<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201510</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="-3.0500"
                        y3="1.99772"
                        z3="-0.91993"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.35927"
                        y3="0.44314"
                        z3="-0.8238"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.56086"
                        y3="-0.32776"
                        z3="0.16644"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.83943"
                        y3="-1.86186"
                        z3="0.01035"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.05627"
                        y3="0.22892"
                        z3="1.54688"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.14528"
                        y3="1.27043"
                        z3="1.25161"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.93609"
                        y3="-0.0413"
                        z3="0.03267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28741"
                        y3="1.32297"
                        z3="-0.25937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32788"
                        y3="-2.19329"
                        z3="0.15009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.30157"
                        y3="-2.39279"
                        z3="-1.32222"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.83871"
                        y3="-0.7759"
                        z3="0.82212"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.43275"
                        y3="0.95021"
                        z3="-0.82241"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.21059"
                        y3="-0.53242"
                        z3="0.74343"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.80913"
                        y3="1.19217"
                        z3="-0.90043"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70115"
                        y3="0.45211"
                        z3="-0.12164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.28931"
                        y3="-2.3779"
                        z3="0.83911"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.22014"
                        y3="0.68669"
                        z3="2.10565"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.44206"
                        y3="-0.58171"
                        z3="2.18706"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.88295"
                        y3="2.27164"
                        z3="1.64207"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.11489"
                        y3="1.00889"
                        z3="1.71359"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.30561"
                        y3="0.23407"
                        z3="-1.80989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.49574"
                        y3="-3.27484"
                        z3="0.0929"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.73929"
                        y3="-1.84661"
                        z3="1.10415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.92674"
                        y3="-1.73244"
                        z3="-0.6453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.85276"
                        y3="-1.99324"
                        z3="-2.17998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.38608"
                        y3="-3.48481"
                        z3="-1.37092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.75737"
                        y3="-2.14299"
                        z3="-1.46414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.46916"
                        y3="-1.54358"
                        z3="1.50113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.75661"
                        y3="1.55271"
                        z3="-1.42957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.90045"
                        y3="-1.10919"
                        z3="1.35732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.18265"
                        y3="1.96483"
                        z3="-1.5712"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.77087"
                        y3="0.64102"
                        z3="-0.18406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11651.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=000201510.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 3 8 21 4 5 7 9 10 16 6 17 18 8 19 20 11 12 22 23 24 25 26 27 13 28 14 29 15 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2137 1.4874 1.3979 1.0094 1.567 1.5687 1.53 1.5313 1.532 1.1206 1.5355 1.1049 1.1026 1.5186 1.1062 1.1054 1.4063 1.4003 1.096 1.0953 1.0971 1.0951 1.0964 1.0972 1.3955 1.0895 1.3997 1.0903 1.3994 1.0888 1.3964 1.0892 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 8 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 6 6 17 5 5 5 8 8 19 3 3 11 1 1 2 4 4 4 22 22 23 4 4 4 25 25 26 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 21 21 4 5 7 5 7 7 9 10 16 10 16 16 6 17 18 17 18 18 8 19 20 19 20 20 11 12 12 2 6 6 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">114.444 120.9624 124.0613 110.2227 103.4384 111.7126 112.2674 110.3977 108.6317 112.0619 111.3171 106.8512 110.2209 108.0601 108.141 107.1847 110.6735 111.1319 110.665 111.2325 106.006 106.3305 112.2002 112.4101 110.0041 109.9939 105.9398 118.7579 122.2068 119.0137 123.1831 128.2838 108.5317 110.959 112.0916 111.9316 107.4742 107.0429 107.0682 112.2202 110.9014 111.8666 106.8476 107.5413 107.1826 120.5424 120.0159 119.4416 120.3451 120.754 118.8979 120.1467 119.9105 119.9428 120.3631 119.6141 120.0225 119.5838 120.1491 120.2668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">8 8 8 21 21 21 3 3 21 21 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 2 2 4 4 5 5 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 3 3 12 12 3 3 11 11 7 7 28 28 7 7 29 29 11 