 25 26 24 25 26 10 20 10 20 9 20 9 20 16 28 16 28 1 17 1 17 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.0009 -0.0008 180.0 -0.0097 179.9966 179.9814 -0.0122 -179.9964 -0.0003 0.0122 -179.9918 179.9989 0.0023 -1.0837 178.8185 -178.5186 1.3835 1.085 -178.8283 178.5202 -1.3931 88.8192 -91.1875 -88.6473 91.3461 0.488 -179.823 -179.4138 0.2752 -176.7392 -56.7591 62.5889 3.1615 123.1416 -117.5104 -0.4906 179.8209 179.4224 -0.2662 56.6236 176.6056 -62.7247 -123.2884 -3.3065 117.3632 0.0945 179.938 -179.5948 0.2487 -0.0931 -179.9367 179.5957 -0.2479 -179.9991 0.0037 -0.0027 -179.9998 0.0021 -179.9989 179.999 -0.002 59.6661 -179.9986 -59.6635 -120.3329 0.0024 120.3375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7586 LenP2D= 24989.</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= 198 RedAO= T EigKep= 5.83D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 36 out of a maximum of 162</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="87">0.00095 0.00127 0.00416 0.01172 0.01354 0.01483 0.01507 0.01557 0.01624 0.01683 0.01712 0.01890 0.02010 0.02034 0.02054 0.02091 0.02124 0.02126 0.02233 0.02527 0.04034 0.04468 0.07046 0.07160 0.07228 0.07304 0.07507 0.07586 0.12973 0.13969 0.14911 0.15485 0.15919 0.15991 0.16000 0.16002 0.16010 0.16013 0.16020 0.16063 0.16127 0.16294 0.16329 0.19662 0.21948 0.22906 0.23552 0.23794 0.24503 0.24585 0.25207 0.25294 0.27503 0.29131 0.30704 0.33099 0.33267 0.33276 0.33281 0.33330 0.33457 0.33521 0.33655 0.33850 0.33958 0.34106 0.34284 0.34643 0.34784 0.35066 0.35103 0.35973 0.36645 0.39467 0.39996 0.42125 0.43350 0.43703 0.44286 0.45300 0.46181 0.47184 0.48767 0.49202 0.49534 0.55182 0.79236</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12463637D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00158490 0.00000288 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000278 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.76758 2.65635 2.39343 2.64975 2.64847 1.93474 2.57521 2.70131 2.69841 2.85600 2.67403 2.87034 2.67930 2.87985 2.66828 2.07101 2.66385 2.07168 2.07059 2.08428 2.08670 2.08984 2.08529 2.08512 2.09317 2.72318 2.61466 2.04876 2.82307 2.08778 2.08133 2.08786 1.89940 2.20439 2.05822 2.02052 1.80886 2.11503 2.06416 2.10258 2.06799 2.12075 2.09445 2.06728 2.13975 2.07589 2.13309 2.15799 1.99197 2.11091 2.07825 2.09400 2.11101 2.07797 2.09416 2.09371 2.09480 2.09462 1.93373 1.93331 1.95296 1.89730 1.88644 1.85740 1.96072 1.92357 1.95810 1.88233 1.86964 1.86508 2.05146 2.25640 1.97532 1.83066 2.20038 2.25215 1.91054 2.03160 2.34105 1.93894 1.92042 1.93865 1.89398 1.87683 1.89355 0.00111 -0.00162 3.13968 0.06249 -3.09645 -3.09063 0.03362 3.11794 -0.02131 -0.01235 3.13159 -3.13987 -0.00025 -0.03249 3.10971 -3.11737 0.02483 0.02117 -3.09584 3.10481 -0.01220 1.01048 -2.11348 -2.07482 1.08441 0.01986 -3.12845 -3.12232 0.01255 3.01399 -1.16209 0.90742 -0.12699 1.98011 -2.23356 0.00311 -3.12904 3.12105 -0.01111 0.60413 2.70367 -1.50350 -2.51277 -0.41322 1.66279 0.00369 3.13395 -3.13112 -0.00086 -0.01550 3.13743 3.11657 -0.01369 3.13863 -0.00495 -0.00070 3.13890 0.00140 -3.13983 -3.13812 0.00384 1.04001 3.13782 -1.04829 -2.10197 -0.00417 2.09291</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00002 0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00009 -0.00001 -0.00004 0.00015 -0.00003 0.00000 -0.00001 -0.00013 -0.00007 0.00010 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00005 0.00004 -0.00007 0.00007 0.00013 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00015 0.00014 -0.00007 0.00010 0.00006 -0.00017 -0.00006 -0.00005 0.00011 -0.00003 -0.00005 0.00010 0.00014 0.00010 -0.00025 0.00003 -0.00004 0.00001 -0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00014 0.00005 0.00012 0.00024 0.00006 -0.00052 0.00004 0.00022 -0.00004 -0.00009 0.00006 0.00004 0.00002 -0.00004 0.00001 -0.00006 0.00017 -0.00010 0.00000 -0.00010 0.00001 0.00004 0.00001 0.00004 0.00018 -0.00008 -0.00005 -0.00020 -0.00073 -0.00047 -0.00100 0.00009 -0.00001 0.00035 0.00025 -0.00030 -0.00022 0.00005 -0.00011 0.00009 -0.00007 0.00003 -0.00054 -0.00001 -0.00058 0.00143 0.00196 0.00145 0.00199 -0.00004 0.00003 0.00011 0.00018 -0.00177 -0.00193 -0.00180 -0.00193 -0.00209 -0.00196 -0.00011 -0.00013 0.00043 0.00042 -0.00124 -0.00098 -0.00133 -0.00181 -0.00155 -0.00190 -0.00004 -0.00007 -0.00012 -0.00015 0.00012 0.00015 0.00014 0.00017 0.00027 0.00008 0.00017 -0.00002 -0.00005 -0.00008 0.00015 0.00012 0.00029 0.00028 0.00028 0.00033 0.00032 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00024 0.00022 -0.00004 0.00007 -0.00001 -0.00002 0.00003 0.00000 0.00009 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00006 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00009 -0.00004 0.00012 -0.00006 0.00019 -0.00013 0.00000 0.00022 -0.00022 0.00002 0.00033 -0.00035 -0.00016 -0.00003 0.00020 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00009 0.00023 0.00000 -0.00008 -0.00004 0.00009 -0.00022 0.00007 0.00002 -0.00009 0.00006 -0.00008 0.00002 -0.00007 -0.00011 0.00018 0.00004 0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00051 0.00070 0.00042 0.00073 0.00087 0.00005 0.00019 -0.00140 -0.00125 -0.00073 -0.00058 0.00028 0.00015 0.00017 0.00036 0.00041 0.00061 -0.00030 -0.00034 -0.00054 -0.00059 -0.00106 -0.00120 -0.00082 -0.00096 0.00010 0.00011 -0.00009 -0.00009 -0.00163 -0.00166 -0.00155 -0.00143 -0.00146 -0.00135 0.00018 0.00012 0.00023 0.00017 -0.00228 -0.00218 -0.00250 -0.00233 -0.00222 -0.00255 -0.00022 -0.00015 -0.00023 -0.00015 0.00008 0.00000 0.00014 0.00007 0.00011 -0.00011 0.00026 0.00004 -0.00058 -0.00023 -0.00035 0.00000 0.00066 0.00069 0.00066 0.00029 0.00031 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00015 0.00021 -0.00008 0.00022 -0.00004 -0.00002 0.00001 -0.00013 0.00002 0.00009 0.00001 0.00002 0.00001 -0.00007 -0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00013 0.00009 0.00013 0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00006 -0.00004 -0.00007 0.00009 0.00004 0.00004 0.00025 -0.00030 -0.00005 0.00017 -0.00012 -0.00001 0.00027 -0.00025 -0.00002 0.00007 -0.00005 0.00008 -0.00008 0.00000 0.00001 -0.00006 0.00006 -0.00005 0.00000 0.00006 -0.00004 0.00004 -0.00006 -0.00016 0.00001 0.00021 0.00047 0.00006 -0.00060 0.00001 0.00031 -0.00026 -0.00003 0.00008 -0.00006 0.00009 -0.00012 0.00003 -0.00013 0.00006 0.00007 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00033 0.00062 0.00037 0.00052 0.00013 -0.00042 -0.00081 -0.00130 -0.00125 -0.00038 -0.00033 -0.00002 -0.00006 0.00022 0.00026 0.00050 0.00054 -0.00028 -0.00089 -0.00055 -0.00116 0.00037 0.00077 0.00064 0.00104 0.00006 0.00013 0.00002 0.00009 -0.00340 -0.00360 -0.00335 -0.00336 -0.00355 -0.00331 0.00007 -0.00001 0.00067 0.00059 -0.00352 -0.00316 -0.00383 -0.00414 -0.00378 -0.00445 -0.00026 -0.00022 -0.00034 -0.00030 0.00020 0.00016 0.00028 0.00024 0.00038 -0.00003 0.00043 0.00002 -0.00063 -0.00031 -0.00020 0.00012 0.00095 0.00097 0.00094 0.00062 0.00063 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.76744 2.65657 2.39335 2.64996 2.64843 1.93472 2.57522 2.70118 2.69844 2.85609 2.67404 2.87037 2.67931 2.87978 2.66825 2.07103 2.66382 2.07170 2.07056 2.08430 2.08671 2.08984 2.08516 2.08521 2.09330 2.72324 2.61465 2.04876 2.82303 2.08779 2.08133 2.08786 1.89946 2.20436 2.05815 2.02061 1.80890 2.11507 2.06441 2.10228 2.06793 2.12093 2.09433 2.06727 2.14003 2.07564 2.13306 2.15806 1.99192 2.11099 2.07817 2.09400 2.11101 2.07791 2.09422 2.09366 2.09480 2.09468 1.93370 1.93335 1.95290 1.89714 1.88645 1.85761 1.96120 1.92364 1.95750 1.88234 1.86995 1.86482 2.05144 2.25648 1.97527 1.83074 2.20027 2.25217 1.91041 2.03166 2.34112 1.93898 1.92038 1.93864 1.89399 1.87682 1.89355 0.00078 -0.00100 3.14005 0.06302 -3.09632 -3.09104 0.03281 3.11664 -0.02256 -0.01273 3.13126 -3.13989 -0.00031 -0.03227 3.10997 -3.11687 0.02537 0.02090 -3.09673 3.10426 -0.01336 1.01085 -2.11271 -2.07418 1.08544 0.01992 -3.12831 -3.12231 0.01265 3.01059 -1.16569 0.90407 -0.13035 1.97656 -2.23687 0.00318 -3.12905 3.12171 -0.01052 0.60060 2.70052 -1.50733 -2.51691 -0.41700 1.65834 0.00343 3.13373 -3.13146 -0.00116 -0.01530 3.13758 3.11685 -0.01345 3.13901 -0.00498 -0.00027 3.13892 0.00077 -3.14014 -3.13832 0.00395 1.04097 3.13878 -1.04735 -2.10135 -0.00353 2.09352</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">0.000072 0.000017 0.008090 0.001585</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">-3.149637e-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 3 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">4 16 8 8 14 27 14 6 7 8 9 12 10 13 11 18 11 19 20 21 22 23 24 25 26 15 16 28 17 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4645 1.4057 1.2665 1.4022 1.4015 1.0238 1.3627 1.4295 1.4279 1.5113 1.415 1.5189 1.4178 1.5239 1.412 1.0959 1.4096 1.0963 1.0957 1.103 1.1042 1.1059 1.1035 1.1034 1.1077 1.441 1.3836 1.0842 1.4939 1.1048 1.1014 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">4 8 8 14 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 9 9 10 6 6 6 21 21 22 7 7 7 24 24 25 3 3 4 14 14 16 1 1 15 16 16 16 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">16 14 27 27 14 7 8 8 9 12 12 10 13 13 3 5 5 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 16 28 28 15 17 17 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">108.8276 126.3025 117.9272 115.7673 103.6402 121.1824 118.2679 120.4691 118.4869 121.5102 120.0029 118.4467 122.5989 118.9398 122.2169 123.6436 114.1315 120.9464 119.075 119.9774 120.9519 119.0592 119.9867 119.9606 120.0233 120.013 110.7948 110.7708 111.8962 108.7073 108.0848 106.4215 112.3413 110.2126 112.1907 107.8498 107.1227 106.8613 117.5402 129.2822 113.1775 104.8889 126.0726 129.0384 109.4658 116.4019 134.1323 111.0931 110.0319 111.0762 108.5169 107.5342 108.4925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">16 4 4 14 14 27 27 8 8 27 27 1 1 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 6 6 18 18 7 7 19 19 3 3 4 4 14 14 28 28 1 1 1 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 16 16 8 8 8 8 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">14 15 17 2 5 2 5 4 15 4 15 3 15 9 12 9 12 10 13 10 13 2 3 2 3 11 18 11 18 21 22 23 21 22 23 11 19 11 19 24 25 26 24 25 26 10 20 10 20 9 20 9 20 16 28 16 28 1 17 1 17 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">0.0638 -0.0926 179.8905 3.5806 -177.4134 -177.0798 1.9263 178.6448 -1.221 -0.7074 179.4268 -179.9012 -0.0142 -1.8614 178.1731 -178.612 1.4225 1.2131 -177.3787 177.8926 -0.6992 57.8964 -121.0935 -118.8783 62.1319 1.1381 -179.2468 -178.8959 0.7192 172.6887 -66.5831 51.9913 -7.2762 113.452 -127.9737 0.1785 -179.2808 178.8228 -0.6365 34.6138 154.9091 -86.1441 -143.9713 -23.676 95.2708 0.2117 179.5623 -179.3999 -0.0493 -0.8881 179.7612 178.5662 -0.7845 179.8302 -0.2837 -0.0403 179.8457 0.0801 -179.8987 -179.8013 0.2198 59.5884 179.7836 -60.0627 -120.4338 -0.2386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.098159"