11 30 30 12 12 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 5 7 4 5 7 1 6 1 6 9 10 16 9 10 16 9 10 16 6 17 18 6 17 18 6 17 18 11 12 11 12 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">117.5669 -2.6459 -119.3069 -54.3943 -174.607 68.732 -177.598 2.8062 -5.9208 174.4833 -56.6042 67.3472 -174.7861 58.1335 -177.9151 -60.0485 179.505 -56.5436 61.3231 1.4096 -119.3551 123.141 -117.3986 121.8367 4.3328 120.2233 -0.5414 -118.0453 -174.7443 6.962 -51.7174 129.9888 71.7876 -106.5061 -176.892 -56.7265 63.5986 58.5461 178.7117 -60.9633 -59.4305 60.7351 -178.9399 -67.7049 172.8799 53.2759 57.2835 -62.1316 178.2644 175.2103 55.7951 -63.8089 0.08 -120.2236 120.4927 120.85 0.5465 -118.7373 -121.5883 118.1081 -1.1756 178.7561 -1.6748 -59.5302 120.0389 56.7949 -123.636 -179.1203 0.9791 -0.7712 179.3282 179.1013 -0.2586 0.8118 -178.5481 0.2344 -179.8291 -179.8643 0.0721 -0.3196 179.8657 179.0521 -0.7625 0.2685 -179.914 -179.6679 0.1496 -0.2268 179.9559 179.5871 -0.2302</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 7346 LenP2D= 25061.</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= 184 RedAO= T EigKep= 8.72D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 13 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00152 0.00264 0.00359 0.00461 0.00739 0.00861 0.00980 0.01525 0.01941 0.02066 0.02084 0.02108 0.02112 0.02120 0.02121 0.02129 0.02155 0.03291 0.03465 0.04022 0.04956 0.05055 0.05101 0.05165 0.05357 0.05393 0.05430 0.05599 0.05658 0.06380 0.07280 0.08224 0.08649 0.09112 0.10725 0.13429 0.15016 0.15746 0.15981 0.15990 0.16000 0.16000 0.16006 0.16010 0.16032 0.16044 0.16074 0.16094 0.17375 0.18013 0.20407 0.22001 0.22005 0.23044 0.23739 0.24451 0.25520 0.27139 0.27629 0.28549 0.29253 0.29288 0.30518 0.30888 0.31891 0.32891 0.33044 0.33181 0.33420 0.33652 0.34023 0.34070 0.34115 0.34172 0.34232 0.34396 0.34822 0.34910 0.34969 0.35060 0.35325 0.41676 0.41924 0.42905 0.45255 0.45789 0.45949 0.46091 0.48090 0.83020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.28892598D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080891 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000125 0.00000122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">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 R33 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 A54 A55 A56 A57 A58 A59 A60 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.38382 2.79522 2.62362 1.92963 2.98255 2.99577 2.92171 2.92333 2.92760 2.09515 2.92661 2.08346 2.08412 2.90465 2.08349 2.08780 2.68496 2.67931 2.08897 2.08813 2.08906 2.09248 2.08833 2.08627 2.66811 2.07087 2.67180 2.06948 2.67219 2.07118 2.66913 2.07112 2.07036 2.03670 2.13419 2.10404 1.92448 1.76833 1.94741 1.96628 1.94188 1.90915 1.97087 1.95164 1.85981 1.91677 1.87649 1.88384 1.86027 1.89759 1.93210 1.92140 1.97594 1.87574 1.83666 1.98082 1.97450 1.91333 1.88466 1.87154 2.10624 2.11513 2.06018 2.19031 2.22157 1.87119 1.91579 1.96577 1.94035 1.87296 1.87723 1.88840 1.93932 1.92440 1.95528 1.86623 1.89200 1.88349 2.11266 2.09866 2.07185 2.11293 2.08366 2.08650 2.10030 2.08812 2.09477 2.10035 2.08775 2.09508 2.07984 2.10107 2.10226 1.87437 -0.21163 -2.24157 -1.13009 3.06710 1.03716 -3.08516 0.04125 -0.07818 3.04823 -1.05039 1.12195 -3.10667 0.91110 3.08344 -1.14517 3.06237 -1.04848 1.00609 0.29049 -1.78023 2.44628 -1.76544 2.44703 0.39036 2.34835 0.27763 -1.77904 -2.98023 0.22397 -0.82281 2.38140 1.36079 -1.71819 -3.13337 -1.04771 1.07499 0.95854 3.04420 -1.11629 -1.08690 0.99876 3.12146 -1.18185 3.03531 0.93735 1.02037 -1.04565 3.13958 3.06121 0.99519 -1.10277 -0.27950 -2.37150 1.77411 1.77558 -0.31642 -2.45400 -2.40779 1.78339 -0.35418 -3.00116 0.15597 -0.86499 2.29214 1.16855 -1.95750 -3.09281 0.04177 -0.01190 3.12268 3.09599 -0.03005 0.01541 -3.11063 0.00003 3.14129 -3.13466 0.00660 -0.00709 3.13850 3.11893 -0.01867 0.00859 -3.13803 -3.13267 0.00390 -0.00512 3.14151 3.13246 -0.00410</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00001 -0.00009 0.00005 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00009 -0.00005 0.00004 -0.00005 0.00012 0.00003 -0.00008 0.00004 -0.00002 0.00008 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00078 -0.00073 -0.00071 -0.00062 -0.00057 -0.00056 -0.00006 0.00009 -0.00021 -0.00007 -0.00020 -0.00018 -0.00018 -0.00031 -0.00029 -0.00030 -0.00029 -0.00027 -0.00027 0.00106 0.00119 0.00116 0.00111 0.00124 0.00121 0.00107 0.00120 0.00118 0.00025 0.00034 0.00032 0.00040 0.00033 0.00042 -0.00008 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00007 0.00006 0.00007 -0.00105 -0.00112 -0.00116 -0.00118 -0.00125 -0.00129 -0.00110 -0.00117 -0.00121 0.00077 0.00062 0.00081 0.00067 0.00086 0.00071 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00005 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00006 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00010 -0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00006 0.00007 0.00003 -0.00006 -0.00007 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00004 -0.00005 0.00000 0.00002 0.00000 -0.00006 0.00008 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00006 -0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00014 -0.00017 -0.00008 -0.00011 -0.00014 -0.00005 -0.00005 0.00011 -0.00008 0.00009 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 -0.00009 -0.00018 -0.00016 -0.00015 0.00015 0.00009 0.00006 0.00006 0.00000 -0.00003 0.00010 0.00004 0.00001 0.00032 0.00014 0.00043 0.00026 0.00040 0.00023 -0.00038 -0.00038 -0.00042 -0.00047 -0.00047 -0.00051 -0.00035 -0.00035 -0.00039 -0.00055 -0.00053 -0.00052 -0.00047 -0.00045 -0.00043 -0.00061 -0.00059 -0.00057 -0.00009 -0.00006 -0.00018 -0.00005 -0.00001 -0.00013 -0.00001 0.00003 -0.00010 0.00016 -0.00001 0.00013 -0.00004 0.00019 0.00002 -0.00016 -0.00003 0.00001 0.00014 0.00018 -0.00004 0.00001 -0.00021 0.00001 0.00007 -0.00012 -0.00006 -0.00005 -0.00011 0.00017 0.00011 -0.00004 0.00003 -0.00010 -0.00004 0.00006 -0.00001 0.00012 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00010 -0.00014 0.00005 0.00001 0.00001 -0.00004 0.00007 0.00005 0.00004 -0.00004 -0.00009 -0.00004 -0.00008 -0.00003 -0.00001 -0.00001 0.00006 0.00007 -0.00014 0.00004 0.00000 0.00008 -0.00009 0.00010 0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00009 -0.00003 0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00092 -0.00089 -0.00079 -0.00073 -0.00071 -0.00061 -0.00011 0.00020 -0.00029 0.00002 -0.00032 -0.00028 -0.00027 -0.00043 -0.00039 -0.00038 -0.00046 -0.00043 -0.00042 0.00121 0.00128 0.00122 0.00116 0.00124 0.00118 0.00117 0.00125 0.00118 0.00057 0.00048 0.00075 0.00066 0.00074 0.00065 -0.00046 -0.00047 -0.00049 -0.00054 -0.00055 -0.00057 -0.00042 -0.00043 -0.00046 -0.00048 -0.00047 -0.00045 -0.00038 -0.00038 -0.00035 -0.00053 -0.00053 -0.00050 -0.00114 -0.00118 -0.00134 -0.00123 -0.00126 -0.00142 -0.00111 -0.00114 -0.00131 0.00093 0.00061 0.00094 0.00062 0.00105 0.00073 -0.00012 0.00002 -0.00003 0.00010 0.00015 -0.00006 0.00006 -0.00015 0.00001 0.00007 -0.00012 -0.00006 -0.00007 -0.00012 0.00014 0.00009 -0.00002 0.00003 -0.00008 -0.00003 0.00004 0.00000 0.00010 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.38384 2.79526 2.62360 1.92963 2.98255 2.99572 2.92176 2.92332 2.92759 2.09513 2.92663 2.08348 2.08412 2.90467 2.08348 2.08784 2.68494 2.67933 2.08898 2.08811 2.08906 2.09247 2.08833 2.08628 2.66812 2.07086 2.67178 2.06948 2.67217 2.07118 2.66914 2.07112 2.07037 2.03666 2.13423 2.10402 1.92458 1.76818 1.94745 1.96629 1.94190 1.90911 1.97094 1.95169 1.85985 1.91672 1.87640 1.88380 1.86020 1.89757 1.93209 1.92139 1.97599 1.87581 1.83652 1.98086 1.97450 1.91341 1.88457 1.87164 2.10627 2.11511 2.06018 2.19032 2.22159 1.87117 1.91584 1.96568 1.94032 1.87298 1.87724 1.88844 1.93929 1.92439 1.95526 1.86624 1.89205 1.88348 2.11266 2.09868 2.07182 2.11293 2.08363 2.08652 2.10030 2.08811 2.09477 2.10035 2.08775 2.09507 2.07984 2.10107 2.10226 1.87345 -0.21252 -2.24236 -1.13082 3.06639 1.03655 -3.08527 0.04145 -0.07847 3.04825 -1.05071 1.12167 -3.10694 0.91067 3.08305 -1.14556 3.06191 -1.04890 1.00567 0.29170 -1.77895 2.44750 -1.76427 2.44826 0.39153 2.34952 0.27888 -1.77786 -2.97966 0.22446 -0.82206 2.38206 1.36153 -1.71754 -3.13383 -1.04818 1.07450 0.95799 3.04364 -1.11686 -1.08732 0.99833 3.12101 -1.18233 3.03484 0.93691 1.01999 -1.04602 3.13923 3.06068 0.99466 -1.10327 -0.28064 -2.37268 1.77277 1.77435 -0.31768 -2.45542 -2.40890 1.78225 -0.35549 -3.00023 0.15659 -0.86405 2.29276 1.16960 -1.95677 -3.09293 0.04179 -0.01193 3.12278 3.09614 -0.03011 0.01547 -3.11078 0.00004 3.14136 -3.13477 0.00654 -0.00715 3.13838 3.11907 -0.01858 0.00858 -3.13800 -3.13274 0.00387 -0.00507 3.14150 3.13256 -0.00405</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">0.000017 0.000005 0.003928 0.000809</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.129480e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 3 8 21 4 5 7 9 10 16 6 17 18 8 19 20 11 12 22 23 24 25 26 27 13 28 14 29 15 30 15 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2615 1.4792 1.3884 1.0211 1.5783 1.5853 1.5461 1.547 1.5492 1.1087 1.5487 1.1025 1.1029 1.5371 1.1025 1.1048 1.4208 1.4178 1.1054 1.105 1.1055 1.1073 1.1051 1.104 1.4119 1.0959 1.4139 1.0951 1.4141 1.096 1.4124 1.096 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 8 2 2 2 4 4 5 3 3 3 9 9 10 3 3 3 6 6 17 5 5 5 8 8 19 3 3 11 1 1 2 4 4 4 22 22 23 4 4 4 25 25 26 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 21 21 4 5 7 5 7 7 9 10 16 10 16 16 6 17 18 17 18 18 8 19 20 19 20 20 11 12 12 2 6 6 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.6946 122.28 120.5525 110.2646 101.3176 111.5782 112.6596 111.2617 109.3862 112.9226 111.8207 106.5592 109.8226 107.5147 107.9358 106.5858 108.7241 110.7012 110.0884 113.2128 107.4718 105.2329 113.4926 113.1304 109.6256 107.9832 107.2316 120.6784 121.1881 118.0399 125.4954 127.2866 107.2115 109.767 112.6304 111.1738 107.3129 107.5573 108.1971 111.1151 110.2598 112.0291 106.9268 108.4034 107.9159 121.0464 120.2441 118.7083 121.0617 119.3849 119.5475 120.3382 119.6403 120.0215 120.3414 119.6191 120.0391 119.1661 120.3827 120.4506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">8 8 8 21 21 21 3 3 21 21 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 7 7 7 2 2 4 4 5 5 3 3 3 10 10 10 16 16 16 3 3 3 9 9 9 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 3 3 12 12 3 3 11 11 7 7 28 28 7 7 29 29 11 11 30 30 12 12 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 3 3 3 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 5 7 4 5 7 1 6 1 6 9 10 16 9 10 16 9 10 16 6 17 18 6 17 18 6 17 18 11 12 11 12 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">107.3936 -12.1254 -128.4325 -64.7492 175.7318 59.4247 -176.7665 2.3636 -4.4794 174.6507 -60.1831 64.2829 -177.9989 52.2021 176.6681 -65.6137 175.4607 -60.0733 57.6449 16.644 -101.9997 140.1618 -101.1521 140.2042 22.3657 134.5507 15.907 -101.9315 -170.7547 12.8328 -47.1435 136.4439 77.9676 -98.4449 -179.5289 -60.0294 61.5925 54.9201 174.4197 -63.9585 -62.2747 57.2248 178.8466 -67.7153 173.9105 53.7064 58.4631 -59.9111 179.8847 175.3945 57.0203 -63.1839 -16.014 -135.8769 101.6492 101.7333 -18.1297 -140.6036 -137.9562 102.1809 -20.293 -171.9537 8.9366 -49.5602 131.33 66.9531 -112.1567 -177.2048 2.3933 -0.6818 178.9163 177.3873 -1.7215 0.8829 -178.226 0.0016 179.9825 -179.6026 0.3783 -0.4061 179.823 178.7013 -1.0696 0.4924 -179.7956 -179.4885 0.2235 -0.2932 179.995 179.4767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.049995"
                                 y3="1.997724"
                                 z3="-0.919927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.359272"
                                 y3="0.443142"
                                 z3="-0.823797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.560857"
                                 y3="-0.327764"
                                 z3="0.166441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.839428"
                                 y3="-1.861863"