                                 y3="-0.015634"
                                 z3="-1.144403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.155199"
                                 y3="0.022696"
                                 z3="1.708712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.583533"
                                 y3="-0.003539"
                                 z3="-0.555086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.778183"
                                 y3="-0.018525"
                                 z3="-1.579026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.715263"
                                 y3="0.008526"
                                 z3="0.184055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.390847"
                                 y3="1.232561"
                                 z3="0.011101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.395466"
                                 y3="-1.216958"
                                 z3="0.042197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.277355"
                                 y3="0.01068"
                                 z3="0.577495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.751554"
                                 y3="1.219739"
                                 z3="-0.328489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.756124"
                                 y3="-1.207642"
                                 z3="-0.297701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.423801"
                                 y3="0.005175"
                                 z3="-0.481384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.664796"
                                 y3="2.52313"
                                 z3="0.190031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.674175"
                                 y3="-2.505268"
                                 z3="0.253662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.988998"
                                 y3="-0.004805"
                                 z3="-0.474102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.809496"
                                 y3="0.007539"
                                 z3="0.723081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.099755"
                                 y3="0.000333"
                                 z3="0.264473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.431347"
                                 y3="0.005222"
                                 z3="0.877021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.285948"
                                 y3="2.156926"
                                 z3="-0.468188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.294038"
                                 y3="-2.146056"
                                 z3="-0.413622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.482674"
                                 y3="0.003827"
                                 z3="-0.744694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.316473"
                                 y3="3.400486"
                                 z3="0.083286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.206962"
                                 y3="2.588298"
                                 z3="1.191847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.850188"
                                 y3="2.638971"
                                 z3="-0.540749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.214311"
                                 y3="-2.545868"
                                 z3="1.255855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.329582"
                                 y3="-3.382494"
                                 z3="0.171536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.861717"
                                 y3="-2.643567"
                                 z3="-0.475608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.181903"
                                 y3="-0.013784"
                                 z3="-1.4989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.426518"
                                 y3="0.019537"
                                 z3="1.730313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.018635"
                                 y3="0.886546"
                                 z3="0.566079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.37373"
                                 y3="0.01776"
                                 z3="1.977489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.015918"
                                 y3="-0.884711"
                                 z3="0.586118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1602568 0.2262697 0.2135059</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"
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13258 0.85898 0.97721 0.90853 1.05184 1.24445 1.07258 0.26080 0.44346 0.23678 1.13242 0.85923 0.97137 0.84380 1.29586 1.01607 1.10550 0.38766 0.36169 0.21906 1.15917 0.83105 0.82651 0.73967 0.95303 1.16667 0.99466 0.11143 0.48754 0.14359 1.16013 0.82987 0.92335 0.78823 0.72185 0.96297 1.10505 -0.00251 0.30555 0.27040 1.17423 0.81374 0.74719 0.43594 0.88877 0.93132 0.83074 -0.03597 -0.03550 0.20581 1.17437 0.81385 0.75847 0.38468 0.91795 0.91055 0.76581 -0.10969 -0.14616 0.19037 1.17437 0.81385 0.75848 0.38472 0.91793 0.91058 0.76577 -0.11017 -0.14590 0.19059 1.17446 0.81378 0.78802 0.30648 0.92636 0.74072 0.84822 0.08958 0.15313 0.07445 1.17435 0.81402 0.75197 0.53479 0.91229 0.93822 0.78342 0.10458 0.19524 0.24384 1.17435 0.81402 0.75197 0.53481 0.91236 0.93823 0.78335 0.10493 0.19519 0.24349 1.17440 0.81410 0.75759 0.51120 0.93443 0.92399 0.75984 0.15553 -0.04947 0.22888 1.17414 0.81426 0.72176 0.73486 0.93003 0.89268 0.93359 0.24439 0.17243 0.22746 1.17414 0.81426 0.72176 0.73487 0.93020 0.89286 0.93325 0.24477 0.17261 0.22694 1.17436 0.81419 0.77861 0.25271 0.84531 0.83344 0.89465 -0.06380 0.21671 0.09359 1.17427 0.81416 0.74895 0.52955 0.88664 0.82938 0.95070 0.04083 0.26169 0.22465 1.17448 0.81394 0.78322 0.30557 0.97324 0.82012 0.73230 -0.08012 0.20545 -0.07494 1.17412 0.81437 0.72422 0.70952 0.88678 0.94282 0.93572 0.15510 0.21930 0.21693 0.51964 0.23485 0.51965 0.23484 0.51850 0.25010 0.51335 0.25084 0.50776 0.23599 0.51003 0.25234 0.50776 0.23593 0.51335 0.25085 0.51002 0.25235 0.48577 0.18061 0.50324 0.17577 0.50504 0.24198 0.50615 0.24649 0.50504 0.24198</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0808 0.0087 0.6280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2414 -92.2605 -109.2480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1545 14.7899 -0.2259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0085 2.9895 -13.9980 0.1545 14.7899 -0.2259</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.1224 -0.9598 2.7283 -21.2380 0.0083 40.5734 -4.3301 -0.3471 -0.9359 0.2273</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4819.3061 -877.3484 -505.7266 5.6212 237.1388 2.3301 2.3828 -8.9947 2.9325 -1008.7459 -1089.7130 -237.7192 -1.1870 -20.0232 1.6031</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.105684"
                                 y3="-0.718984"
                                 z3="-1.012564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.150562"
                                 y3="0.733923"
                                 z3="1.607487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.624584"
                                 y3="-0.218801"
                                 z3="-0.473736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.70566"
                                 y3="-0.794015"
                                 z3="-1.435872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.717326"
                                 y3="0.134801"
                                 z3="0.137348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.502323"
                                 y3="1.329102"
                                 z3="0.108812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.305249"
                                 y3="-1.142494"
                                 z3="-0.111392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.257432"
                                 y3="0.24662"
                                 z3="0.511939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.876595"
                                 y3="1.225953"
                                 z3="-0.212217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.688867"
                                 y3="-1.201473"
                                 z3="-0.415279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.468629"
                                 y3="-0.028661"
                                 z3="-0.475208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.893112"
                                 y3="2.686966"
                                 z3="0.412438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.511687"
                                 y3="-2.441097"
                                 z3="-0.031956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.021184"
                                 y3="-0.2816"
                                 z3="-0.374747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.877947"
                                 y3="0.122082"
                                 z3="0.711351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.160215"
                                 y3="-0.16576"