                                 z3="0.010345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.056272"
                                 y3="0.228919"
                                 z3="1.54688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.145276"
                                 y3="1.270426"
                                 z3="1.251614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.936092"
                                 y3="-0.0413"
                                 z3="0.032671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.287413"
                                 y3="1.322966"
                                 z3="-0.259373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.327881"
                                 y3="-2.193294"
                                 z3="0.15009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.301567"
                                 y3="-2.392792"
                                 z3="-1.322225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.838713"
                                 y3="-0.775903"
                                 z3="0.822124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.43275"
                                 y3="0.950214"
                                 z3="-0.822413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.210593"
                                 y3="-0.532423"
                                 z3="0.743426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.809132"
                                 y3="1.192168"
                                 z3="-0.90043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.701151"
                                 y3="0.452113"
                                 z3="-0.121642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.289308"
                                 y3="-2.377898"
                                 z3="0.839109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.220139"
                                 y3="0.686694"
                                 z3="2.105651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.442063"
                                 y3="-0.581705"
                                 z3="2.18706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.882952"
                                 y3="2.271641"
                                 z3="1.64207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.114888"
                                 y3="1.008889"
                                 z3="1.713594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.30561"
                                 y3="0.234073"
                                 z3="-1.809894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.495743"
                                 y3="-3.274839"
                                 z3="0.092896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.739291"
                                 y3="-1.846609"
                                 z3="1.104154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.926739"
                                 y3="-1.732442"
                                 z3="-0.645296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.852756"
                                 y3="-1.993237"
                                 z3="-2.179984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.386083"
                                 y3="-3.48481"
                                 z3="-1.370919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.757368"
                                 y3="-2.142992"
                                 z3="-1.46414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.469162"
                                 y3="-1.543577"
                                 z3="1.501127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.75661"
                                 y3="1.552711"
                                 z3="-1.429569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.900448"
                                 y3="-1.109189"
                                 z3="1.35732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.182647"
                                 y3="1.964834"
                                 z3="-1.571202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.770869"
                                 y3="0.641021"
                                 z3="-0.184062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.298806 0.000000 3.575458 1.487392 0.000000 4.544054 2.505809 1.566980 0.000000 3.631630 2.399544 1.568740 2.603715 0.000000 2.462330 2.368445 2.498439 3.613478 1.535529 0.000000 4.577549 2.497382 1.529971 2.543112 2.517014 3.563885 0.000000 1.213739 1.397895 2.426360 3.508923 2.444422 1.518567 3.512477 0.000000 4.385318 2.972786 2.569600 1.531296 3.071665 3.639238 3.911315 3.540252 0.000000 5.195414 3.067522 2.558847 1.531967 3.959130 4.841805 2.982794 4.345123 2.512660 0.000000 5.884489 3.797662 2.527585 3.001788 3.148949 4.499344 1.406272 4.753925 4.452093 3.434146 0.000000 4.604540 2.837695 2.566229 3.709994 3.511274 4.148059 1.400335 3.780948 4.996974 3.799126 2.418427 0.000000 6.954376 4.928649 3.820816 4.325215 4.408097 5.673963 2.433049 5.888645 5.812507 4.479191 1.395540 2.794779 0.000000 5.914277 4.235859 3.847757 4.844441 4.675310 5.402183 2.429074 5.138369 6.241302 4.765113 2.789661 1.399663 2.416122 0.000000 6.971667 5.108912 4.342339 5.097918 5.046470 6.061038 2.812974 6.053119 6.589480 5.055357 2.422270 2.425866 1.399393 1.396385 0.000000 5.464583 3.445047 2.174689 1.120613 2.807965 4.114006 2.758920 4.346893 2.159770 2.161420 2.663672 4.099081 3.957808 5.037033 4.985556 0.000000 4.345228 3.152556 2.214893 3.356928 1.104944 2.185469 2.482759 3.204965 4.069536 4.608709 2.832932 3.372691 3.887393 4.297500 4.515792 3.316721 0.000000 4.346524 3.181576 2.218989 2.596163 1.102623 2.190880 3.254082 3.213631 2.744292 4.110456 3.558687 4.434890 4.871726 5.545438 5.731626 2.524307 1.763111 0.000000 2.828577 3.114185 3.268382 4.564792 2.205714 1.106210 3.985834 2.163113 4.728595 5.748457 4.879613 4.337479 5.883412 5.444742 6.132175 4.980227 2.343483 2.938193 0.000000 2.813794 3.136975 3.271605 4.039801 2.207724 1.105430 4.509860 2.162396 3.649370 5.357463 5.340259 5.207282 6.582445 6.477710 7.080712 4.496549 2.938893 2.356375 1.765595 0.000000 2.635410 1.009444 2.185456 2.814879 3.366026 3.339446 2.914808 2.133949 3.283091 2.854180 4.223072 2.997765 5.244335 4.321594 5.288231 3.856485 4.088350 4.081636 4.049823 4.035938 0.000000 5.397493 3.994405 3.526251 2.178691 4.057396 4.703710 4.715601 4.615984 1.095987 2.755900 5.056082 5.841397 6.364456 7.005894 7.234479 2.495935 4.992324 3.570537 5.791277 4.621724 4.165272 0.000000 4.355725 3.296120 2.816340 2.192289 2.708574 3.176556 4.232689 3.479886 1.095302 3.482546 4.709997 5.379573 6.103960 6.636077 6.947373 2.520899 3.710357 2.110798 4.240596 2.943868 3.856988 1.766861 0.000000 3.742292 2.687374 2.868699 2.191685 3.485860 3.636780 4.270956 3.145345 1.097112 2.790309 5.077186 5.121832 6.405891 6.443497 6.998244 3.094530 4.554735 3.398632 4.728024 3.621417 2.802058 1.763427 1.763164 0.000000 4.726878 2.834033 2.892182 2.194306 4.343836 4.908968 3.450489 4.091966 2.765007 1.095082 4.211717 3.966162 5.214509 5.019311 5.563684 3.095216 5.094006 4.627178 5.818813 5.412019 2.302814 3.083487 3.790261 2.593200 0.000000 6.112119 4.083534 3.515816 2.178846 4.770166 5.708302 3.946641 5.288223 2.784252 1.096366 4.134892 4.824775 5.111078 5.683738 5.810812 2.473630 5.432819 4.711935 6.667492 6.095402 3.855946 2.576336 3.787780 3.170529 1.759875 0.000000 5.651346 3.402689 2.773367 2.191551 4.240459 5.239474 2.586406 4.768125 3.482389 1.097216 2.874933 3.230461 3.672274 3.956109 4.147617 2.540801 4.658975 4.539425 6.009061 5.918337 3.166364 3.779970 4.348632 3.796275 1.768434 1.765402 0.000000 6.230979 4.165617 2.716720 2.766464 3.085717 4.587486 2.167340 5.042647 4.082275 3.439181 1.089466 3.408689 2.151540 3.879084 3.405574 2.055864 2.862393 3.141804 5.080593 5.251070 4.671430 4.549819 4.237982 4.895584 4.375394 3.931789 3.107854 0.000000 3.866266 2.464764 2.796275 4.034849 3.728031 3.960981 2.170537 3.269284 5.103132 4.086350 3.415188 1.090324 3.884807 2.150076 3.404748 4.657309 3.768528 4.740243 4.113285 5.016345 2.477136 6.016722 5.495130 4.997437 3.965719 5.165831 3.695865 4.322466 0.000000 7.946535 5.901835 4.683168 4.984705 5.137659 6.498040 3.417966 6.842419 6.436208 5.146312 2.155984 3.883543 1.088772 3.403623 2.159794 4.408199 4.556801 5.432231 6.705133 7.336765 6.240083 6.870231 6.685358 7.142086 5.990577 5.609029 4.348372 2.473969 4.973548 0.000000 6.266663 4.848009 4.721147 5.772520 5.541143 6.069370 3.412329 5.661665 7.114689 5.584858 3.878893 2.156914 3.405081 1.089248 2.158332 6.059983 5.170285 6.480535 6.006625 7.166775 4.816322 7.903639 7.533524 7.200816 5.685193 6.517251 4.771548 4.968318 2.464865 4.305937 0.000000 7.971703 6.166607 5.430350 6.146353 6.092747 7.091571 3.901032 7.091549 7.650964 6.019057 3.408463 3.412643 2.161404 2.159944 1.088062 5.980480 5.491360 6.761494 7.089923 8.119211 6.303375 8.259196 8.015629 8.068410 6.522896 6.710087 5.049507 4.302743 4.300784 2.489322 2.489797 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9345902 0.4601037 0.3847306</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91279 -9.90720 -9.90590 -9.90538 -9.90476 -9.90470 -9.90467 -9.90261 -9.88420 -9.88355 -0.96426 -0.85811 -0.78694 -0.73718 -0.71413 -0.69193 -0.68179 -0.63221 -0.62265 -0.56371 -0.55683 -0.53908 -0.53593 -0.51110 -0.47838 -0.43880 -0.42853 -0.40989 -0.40675 -0.39936 -0.39599 -0.38249 -0.37945 -0.37596 -0.36046 -0.35218 -0.34171 -0.33889 -0.33431 -0.32894 -0.31248 -0.31104 -0.30656 -0.29363 -0.28956 -0.27892 -0.23266 -0.22359 -0.21156 -0.19850</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04219 -0.03665 -0.00725 0.05363 0.07348 0.07938 0.09040 0.09988 0.10418 0.11008 0.11283 0.12243 0.13079 0.13421 0.13868 0.14246 0.14479 0.15705 0.16296 0.16546 0.17230 0.18460 0.19210 0.19601 0.20462 0.20701 0.21583 0.22261 0.22915 0.23125 0.25063 0.25369 0.25960 0.26901 0.27409 0.27821 0.29609 0.30582 0.31753 0.32259 0.32937 0.33673 0.34577 0.35030 0.35445 0.36249 0.37069 0.37788 0.38448 0.39902 0.40581 0.40984 0.41657 0.42518 0.43279 0.43555 0.43677 0.45596 0.46623 0.47341 0.48825 0.50201 0.50509 0.51149 0.54043 0.54104 0.57831 0.58704 0.59726 0.61781 0.62914 0.64510 0.64712 0.65978 0.68927 0.72409 0.72999 0.74409 0.79839 0.81251 0.83960 0.85237 0.87163 0.89318 0.91168 0.92736 0.94172 0.95099 0.96688 0.97841 0.98378 1.02332 1.04182 1.05800 1.06608 1.08250 1.10200 1.13567 1.14298 1.15158 1.16292 1.18320 1.19324 1.21053 1.22333 1.27356 1.28374 1.32763 1.35956 1.39906 1.44249 1.51016 1.54055 1.67566 22.32299 22.44262 22.51841 22.55795 22.57867 22.58734 22.64871 22.65711 22.67769 22.68096 22.69781 22.73203 22.79964 31.52978 41.56360</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="184">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.72586 -14.01259 -9.99239 -9.95592 -9.91412 -9.91279 -9.90720 -9.90590 -9.90538 -9.90476 -9.90470 -9.90467 -9.90261 -9.88420 -9.88355 -0.96426 -0.85811 -0.78694 -0.73718 -0.71413 -0.69193 -0.68179 -0.63221 -0.62265 -0.56371 -0.55683 -0.53908 -0.53593 -0.51110 -0.47838 -0.43880 -0.42853 -0.40989 -0.40675 -0.39936 -0.39599 -0.38249 -0.37945 -0.37596 -0.36046 -0.35218 -0.34171 -0.33889 -0.33431 -0.32894 -0.31248 -0.31104 -0.30656 -0.29363 -0.28956 -0.27892 -0.23266 -0.22359 -0.21156 -0.19850 -0.04219 -0.03665 -0.00725 0.05363 0.07348 0.07938 0.09040 0.09988 0.10418 0.11008 0.11283 0.12243 0.13079 0.13421 0.13868 0.14246 0.14479 0.15705 0.16296 0.16546 0.17230 0.18460 0.19210 0.19601 0.20462 0.20701 0.21583 0.22261 0.22915 0.23125 0.25063 0.25369 0.25960 0.26901 0.27409 0.27821 0.29609 0.30582 0.31753 0.32259 0.32937 0.33673 0.34577 0.35030 0.35445 0.36249 0.37069 0.37788 0.38448 0.39902 0.40581 0.40984 0.41657 0.42518 0.43279 0.43555 0.43677 0.45596 0.46623 0.47341 0.48825 0.50201 0.50509 0.51149 0.54043 0.54104 0.57831 0.58704 0.59726 0.61781 0.62914 0.64510 0.64712 0.65978 0.68927 0.72409 0.72999 0.74409 0.79839 0.81251 0.83960 0.85237 0.87163 0.89318 0.91168 0.92736 0.94172 0.95099 0.96688 0.97841 0.98378 1.02332 1.04182 1.05800 1.06608 1.08250 1.10200 1.13567 1.14298 1.15158 1.16292 1.18320 1.19324 1.21053 1.22333 1.27356 1.28374 1.32763 1.35956 1.39906 1.44249 1.51016 1.54055 1.67566 22.32299 22.44262 22.51841 22.55795 22.57867 22.58734 22.64871 22.65711 22.67769 22.68096 22.69781 22.73203 22.79964 31.52978 41.56360</array>