                                 z3="0.278526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.519551"
                                 y3="-0.013796"
                                 z3="0.879244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.484728"
                                 y3="2.136929"
                                 z3="-0.24908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.153134"
                                 y3="-2.177966"
                                 z3="-0.596273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.535847"
                                 y3="-0.091742"
                                 z3="-0.715289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.617841"
                                 y3="3.494441"
                                 z3="0.214301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.576287"
                                 y3="2.74671"
                                 z3="1.468557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.990032"
                                 y3="2.879231"
                                 z3="-0.196234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.737253"
                                 y3="-2.412046"
                                 z3="0.753601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1854"
                                 y3="-3.286701"
                                 z3="0.188389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.000232"
                                 y3="-2.677831"
                                 z3="-0.985518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.225041"
                                 y3="-0.557871"
                                 z3="-1.353283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.555807"
                                 y3="0.556399"
                                 z3="1.651027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.158782"
                                 y3="0.637701"
                                 z3="0.256728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.440514"
                                 y3="0.430568"
                                 z3="1.883911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.026544"
                                 y3="-0.991489"
                                 z3="0.967388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.961713 0.000000 3.557890 2.337491 0.000000 1.464543 4.257364 2.363780 0.000000 5.996557 2.451380 2.446017 4.785449 0.000000 7.008416 3.104523 3.537359 5.832389 1.429471 0.000000 6.487799 3.536452 3.093287 5.194699 1.427938 2.489200 0.000000 4.721576 1.266550 1.402185 3.695511 1.511328 2.524641 2.551810 0.000000 8.254703 4.446506 4.734588 6.993117 2.444433 1.415035 2.844088 3.818618 0.000000 7.832278 4.751690 4.424355 6.488267 2.444995 2.843655 1.417824 3.838158 2.443128 0.000000 8.618825 5.124068 5.096761 7.278672 2.823404 2.459870 2.460325 4.334099 1.411993 1.409647 0.000000 7.043911 3.069060 3.945577 6.056582 2.572960 1.518921 3.887033 2.939497 2.541448 4.362317 3.846536 0.000000 5.956687 3.941015 3.114069 4.740240 2.589634 3.900715 1.523949 3.015427 4.367213 2.534506 3.841852 5.161396 0.000000 2.223343 2.908567 1.401512 1.362741 3.796326 4.826003 4.419108 2.501463 6.089576 5.783813 6.495517 4.975315 4.154770 0.000000 2.277414 2.935308 2.568711 2.340829 4.631002 5.546824 5.398294 3.144181 6.906182 6.792948 7.443307 5.425033 5.137244 1.441045 0.000000 1.405682 4.318898 3.615162 2.334436 5.886914 6.830287 6.550440 4.442988 8.171170 7.947462 8.662785 6.693187 6.119152 2.239562 1.383619 0.000000 2.464802 5.469503 5.082646 3.726457 7.276323 8.169908 7.967610 5.794503 9.540222 9.374505 10.079608 7.903139 7.494023 3.725961 2.650419 1.493904 0.000000 9.084840 5.186634 5.630719 7.854972 3.437492 2.170391 3.940012 4.692808 1.095929 3.435977 2.177424 2.730681 5.463006 6.942042 7.693569 8.961907 10.294869 0.000000 8.397023 5.644241 5.165262 7.047220 3.438059 3.939778 2.173014 4.720513 3.436660 1.096285 2.175707 5.458275 2.713842 6.462777 7.512403 8.598024 10.021059 4.341521 0.000000 9.666485 6.197763 6.166474 8.302703 3.919109 3.449669 3.450440 5.429756 2.177732 2.175510 1.095707 4.718316 4.709595 7.567082 8.536566 9.747142 11.170069 2.507823 2.505672 0.000000 8.028944 4.150360 4.977437 7.032325 3.479085 2.170983 4.658858 4.025974 2.629148 4.857476 4.038947 1.102953 6.042751 6.010492 6.467113 7.703457 8.886340 2.354321 5.932146 4.715888 0.000000 7.102943 2.655678 4.172600 6.269570 2.934975 2.171649 4.260696 2.984116 3.229415 4.857981 4.454947 1.104235 5.400839 5.050765 5.225154 6.542638 7.636662 3.432366 5.929258 5.338924 1.793626 0.000000 6.291253 3.026006 3.504539 5.356079 2.858694 2.187002 4.232171 2.822916 3.326535 4.897330 4.542500 1.105894 5.348365 4.369226 4.835995 6.001867 7.204230 3.573053 5.978335 5.455322 1.787956 1.769968 0.000000 5.425848 3.378529 2.858545 4.389244 2.797632 4.186576 2.195128 2.712404 4.901359 3.397617 4.594960 5.239498 1.103491 3.663461 4.415117 5.408945 6.701864 5.978470 3.680380 5.528830 6.222062 5.275217 5.381794 0.000000 6.900231 4.861684 4.212651 5.724873 3.453748 4.627355 2.168376 4.038081 4.835770 2.640645 4.033400 5.985009 1.103397 5.200298 6.126236 7.072144 8.399729 5.907118 2.391018 4.716980 6.794966 6.197733 6.292500 1.783708 0.000000 5.468838 4.437123 2.991451 4.181533 3.112226 4.416939 2.196457 3.368463 4.910294 3.119866 4.394120 5.615386 1.107659 3.904346 5.075347 5.876948 7.285739 5.988819 3.215924 5.228067 6.492547 5.981636 5.612844 1.778857 1.775782 0.000000 3.898902 3.231166 1.023819 2.493202 2.544517 3.624487 2.878619 2.087831 4.616003 4.075875 4.804333 4.258323 2.882477 2.063974 3.429717 4.278100 5.771657 5.537430 4.729291 5.814822 5.192353 4.704022 3.824766 2.966974 3.953921 2.476041 0.000000 3.335182 2.412180 2.974084 3.372687 4.552871 5.344172 5.442630 3.050868 6.730214 6.808502 7.362463 5.085892 5.325591 2.256507 1.084157 2.231457 3.115213 7.461743 7.585315 8.455437 6.120695 4.680273 4.623948 4.523415 6.275967 5.482429 3.962316 0.000000 2.768918 6.158938 5.647524 4.103505 7.893050 8.689917 8.657045 6.433186 10.063536 10.040436 10.673408 8.310038 8.270334 4.285276 3.352078 2.154135 1.104803 10.760475 10.723395 11.757605 9.229945 8.108499 7.505676 7.556662 9.221224 7.986702 6.263450 3.864209 0.000000 3.390105 5.305848 5.401237 4.472135 7.373781 8.188223 8.151847 5.863679 9.583054 9.554865 10.196443 7.812723 7.762094 4.159392 2.834927 2.138232 1.101391 10.294257 10.246651 11.291995 8.781344 7.400847 7.188524 6.893683 8.651441 7.705776 6.217523 2.896827 1.790681 0.000000 2.772034 6.157429 5.644029 4.104013 7.869246 8.880533 8.402699 6.420958 10.216687 9.815553 10.637517 8.749855 7.741123 4.283478 3.349516 2.153960 1.104851 11.034202 10.367190 11.718782 9.768117 8.486952 8.097458 6.914668 8.562176 7.485531 6.263464 3.861261 1.782353 1.790445 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1313014 0.2262755 0.2040126</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7549 LenP2D= 24799.</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= 198 RedAO= T EigKep= 6.16D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-762.391341730342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.375433272958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015908457383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.600944291909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225511018950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.620159422488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019215130580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.710374562854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090215140365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.715562230166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005187667312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716595475619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001033245453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716733879955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138404336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716756012391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022132436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706282261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049730130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706083007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000199254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706860668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000777661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706932250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706993836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706994709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706994887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706994955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.716706994949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-762.716706995</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">7.598018174736e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.060013734752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.396384339690e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.25210177e-01 3.43780673e-03 2.47087640e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">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">0.018633910 0.000113077 0.012952297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021286902 0.000769821 0.071581792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008116036 -0.000037220 -0.002498042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042758293 -0.000272376 -0.029668595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007050980 -0.000005460 -0.000322400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898546 0.003949439 -0.000596805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908766 -0.003930285 -0.000481579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008111205 -0.000803714 -0.073372343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002352131 0.003260464 -0.000388286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002349628 -0.003268276 -0.000308183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013808514 -0.000026363 -0.003733832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007377648 0.013485872 0.004476968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355438 -0.013379080 0.004833322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008945633 0.000101190 0.010254203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011026944 -0.000023675 -0.003113385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024346 -0.000008036 -0.000716281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016482572 0.000101289 0.011072327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607371 0.004950938 -0.000378777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617767 -0.004954102 -0.000253019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003404718 -0.000003243 -0.000833128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003839431 0.000995143 -0.001198333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815292 -0.000120526 0.001340856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810466 0.000487403 -0.002127853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001805962 0.000147816 0.001322237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003844351 -0.001017831 -0.001172076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003791214 -0.000576998 -0.002136307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856717 0.000026775 0.002476576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309740 0.000057379 0.004811147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225904 0.001216327 -0.000800983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001768893 0.000000295 -0.000250268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223189 -0.001236043 -0.000771250</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073372343</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013150083</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729207616589</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238292659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030676069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729237946004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238453079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000507075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238475281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238492118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238492409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238492455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729238492422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-762.729238492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.590618966674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.035372002695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384572348978e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   939524096 MDV=   745310946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310946 LenY=   745271301</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.844529 -18.752435 -14.058429 -14.047526 -10.021033 -9.987137 -9.981106 -9.930964 -9.927735 -9.924060 -9.918273 -9.917351 -9.914374 -9.909956 -9.908778 -9.902003 -9.890331 -1.037636 -0.966652 -0.884737 -0.796741 -0.784273 -0.739520 -0.718035 -0.702853 -0.665815 -0.647301 -0.620091 -0.605260 -0.559030 -0.546612 -0.526618 -0.522788 -0.475095 -0.465866 -0.439517 -0.432173 -0.423544 -0.420856 -0.390104 -0.385682 -0.383320 -0.382372 -0.372310 -0.369218 -0.367056 -0.365117 -0.359913 -0.358191 -0.333094 -0.332397 -0.311920 -0.311447 -0.309306 -0.296359 -0.264313 -0.237322 -0.235177 -0.221894 -0.218230 -0.215584 -0.077543 -0.051845 -0.041302 -0.024744 0.004766 0.034642 0.054129 0.083221 0.089028 0.092932 0.101440 0.103873 0.111356 0.125086 0.129600 0.137552 0.146433 0.151843 0.157367 0.157635 0.162418 0.164101 0.166295 0.170246 0.174462 0.179424 0.197105 0.215025 0.215592 0.233059 0.236511 0.238238 0.241960 0.244035 0.252480 0.258930 0.273279 0.285911 0.293152 0.299265 0.304766 0.313571 0.317419 0.325000 0.344350 0.347182 0.354732 0.356438 0.367376 0.370831 0.373263 0.384878 0.387396 0.401408 0.403787 0.409929 0.416499 0.426206 0.428905 0.438380 0.452616 0.456480 0.465864 0.479120 0.487774 0.494460 0.502966 0.521699 0.548426 0.551560 0.567226 0.574228 0.587825 0.613576 0.616548 0.630364 0.652655 0.659512 0.687811 0.693771 0.712548 0.735978 0.746537 0.762260 0.784843 0.789956 0.835594 0.855734 0.860991 0.868664 0.902659 0.908648 0.930390 0.936392 0.959065 0.984288 1.008484 1.026300 1.047678 1.075269 1.081841 1.088579 1.095190 1.104559 1.123654 1.136016 1.150729 1.165360 1.183586 1.194822 1.243660 1.252826 1.308238 1.320303 1.328540 1.361011 1.444078 1.497869 1.670773 1.715700 22.289810 22.342622 22.487889 22.521793 22.586845 22.592392 22.607933 22.620173 22.640461 22.680832 22.690952 22.702537 22.796415 31.448556 31.523402 41.470554 41.558399</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116275 29.116906 22.043896 22.047965 15.956017 15.954821 15.955861 15.955724 15.955498 15.952729 15.955681 15.953637 15.955632 15.954732 15.954658 15.955711 15.955482 2.383442 2.442380 2.200689 1.759713 1.955359 1.788961 1.503027 1.619230 1.543855 1.527239 1.522103 1.720932 1.570807 1.641139 1.510323 1.734916 1.417248 1.421872 1.233016 1.453738 1.365922 1.341686 1.294078 1.435527 1.217607 1.320977 1.464547 0.982681 1.304128 1.401439 1.433060 1.591472 1.390940 2.035170 1.243157 1.347254 1.483666 1.824641 2.050050 1.508956 1.475883 1.203165 2.002419 2.121310 1.956945 1.808543 1.427736 1.879957 2.805872 1.925193 1.429949 1.585682 1.246933 1.293546 1.486027 1.100020 1.423182 1.483048 1.116857 1.247330 1.247867 1.420166 1.339424 1.109589 1.006338 1.244382 1.140170 1.210099 1.064370 1.731051 1.804722 1.802781 1.376910 1.315536 1.255111 1.218736 1.414589 1.333640 1.508665 1.318569 1.537713 1.359271 1.514984 1.467156 1.668831 1.636730 1.976387 1.492149 1.907446 1.883923 1.878126 1.577944 2.223522 1.943467 2.361147 1.819478 1.895488 1.697546 1.859998 2.109097 2.244845 2.205429 1.915951 1.896977 2.030879 1.966566 2.613046 1.704800 1.991297 2.142922 2.305405 2.675344 2.155297 2.209797 2.313947 1.889979 2.085013 2.665009 2.895444 2.519645 2.289473 2.254426 2.234017 2.234028 2.430653 2.498237 2.381119 2.542569 2.552939 2.563823 2.612380 2.924482 2.776457 2.717290 3.032254 2.995377 2.948542 2.787721 2.986533 2.806712 2.942045 2.788476 2.529684 2.629011 2.702748 2.655245 2.692432 2.853195 2.912304 2.677362 2.789712 2.634337 3.064235 3.005917 2.656345 2.637608 2.861791 2.908200 3.190618 3.168324 2.958291 4.142105 5.166624 5.181644 57.411321 57.408246 57.405948 57.406269 57.410011 57.402323 57.389036 57.397977 57.394938 57.390542 57.396559 57.391965 57.385606 80.069699 80.069595 105.844919 105.843982</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.590618966674D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7735.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 08:31:11 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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="31">-0.187204 -0.192651 -0.413326 -0.064887 0.043734 0.339794 0.339773 0.084796 -0.452723 -0.452697 -0.210479 -0.845595 -0.845646 0.160236 -0.460811 0.346738 -0.778860 0.245506 0.245516 0.231402 0.235807 0.256247 0.237634 0.256315 0.235801 0.237629 0.333624 0.320998 0.252980 0.247367 0.252981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.98714 -9.98111 -9.93096 -9.92774 -9.92406 -9.91827 -9.91735 -9.91437 -9.90996 -9.90878 -9.90200 -9.89033 -1.03764 -0.96665 -0.88474 -0.79674 -0.78427 -0.73952 -0.71803 -0.70285 -0.66582 -0.64730 -0.62009 -0.60526 -0.55903 -0.54661 -0.52662 -0.52279 -0.47510 -0.46587 -0.43952 -0.43217 -0.42354 -0.42086 -0.39010 -0.38568 -0.38332 -0.38237 -0.37231 -0.36922 -0.36706 -0.36512 -0.35991 -0.35819 -0.33309 -0.33240 -0.31192 -0.31145 -0.30931 -0.29636 -0.26431 -0.23732 -0.23518 -0.22189 -0.21823 -0.21558</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07754 -0.05185 -0.04130 -0.02474 0.00477 0.03464 0.05413 0.08322 0.08903 0.09293 0.10144 0.10387 0.11136 0.12509 0.12960 0.13755 0.14643 0.15184 0.15737 0.15763 0.16242 0.16410 0.16629 0.17025 0.17446 0.17942 0.19711 0.21503 0.21559 0.23306 0.23651 0.23824 0.24196 0.24403 0.25248 0.25893 0.27328 0.28591 0.29315 0.29926 0.30477 0.31357 0.31742 0.32500 0.34435 0.34718 0.35473 0.35644 0.36738 0.37083 0.37326 0.38488 0.38740 0.40141 0.40379 0.40993 0.41650 0.42621 0.42890 0.43838 0.45262 0.45648 0.46586 0.47912 0.48777 0.49446 0.50297 0.52170 0.54843 0.55156 0.56723 0.57423 0.58783 0.61358 0.61655 0.63036 0.65265 0.65951 0.68781 0.69377 0.71255 0.73598 0.74654 0.76226 0.78484 0.78996 0.83559 0.85573 0.86099 0.86866 0.90266 0.90865 0.93039 0.93639 0.95907 0.98429 1.00848 1.02630 1.04768 1.07527 1.08184 1.08858 1.09519 1.10456 1.12365 1.13602 1.15073 1.16536 1.18359 1.19482 1.24366 1.25283 1.30824 1.32030 1.32854 1.36101 1.44408 1.49787 1.67077 1.71570 22.28981 22.34262 22.48789 22.52179 22.58684 22.59239 22.60793 22.62017 22.64046 22.68083 22.69095 22.70254 22.79642 31.44856 31.52340 41.47055 41.55840</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13263 0.85896 0.97884 0.91870 1.03119 1.21905 1.09123 0.28749 0.42157 0.27228 1.13251 0.85917 0.97229 0.87532 1.29565 1.02769 1.05341 0.41385 0.35243 0.25784 1.15913 0.83109 0.82660 0.73370 0.96203 1.14340 1.02254 0.10718 0.41290 0.18638 1.16032 0.82966 0.93567 0.83069 0.68652 0.98679 1.05600 0.02685 0.30499 0.26757 1.17430 0.81378 0.74405 0.50199 0.87685 0.91885 0.82108 -0.00632 -0.06671 0.22407 1.17444 0.81386 0.75797 0.41518 0.90897 0.90112 0.75268 -0.10752 -0.13789 0.18648 1.17442 0.81390 0.75547 0.41229 0.91006 0.89618 0.76132 -0.08360 -0.14860 0.19443 1.17453 0.81384 0.78434 0.33871 0.91032 0.75233 0.82031 0.09897 0.15675 0.07138 1.17439 0.81405 0.75211 0.55128 0.90844 0.92903 0.77745 0.10429 0.17650 0.24713 1.17438 0.81406 0.75171 0.54500 0.90564 0.93208 0.77771 0.06467 0.18824 0.24643 1.17443 0.81412 0.75759 0.51980 0.93250 0.91435 0.75453 0.14919 -0.02769 0.23086 1.17417 0.81428 0.72180 0.74004 0.92866 0.87097 0.93778 0.22240 0.16779 0.23880 1.17418 0.81429 0.72158 0.73577 0.92584 0.88219 0.92543 0.23184 0.17589 0.23154 1.17437 0.81416 