                     <matrix cols="184"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.2352 -5.9345 1.1266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7883 -0.9309 5.7192 10.2352 -5.9345 1.1266</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.7346 8.4749 3.3543 25.5149 -21.0083 25.9638 0.6634 7.6591 10.9098 -24.8882</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2552.7507 -1138.7428 -557.6673 129.0915 -47.7655 58.9996 17.5943 16.7082 -2.7820 -692.9510 -526.8137 -280.2255 12.8950 -30.7763 10.3394</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="-3.106261"
                                 y3="1.950857"
                                 z3="-1.05094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.274173"
                                 y3="0.485382"
                                 z3="-0.830758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.512637"
                                 y3="-0.299206"
                                 z3="0.165448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.864471"
                                 y3="-1.832537"
                                 z3="0.038458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.02988"
                                 y3="0.335715"
                                 z3="1.522832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.327498"
                                 y3="1.109627"
                                 z3="1.182668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.009283"
                                 y3="-0.060461"
                                 z3="0.034342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.316109"
                                 y3="1.264756"
                                 z3="-0.346517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.364344"
                                 y3="-2.128181"
                                 z3="0.275232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.423999"
                                 y3="-2.41312"
                                 z3="-1.32865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.933541"
                                 y3="-0.859312"
                                 z3="0.759812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.520574"
                                 y3="1.00441"
                                 z3="-0.749797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.321666"
                                 y3="-0.610535"
                                 z3="0.691356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.910281"
                                 y3="1.253792"
                                 z3="-0.824011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.819521"
                                 y3="0.445691"
                                 z3="-0.106206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.29219"
                                 y3="-2.354787"
                                 z3="0.831541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.263172"
                                 y3="1.03068"
                                 z3="1.903267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.177345"
                                 y3="-0.445393"
                                 z3="2.28732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.382816"
                                 y3="2.104149"
                                 z3="1.655367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.245369"
                                 y3="0.562416"
                                 z3="1.463178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.132327"
                                 y3="0.374896"
                                 z3="-1.83592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.550553"
                                 y3="-3.213876"
                                 z3="0.182598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.704777"
                                 y3="-1.820753"
                                 z3="1.280516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.995393"
                                 y3="-1.616443"
                                 z3="-0.474434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.023549"
                                 y3="-1.985386"
                                 z3="-2.155498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.582102"
                                 y3="-3.506661"
                                 z3="-1.348828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.643102"
                                 y3="-2.220371"
                                 z3="-1.535942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.576467"
                                 y3="-1.680616"
                                 z3="1.391364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.825786"
                                 y3="1.652243"
                                 z3="-1.294663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.014072"
                                 y3="-1.241037"
                                 z3="1.260831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.279918"
                                 y3="2.081673"
                                 z3="-1.439777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.896758"
                                 y3="0.637285"
                                 z3="-0.162486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.356405 0.000000 3.642701 1.479169 0.000000 4.530616 2.509211 1.578295 0.000000 3.680264 2.370963 1.585294 2.632877 0.000000 2.510606 2.356493 2.512621 3.479366 1.548697 0.000000 4.707541 2.502102 1.546101 2.578996 2.555532 3.717776 0.000000 1.261462 1.388361 2.441434 3.442192 2.451932 1.537075 3.599929 0.000000 4.352899 3.040131 2.604999 1.546961 3.067260 3.362766 3.964197 3.449771 0.000000 5.129907 3.061372 2.590138 1.549218 4.006760 4.726496 3.073605 4.251051 2.533488 0.000000 6.047766 3.824597 2.578910 3.048998 3.285141 4.712958 1.420818 4.878028 4.507401 3.511978 0.000000 4.732235 2.843687 2.582835 3.789202 3.480921 4.307336 1.417831 3.866595 5.094743 3.974412 2.433706 0.000000 7.135444 4.963828 3.882703 4.409456 4.530197 5.925655 2.466042 6.031451 5.899756 4.621660 1.411902 2.815831 0.000000 6.061037 4.254427 3.886798 4.951568 4.677115 5.610870 2.465324 5.248169 6.361426 4.981799 2.815622 1.413854 2.437476 0.000000 7.150140 5.145120 4.404119 5.210665 5.116888 6.315682 2.858913 6.194722 6.708987 5.260668 2.451518 2.451843 1.414065 1.412441 0.000000 5.477345 3.434252 2.172025 1.108707 2.874173 4.033352 2.755592 4.311052 2.157465 2.164994 2.682437 4.131701 4.015223 5.100834 5.062431 0.000000 4.202049 2.965529 2.202463 3.469449 1.102519 2.187907 2.510500 3.054647 4.128417 4.725559 3.115302 3.197059 4.124727 4.190302 4.587873 3.551172 0.000000 4.539461 3.255476 2.228351 2.660721 1.102867 2.227374 3.163135 3.340433 2.879105 4.185058 3.490303 4.313325 4.776553 5.410757 5.611743 2.559019 1.778201 0.000000 2.805524 3.167067 3.390212 4.518546 2.230551 1.102533 4.338155 2.171766 4.451711 5.757346 5.311784 4.714943 6.390612 5.906546 6.657522 4.993147 2.388866 2.890101 0.000000 2.875397 3.025507 3.145524 3.665283 2.227857 1.104814 4.531182 2.152162 3.070298 4.960669 5.416377 5.273218 6.715465 6.603125 7.238043 4.198846 3.050647 2.443689 1.777041 0.000000 2.645044 1.021116 2.200887 2.908230 3.360542 3.328683 2.876441 2.100360 3.498603 2.920973 4.202457 2.934934 5.215003 4.259002 5.245734 3.907986 3.894483 4.204284 4.091835 3.922264 0.000000 5.338997 4.042344 3.556500 2.184433 4.087574 4.443261 4.757986 4.515868 1.105435 2.728976 5.097474 5.936107 6.443537 7.126992 7.352121 2.501872 5.119479 3.738991 5.520740 4.047596 4.354889 0.000000 4.452181 3.438367 2.892051 2.220265 2.741231 2.956186 4.294860 3.509796 1.104991 3.515764 4.765448 5.473328 6.174929 6.738749 7.044589 2.511444 3.805249 2.288737 3.955885 2.450530 4.123791 1.780450 0.000000 3.615284 2.739933 2.882471 2.202404 3.415148 3.259375 4.326357 2.962954 1.105485 2.824260 5.137217 5.228638 6.502011 6.575518 7.129589 3.091607 4.486173 3.507698 4.330601 2.926475 3.047965 1.783638 1.790545 0.000000 4.588218 2.814683 2.913936 2.205020 4.349444 4.735265 3.554313 3.937836 2.779671 1.107291 4.302494 4.169825 5.373610 5.266891 5.793536 3.097378 5.113550 4.704664 5.752790 4.952029 2.384302 3.050839 3.828816 2.617301 0.000000 6.020350 4.084576 3.547622 2.192484 4.817757 5.546619 4.040045 5.174730 2.777438 1.105096 4.217023 5.012968 5.271556 5.927401 6.044790 2.482916 5.591538 4.790329 6.614298 5.617629 3.950506 2.511133 3.776439 3.187705 1.777602 0.000000 5.629573 3.390328 2.814486 2.214029 4.323024 5.225340 2.695383 4.724169 3.511920 1.104005 2.964490 3.433249 3.837595 4.209127 4.386533 2.549081 4.818591 4.591503 6.167827 5.644362 3.158726 3.760300 4.393225 3.837990 1.793542 1.786247 0.000000 6.409398 4.213730 2.788462 2.794926 3.297866 4.803119 2.188174 5.181467 4.120202 3.454983 1.095855 3.434685 2.163516 3.911226 3.434412 2.063925 3.316239 3.148332 5.483617 5.318501 4.688076 4.565556 4.284972 4.938343 4.408310 3.937324 3.119555 0.000000 3.950894 2.446753 2.780549 4.096080 3.621466 4.046578 2.175611 3.304638 5.189712 4.253269 3.428688 1.095124 3.910735 2.173797 3.439571 4.671927 3.434956 4.609035 4.382010 5.036637 2.399746 6.104185 5.581946 5.094948 4.170542 5.347839 3.884422 4.345827 0.000000 8.138281 5.943130 4.751632 5.064015 5.291147 6.763670 3.453519 6.995267 6.514800 5.270263 2.173785 3.911802 1.096021 3.433525 2.179838 4.468626 4.885513 5.351405 7.229529 7.482838 6.219850 6.938947 6.743841 7.230814 6.132127 5.750495 4.488260 2.480360 5.006674 0.000000 6.399342 4.864030 4.756974 5.889157 5.513599 6.266195 3.452180 5.760042 7.247194 5.825334 3.911562 2.175283 3.433869 1.095987 2.178537 6.131967 4.983374 6.335969 6.453446 7.301689 4.747412 8.041724 7.644966 7.347617 5.964315 6.793596 5.046745 5.007187 2.495642 4.344269 0.000000 8.158624 6.208869 5.499647 6.271535 6.168977 7.363587 3.954498 7.242448 7.782224 6.243026 3.445445 3.446496 2.183350 2.182611 1.095589 6.071719 5.571981 6.638408 7.645160 8.303170 6.262516 8.391243 8.118346 8.213565 6.774993 6.971198 5.305296 4.337216 4.345662 2.516557 2.516328 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9522274 0.4395862 0.3695881</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= 181 181 182 182 182 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7750 NPrTT= 39147 LenC2= 7326 LenP2D= 24955.</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= 184 RedAO= T EigKep= 9.43D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 182 182 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.381255860937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.409091278646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027835417709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.605660632311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196569353666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.907559648405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.698100983907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.650089465395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.742529816990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.719615740747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069526275352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721118275741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001502534994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721182624951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