0.78307 0.24684 0.84483 0.83656 0.89083 -0.06769 0.18487 0.08664 1.17428 0.81418 0.74879 0.52492 0.87500 0.85581 0.92955 0.03986 0.25821 0.23184 1.17453 0.81397 0.78389 0.32523 0.96372 0.79191 0.74568 -0.08457 0.16246 -0.02930 1.17415 0.81437 0.72493 0.71612 0.87516 0.94315 0.93204 0.15326 0.21959 0.21165 0.51617 0.24592 0.51596 0.24815 0.51579 0.25460 0.51229 0.26612 0.50465 0.22636 0.50802 0.26375 0.50912 0.24240 0.51059 0.25352 0.50860 0.25671 0.48749 0.17647 0.50113 0.18358 0.50437 0.24268 0.50644 0.24672 0.50438 0.24294</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">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="31">-0.211948 -0.240141 -0.384953 -0.085069 -0.001952 0.334710 0.314131 0.078529 -0.434659 -0.399919 -0.219692 -0.816697 -0.818559 0.205509 -0.452430 0.352468 -0.764430 0.237910 0.235891 0.229618 0.221596 0.268990 0.228232 0.248479 0.235893 0.234695 0.336046 0.315288 0.252950 0.246835 0.252679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.29519924e-01 3.05978884e-02 1.63162471e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8376 0.0778 0.4147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4444 -94.2393 -108.5577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2868 14.0436 -2.3885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.3027 0.5078 -13.8105 4.2868 14.0436 -2.3885</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.4005 8.9173 -1.9113 -26.3446 21.1753 39.9226 0.4953 4.1998 -0.2648 -10.8332</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4833.0249 -977.2001 -456.8561 191.6567 205.7994 145.5707 -98.5431 -51.1560 -103.2266 -1059.0230 -1089.0587 -250.7469 -55.3959 -17.1659 72.3311</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-762.7292385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.824E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.35E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.890246,0.3775545,-10.2678005,3.1871568,10.441051,-1.7757851</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3295199 0.0305979 0.1631625</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.1056839"
                        y3="-0.71898418"
                        z3="-1.01256401">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055251 -0.000055620 -0.000044966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005464 0.000008378 -0.000014760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050375 0.000029875 -0.000083452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015611 -0.000009043 -0.000008371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000073468 0.000139506 -0.000043698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032054 -0.000051117 -0.000009686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000058471 -0.000029347 0.000016339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023809 -0.000096526 0.000097398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000927 -0.000035821 0.000006232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001695 0.000004508 0.000004323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007370 0.000003736 -0.000002329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009416 0.000014160 0.000037216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010263 0.000040210 0.000069238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000036287 -0.000006598 0.000022219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036601 -0.000001110 -0.000016142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000041768 0.000058695 0.000078823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004847 0.000007497 -0.000011165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002435 0.000007586 -0.000003918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004655 -0.000007840 0.000001979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004642 0.000000552 0.000011775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001257 0.000002659 -0.000007976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025998 0.000008252 -0.000001499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004373 -0.000010086 -0.000035009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014995 -0.000011867 -0.000009572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007314 -0.000024195 -0.000000775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016614 -0.000001112 -0.000041966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003399 0.000012230 0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006032 -0.000002557 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001692 0.000005311 -0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002249 -0.000002452 -0.000000046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001178 0.000002135 -0.000006640</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.15056224"
                        y3="0.73392267"
                        z3="1.60748664"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.62458363"
                        y3="-0.21880069"
                        z3="-0.47373611"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.70566014"
                        y3="-0.79401473"
                        z3="-1.43587172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.71732621"
                        y3="0.13480126"
                        z3="0.1373476"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50232268"
                        y3="1.32910229"
                        z3="0.10881249"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.30524906"
                        y3="-1.14249403"
                        z3="-0.11139194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25743194"
                        y3="0.24662008"
                        z3="0.51193901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87659546"
                        y3="1.22595309"
                        z3="-0.21221704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.68886737"
                        y3="-1.20147285"
                        z3="-0.41527935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.46862883"
                        y3="-0.0286615"
                        z3="-0.47520779"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89311216"
                        y3="2.68696642"
                        z3="0.41243773"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.51168692"
                        y3="-2.44109731"
                        z3="-0.03195595"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.02118382"
                        y3="-0.28159967"
                        z3="-0.37474718"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87794674"
                        y3="0.12208161"
                        z3="0.71135146"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.16021478"
                        y3="-0.16576003"
                        z3="0.27852554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.51955094"
                        y3="-0.01379599"
                        z3="0.87924402"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.4847275"
                        y3="2.13692857"
                        z3="-0.24907961"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15313431"
                        y3="-2.17796558"
                        z3="-0.59627318"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.53584747"
                        y3="-0.09174159"
                        z3="-0.71528869"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.61784132"
                        y3="3.49444128"
                        z3="0.21430054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.57628726"
                        y3="2.74671027"
                        z3="1.46855703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.99003175"
                        y3="2.87923137"
                        z3="-0.19623393"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.73725266"
                        y3="-2.41204644"
                        z3="0.75360051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.18539953"
                        y3="-3.28670079"
                        z3="0.18838938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00023215"
                        y3="-2.677831"
                        z3="-0.98551757"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22504112"
                        y3="-0.55787054"
                        z3="-1.35328337"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5558068"
                        y3="0.55639922"
                        z3="1.65102727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.15878215"
                        y3="0.63770056"
                        z3="0.25672827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.44051396"
                        y3="0.43056796"
                        z3="1.88391141"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.02654434"
                        y3="-0.99148872"
                        z3="0.96738755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198730</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.10568"
                        y3="-0.71898"
                        z3="-1.01256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.15056"
                        y3="0.73392"
                        z3="1.60749"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.62458"
                        y3="-0.2188"
                        z3="-0.47374"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.70566"
                        y3="-0.79402"
                        z3="-1.43587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.71733"
                        y3="0.1348"
                        z3="0.13735"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50232"
                        y3="1.3291"
                        z3="0.10881"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.30525"
                        y3="-1.14249"
                        z3="-0.11139"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25743"
                        y3="0.24662"
                        z3="0.51194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8766"
                        y3="1.22595"
                        z3="-0.21222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.68887"
                        y3="-1.20147"
                        z3="-0.41528"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.46863"
                        y3="-0.02866"
                        z3="-0.47521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.89311"
                        y3="2.68697"
                        z3="0.41244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.51169"
                        y3="-2.4411"
                        z3="-0.03196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.02118"
                        y3="-0.2816"
                        z3="-0.37475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.87795"
                        y3="0.12208"
                        z3="0.71135"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.16021"
                        y3="-0.16576"
                        z3="0.27853"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.51955"
                        y3="-0.0138"
                        z3="0.87924"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.48473"
                        y3="2.13693"
                        z3="-0.24908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15313"
                        y3="-2.17797"
                        z3="-0.59627"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.53585"
                        y3="-0.09174"
                        z3="-0.71529"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.61784"
                        y3="3.49444"
                        z3="0.2143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.57629"
                        y3="2.74671"
                        z3="1.46856"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.99003"
                        y3="2.87923"
                        z3="-0.19623"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.73725"
                        y3="-2.41205"
                        z3="0.7536"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1854"
                        y3="-3.2867"
                        z3="0.18839"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00023"
                        y3="-2.67783"
                        z3="-0.98552"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22504"
                        y3="-0.55787"
                        z3="-1.35328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.55581"
                        y3="0.5564"
                        z3="1.65103"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.15878"
                        y3="0.6377"
                        z3="0.25673"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.44051"
                        y3="0.43057"
                        z3="1.88391"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.02654"
                        y3="-0.99149"
                        z3="0.96739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</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/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/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-7404.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=000198730-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000198730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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="31">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="31">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="31">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">0.000185 0.000051 0.063322 0.021075</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">-4.831240e-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">1129.0085188606</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.105684"
                                 y3="-0.718984"
                                 z3="-1.012564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.150562"
                                 y3="0.733923"
                                 z3="1.607487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.624584"
                                 y3="-0.218801"
                                 z3="-0.473736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.70566"
                                 y3="-0.794015"
                                 z3="-1.435872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.717326"
                                 y3="0.134801"
                                 z3="0.137348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.502323"
                                 y3="1.329102"
                                 z3="0.108812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.305249"
                                 y3="-1.142494"
                                 z3="-0.111392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.257432"
                                 y3="0.24662"
                                 z3="0.511939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.876595"
                                 y3="1.225953"
                                 z3="-0.212217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.688867"
                                 y3="-1.201473"
                                 z3="-0.415279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.468629"
                                 y3="-0.028661"
                                 z3="-0.475208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.893112"
                                 y3="2.686966"
                                 z3="0.412438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.511687"
                                 y3="-2.441097"
                                 z3="-0.031956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.021184"
                                 y3="-0.2816"
                                 z3="-0.374747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.877947"
                                 y3="0.122082"
                                 z3="0.711351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.160215"
                                 y3="-0.16576"
                                 z3="0.278526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.519551"
                                 y3="-0.013796"
                                 z3="0.879244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.484728"
                                 y3="2.136929"
                                 z3="-0.24908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.153134"
                                 y3="-2.177966"
                                 z3="-0.596273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.535847"
                                 y3="-0.091742"
                                 z3="-0.715289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.617841"
                                 y3="3.494441"
                                 z3="0.214301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.576287"
                                 y3="2.74671"
                                 z3="1.468557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.990032"
                                 y3="2.879231"
                                 z3="-0.196234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.737253"
                                 y3="-2.412046"
                                 z3="0.753601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1854"
                                 y3="-3.286701"
                                 z3="0.188389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.000232"
                                 y3="-2.677831"
                                 z3="-0.985518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.225041"
                                 y3="-0.557871"
                                 z3="-1.353283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.555807"
                                 y3="0.556399"
                                 z3="1.651027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.158782"
                                 y3="0.637701"
                                 z3="0.256728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.440514"
                                 y3="0.430568"
                                 z3="1.883911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.026544"
                                 y3="-0.991489"
                                 z3="0.967388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.961713 0.000000 3.557889 2.337492 0.000000 1.464543 4.257365 2.363780 0.000000 5.996557 2.451379 2.446017 4.785449 0.000000 7.008416 3.104523 3.537360 5.832389 1.429472 0.000000 6.487799 3.536452 3.093287 5.194699 1.427938 2.489200 0.000000 4.721576 1.266550 1.402185 3.695511 1.511328 2.524641 2.551810 0.000000 8.254702 4.446505 4.734587 6.993117 2.444433 1.415035 2.844088 3.818617 0.000000 7.832277 4.751690 4.424355 6.488267 2.444995 2.843654 1.417824 3.838157 2.443128 0.000000 8.618825 5.124069 5.096761 7.278672 2.823404 2.459870 2.460325 4.334100 1.411993 1.409648 0.000000 7.043911 3.069059 3.945577 6.056582 2.572960 1.518921 3.887032 2.939496 2.541448 4.362317 3.846535 0.000000 5.956687 3.941015 3.114069 4.740240 2.589634 3.900715 1.523949 3.015427 4.367212 2.534505 3.841852 5.161395 0.000000 2.223343 2.908568 1.401511 1.362741 3.796326 4.826003 4.419108 2.501463 6.089575 5.783813 6.495517 4.975315 4.154770 0.000000 2.277414 2.935309 2.568711 2.340830 4.631002 5.546824 5.398294 3.144181 6.906182 6.792948 7.443307 5.425033 5.137244 1.441045 0.000000 1.405683 4.318898 3.615162 2.334437 5.886914 6.830288 6.550440 4.442988 8.171169 7.947462 8.662786 6.693187 6.119153 2.239562 1.383619 0.000000 2.464802 5.469503 5.082645 3.726458 7.276323 8.169908 7.967610 5.794503 9.540221 9.374504 10.079608 7.903138 7.494023 3.725961 2.650419 1.493904 0.000000 9.084840 5.186635 5.630720 7.854972 3.437493 2.170392 3.940013 4.692808 1.095930 3.435978 2.177423 2.730681 5.463006 6.942043 7.693570 8.961907 10.294869 0.000000 8.397023 5.644241 5.165262 7.047219 3.438059 3.939778 2.173014 4.720513 3.436661 1.096285 2.175708 5.458275 2.713841 6.462777 7.512403 8.598024 10.021059 4.341522 0.000000 9.666485 6.197762 6.166474 8.302702 3.919109 3.449668 3.450440 5.429755 2.177732 2.175510 1.095706 4.718316 4.709594 7.567082 8.536566 9.747141 11.170069 2.507823 2.505672 0.000000 8.028944 4.150359 4.977437 7.032325 3.479085 2.170983 4.658858 4.025973 2.629148 4.857476 4.038946 1.102953 6.042750 6.010492 6.467113 7.703456 8.886339 2.354321 5.932146 4.715889 0.000000 7.102942 2.655677 4.172600 6.269570 2.934975 2.171650 4.260696 2.984116 3.229415 4.857981 4.454947 1.104235 5.400838 5.050765 5.225154 6.542638 7.636662 3.432366 5.929258 5.338924 1.793626 0.000000 6.291253 3.026006 3.504539 5.356079 2.858694 2.187002 4.232170 2.822916 3.326534 4.897329 4.542499 1.105894 5.348364 4.369227 4.835994 6.001867 7.204230 3.573053 5.978335 5.455322 1.787955 1.769968 0.000000 5.425849 3.378529 2.858545 4.389244 2.797631 4.186575 2.195128 2.712404 4.901358 3.397616 4.594961 5.239497 1.103491 3.663461 4.415117 5.408945 6.701864 5.978471 3.680380 5.528829 6.222061 5.275216 5.381793 0.000000 6.900232 4.861684 4.212651 5.724873 3.453748 4.627355 2.168376 4.038082 4.835770 2.640645 4.033401 5.985009 1.103398 5.200298 6.126236 7.072144 8.399730 5.907119 2.391018 4.716979 6.794966 6.197733 6.292500 1.783708 0.000000 5.468838 4.437124 2.991451 4.181533 3.112226 4.416939 2.196457 3.368463 4.910294 3.119866 4.394121 5.615386 1.107660 3.904346 5.075347 5.876948 7.285739 5.988820 3.215924 5.228067 6.492547 5.981636 5.612843 1.778858 1.775783 0.000000 3.898902 3.231167 1.023819 2.493202 2.544517 3.624487 2.878619 2.087831 4.616002 4.075874 4.804333 4.258322 2.882476 2.063974 3.429717 4.278101 5.771658 5.537430 4.729290 5.814821 5.192353 4.704022 3.824766 2.966974 3.953921 2.476040 0.000000 3.335182 2.412180 2.974084 3.372687 4.552871 5.344172 5.442630 3.050868 6.730214 6.808501 7.362464 5.085892 5.325591 2.256507 1.084157 2.231456 3.115213 7.461743 7.585315 8.455436 6.120695 4.680273 4.623948 4.523415 6.275968 5.482429 3.962316 0.000000 2.768918 6.158938 5.647523 4.103505 7.893050 8.689917 8.657045 6.433186 10.063535 10.040436 10.673408 8.310038 8.270334 4.285276 3.352077 2.154134 1.104804 10.760475 10.723395 11.757604 9.229944 8.108498 7.505676 7.556662 9.221224 7.986702 6.263450 3.864209 0.000000 3.390104 5.305848 5.401237 4.472135 7.373780 8.188223 8.151847 5.863679 9.583053 9.554864 10.196443 7.812723 7.762094 4.159391 2.834927 2.138231 1.101391 10.294258 10.246650 11.291995 8.781344 7.400847 7.188524 6.893683 8.651442 7.705776 6.217523 2.896826 1.790681 0.000000 2.772034 6.157429 5.644028 4.104013 7.869245 8.880533 8.402699 6.420958 10.216686 9.815553 10.637517 8.749854 7.741123 4.283477 3.349516 2.153960 1.104851 11.034203 10.367189 11.718781 9.768117 8.486951 8.097458 6.914668 8.562176 7.485531 6.263464 3.861261 1.782354 1.790445 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.043895"
                                 y3="-0.776163"
                                 z3="-0.938603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.070021"
                                 y3="1.234033"
                                 z3="1.249098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.55234"
                                 y3="-0.312035"
                                 z3="-0.436402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.641489"
                                 y3="-1.056707"
                                 z3="-1.253943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.791574"
                                 y3="0.096438"
                                 z3="0.131241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.651441"
                                 y3="1.175091"
                                 z3="-0.243629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.302971"
                                 y3="-1.221834"
                                 z3="0.330337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.332977"
                                 y3="0.399201"
                                 z3="0.386083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.023848"
                                 y3="0.902257"
                                 z3="-0.454301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.687091"
                                 y3="-1.447884"
                                 z3="0.122161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.54114"
                                 y3="-0.399381"
                                 z3="-0.275771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.122581"
                                 y3="2.588314"
                                 z3="-0.417497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.426669"
                                 y3="-2.382237"
                                 z3="0.786384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.952118"
                                 y3="-0.26641"
                                 z3="-0.383736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.807928"
                                 y3="0.509826"
                                 z3="0.47746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.094872"
                                 y3="0.165458"
                                 z3="0.103843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.456156"
                                 y3="0.573734"
                                 z3="0.564243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.689439"
                                 y3="1.719667"
                                 z3="-0.754118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.092594"
                                 y3="-2.453525"
                                 z3="0.283695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.607766"
                                 y3="-0.592196"
                                 z3="-0.436094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.90188"
                                 y3="3.249843"
                                 z3="-0.831718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.784303"
                                 y3="3.001517"
                                 z3="0.549025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.24882"
                                 y3="2.621292"
                                 z3="-1.094591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.636554"
                                 y3="-2.061233"
                                 z3="1.486646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.039581"
                                 y3="-3.145858"
                                 z3="1.295019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.924811"
                                 y3="-2.886357"
                                 z3="-0.062681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.153657"
                                 y3="-0.936737"
                                 z3="-1.142805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.48203"
                                 y3="1.206151"
                                 z3="1.241866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.037119"
                                 y3="1.022539"
                                 z3="-0.261375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.373754"
                                 y3="1.313213"
                                 z3="1.376303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.02635"
                                 y3="-0.29552"
                                 z3="0.93837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.15129999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1313014 0.2262755 0.2040126</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= 8515 NPrTT= 43764 LenC2= 7549 LenP2D= 24799.</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= 198 RedAO= T EigKep= 6.16D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-762.407534066213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.303276893829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104257172385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.577470768776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274193874948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.664340958288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086870189512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.719259006938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054918048650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.727388833599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008129826661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729023343532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001634509933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729204545414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181201882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729229386040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024840626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729231551714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002165674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225071699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006480015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729224802256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225325992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225367806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225391262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225392271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225392380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225392378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-762.729225392402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-762.729225392</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">7.590618641598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.035371689207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384572080794e+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=198153679.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138928 IEndB=      138928 NGot=   402653184 MDV=   208439706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439706 LenY=   208400061</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652672 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=198024009.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 4.04D+02 8.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.20D+02 2.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 4.37D-01 7.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 2.51D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 3.65D-08 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 2.83D-12 1.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 8.56D-16 2.75D-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 448 with 96 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 163.53 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">238.232 1.757 151.176 7.164 4.552 101.178</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">389.538 -4.825 303.832 7.205 41.909 203.765</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">PT1732.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 08:38:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.84453 -18.75244 -14.05844 -14.04753 -10.02104 -9.98715 -9.98112 -9.93096 -9.92774 -9.92406 -9.91827 -9.91737 -9.91437 -9.90995 -9.90878 -9.90200 -9.89033 -1.03764 -0.96666 -0.88474 -0.79674 -0.78427 -0.73953 -0.71803 -0.70285 -0.66582 -0.64730 -0.62009 -0.60526 -0.55903 -0.54661 -0.52662 -0.52279 -0.47509 -0.46587 -0.43952 -0.43218 -0.42355 -0.42086 -0.39010 -0.38568 -0.38332 -0.38238 -0.37231 -0.36922 -0.36706 -0.36512 -0.35991 -0.35819 -0.33309 -0.33240 -0.31192 -0.31145 -0.30931 -0.29636 -0.26432 -0.23733 -0.23518 -0.22190 -0.21823 -0.21559</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.07755 -0.05184 -0.04130 -0.02475 0.00476 0.03463 0.05413 0.08322 0.08903 0.09294 0.10143 0.10387 0.11134 0.12508 0.12961 0.13755 0.14644 0.15185 0.15736 0.15764 0.16244 0.16409 0.16629 0.17024 0.17445 0.17943 0.19711 0.21509 0.21558 0.23305 0.23651 0.23824 0.24196 0.24402 0.25248 0.25892 0.27329 0.28588 0.29314 0.29922 0.30477 0.31355 0.31739 0.32497 0.34434 0.34716 0.35471 0.35647 0.36738 0.37083 0.37326 0.38487 0.38736 0.40141 0.40377 0.40993 0.41650 0.42616 0.42885 0.43837 0.45261 0.45641 0.46587 0.47910 0.48775 0.49443 0.50295 0.52169 0.54842 0.55155 0.56722 0.57423 0.58781 0.61353 0.61655 0.63035 0.65267 0.65957 0.68781 0.69380 0.71254 0.73598 0.74653 0.76222 0.78485 0.78996 0.83560 0.85570 0.86099 0.86868 0.90267 0.90865 0.93040 0.93638 0.95907 0.98429 1.00847 1.02636 1.04768 1.07526 1.08186 1.08858 1.09517 1.10457 1.12364 1.13603 1.15068 1.16537 1.18357 1.19482 1.24366 1.25283 1.30824 1.32028 1.32854 1.36100 1.44408 1.49784 1.67080 1.71570 22.28981 22.34261 22.48788 22.52179 22.58685 22.59239 22.60793 22.62017 22.64046 22.68083 22.69095 22.70253 22.79642 31.44855 31.52340 41.47055 41.55839</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">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="31">-0.211923 -0.240229 -0.384924 -0.084973 -0.001983 0.334695 0.314247 0.078579 -0.434648 -0.399925 -0.219690 -0.816693 -0.818525 0.205445 -0.452379 0.352307 -0.764435 0.237908 0.235899 0.229615 0.221601 0.268992 0.228227 0.248456 0.235882 0.234679 0.336045 0.315275 0.252957 0.246831 0.252687</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">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="17">-0.211923 -0.240229 -0.048879 -0.084973 -0.001983 0.334695 0.314247 0.078579 -0.196739 -0.164027 0.009924 -0.097873 -0.099509 0.205445 -0.137103 0.352307 -0.011960</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.26541961e-01 6.41845186e-02 1.59000252e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38231741e+02 1.75654572e+00 1.51176259e+02 7.16446229e+00 4.55160970e+00 1.01178076e+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">-12.8213 -9.1093 -2.8256 0.0007 0.0007 0.0010 28.6005 33.6113 56.4854</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">28.2980 33.5584 56.4637 80.7484 95.5151 116.2324 120.5620 132.1487 162.0881 168.6281 216.0502 231.5138 250.7538 288.3977 326.5286 363.2393 370.8229 405.6521 436.5055 508.5527 519.5114 522.7945 575.6651 584.2155 615.1546 656.6387 686.2405 702.8567 716.4225 755.6926 782.3321 785.6573 832.1361 865.0817 882.4800 904.7014 919.2277 923.2176 980.8729 984.4116 990.9907 995.2333 1039.5851 1043.1111 1048.0592 1050.1658 1071.4697 1109.8264 1134.0256 1179.2068 1218.9660 1239.2642 1257.1253 1264.1282 1350.8224 1360.0401 1402.5390 1404.3720 1405.7262 1428.6519 1449.3374 1456.3086 1462.4589 1463.4412 1476.3001 1476.4672 1481.6533 1482.3601 1509.0801 1584.1846 1602.0697 1604.3211 1606.9470 2975.7200 2986.2459 2994.4402 3058.4548 3068.5865 3075.1956 3092.8501 3093.3922 3114.1987 3123.0235 3134.0348 3157.3253 3278.0815 3525.7379</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.2784 4.2289 4.4382 1.2560 3.0099 3.1092 1.1094 1.0972 3.7919 3.9336 2.9261 4.1107 4.0638 4.8039 3.1477 5.6455 4.9084 4.2242 3.1349 4.3489 4.8290 3.4599 4.4869 5.8430 4.4544 1.4407 3.0287 4.1133 6.6061 5.3216 1.8855 2.1331 7.7592 1.2956 6.7550 1.3104 2.7685 4.5845 3.6307 1.5326 1.5927 1.6808 1.6639 1.6551 1.5555 1.4945 2.9420 1.7738 2.2164 1.1730 3.0944 2.7194 1.8950 2.6086 4.9699 7.9589 1.2260 1.2331 1.2153 2.3902 1.9964 1.0427 1.2650 1.0759 1.2303 1.4147 1.2395 1.4823 3.7224 6.9317 5.8173 5.9661 7.4788 1.0415 1.0372 1.0374 1.0922 1.0964 1.0981 1.0999 1.1002 1.0987 1.0859 1.0918 1.0996 1.1002 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0025 0.0028 0.0083 0.0048 0.0162 0.0247 0.0095 0.0113 0.0587 0.0659 0.0805 0.1298 0.1505 0.2354 0.1977 0.4389 0.3977 0.4095 0.3519 0.6627 0.7679 0.5572 0.8761 1.1750 0.9931 0.3660 0.8403 1.1972 1.9977 1.7905 0.6799 0.7758 3.1656 0.5713 3.0995 0.6319 1.3783 2.3022 2.0581 0.8750 0.9215 0.9809 1.0595 1.0610 1.0067 0.9711 1.9900 1.2873 1.6793 0.9610 2.7090 2.4606 1.7645 2.4561 5.3431 8.6737 1.4209 1.4329 1.4149 2.8743 2.4708 1.3030 1.5941 1.3576 1.5798 1.8170 1.6032 1.9191 4.9946 10.2494 8.7970 9.0473 11.3785 5.4336 5.4498 5.4804 6.0197 6.0826 6.1185 6.1992 6.2027 6.2779 6.2399 6.3183 6.4583 6.9657 7.8854</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.2312 2.4118 0.5773 1.0538 11.9677 5.2973 0.2344 1.0628 4.6168 2.5973 0.0231 2.0079 7.0823 4.2654 1.7437 0.1798 2.7890 8.0080 2.1138 6.8561 1.8269 0.2757 7.2088 0.3057 3.6551 62.2222 8.3133 34.8157 14.9526 3.3190 34.1487 24.1200 34.9414 37.6367 5.2387 0.0555 2.1812 2.3558 5.3828 0.3144 1.8946 11.8736 5.3229 3.3697 5.8001 9.0075 25.6003 3.3518 2.6653 2.7820 18.2815 63.1538 0.5993 6.2928 158.4988 0.7794 21.0209 21.1585 8.1332 63.7413 6.3946 16.4888 13.3307 18.0963 32.9448 36.4144 34.9247 25.3467 409.8158 26.4104 20.0688 182.1410 107.6814 24.2439 19.8045 16.5979 18.8147 15.1961 9.6592 15.1334 25.1870 8.4313 0.2752 22.9693 33.8488 8.0157 25.7005</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">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>
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                             dictRef="cc:zpe.sumelectthermal"
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                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-762.531189</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">57.429</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.945</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.915</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.525</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.881</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.451</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.548</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.532</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.458</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.391</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.493</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.065</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.000</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.424</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-209.742575</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.875546e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.942279</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.221379</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.168035e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.225401</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.334515</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.736931</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.579532</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.149933</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000198730</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8300 0.1631 0.4041</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9375</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0838 11.1551 -6.0341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4743 -1.5281 -11.9463 9.0838 11.1551 -6.0341</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.6471 -0.2108 3.8475 -19.4868 35.3006 30.4886 8.3371 2.1868 3.3504 0.0860</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.22E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.093E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.243566</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2601506</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3293791 0.0305651 0.1631122</array>
                  <array dataType="xsd:double"
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                        z3="1.883911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.026544"
                        y3="-0.991489"
                        z3="0.967388"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.15129999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)13(16)14-11-7-10(3)17-15-11/h4-7,14H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,17,11,9,10,15,6,7,16,14,5,8,3,4,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:31OO1NN2C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s3s5;s6;s7;s9s10;s6;s7;s3s4;s14;s1s15;s16;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