064349210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721197045290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014420339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721199015579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001970289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191070404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007945175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191415410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191272871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191475161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191482218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191482634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191482692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.721191482689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-634.721191483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.320384599774e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.501645866471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.222237721429e+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=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.03718014e+00 -1.13025553e+00 6.75332623e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047879618 0.042180015 -0.032967425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006590361 -0.005804134 0.030602252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000394061 0.001811624 -0.005815791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648014 -0.003014221 0.006018361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001717516 0.000413962 0.009571489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002302608 0.003188803 0.010913530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008858424 -0.003667453 -0.000350654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038715089 -0.034461842 0.012010273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003286186 -0.000259184 0.000976578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006133511 -0.003602046 -0.001348912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538001 -0.003762426 0.003414773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708943 0.005561667 -0.005540704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866076 -0.005253389 0.006176100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003501197 0.007079304 -0.005781740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010905198 0.001900937 -0.000845953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003740950 0.003145590 -0.005115022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234856 -0.001330717 -0.002872871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281130 -0.001570528 -0.001122985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940166 -0.000005420 -0.002898860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849875 0.000626402 -0.003151717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361058 0.001846730 -0.009553626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269902 -0.006216772 0.000242646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003103723 0.000900120 0.005878033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001465822 0.002903386 -0.004624266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005298553 0.003144734 -0.005493135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623264 -0.005747505 -0.000030106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004429423 0.000784247 -0.000389497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000734694 -0.002640728 0.003039482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003869864 0.000266898 -0.000661319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155742 -0.002635805 0.002836279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785358 0.003283739 -0.002762281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005192149 0.000934011 -0.000352930</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047879618</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010423272</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729736883380</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729787158275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050274895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729705879805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081278470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729705995921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706276821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706353815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706386304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706389239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706389495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706389517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729706389527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-634.729706390</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.314085242568e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480633921527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212064331116e+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=148136820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122390 IEndB=      122390 NGot=   402653184 MDV=   257682085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682085 LenY=   257647788</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.726538 -14.021063 -9.994765 -9.963450 -9.922454 -9.915881 -9.913419 -9.912433 -9.911660 -9.911585 -9.909643 -9.909080 -9.906292 -9.889040 -9.889001 -0.939682 -0.860229 -0.782356 -0.734722 -0.709666 -0.691567 -0.679821 -0.633708 -0.620208 -0.563112 -0.557540 -0.539570 -0.533877 -0.515014 -0.476729 -0.441015 -0.430371 -0.410588 -0.404941 -0.397914 -0.390317 -0.380540 -0.378937 -0.371914 -0.358221 -0.349850 -0.341228 -0.337615 -0.332245 -0.328027 -0.316960 -0.313919 -0.307732 -0.295166 -0.288783 -0.279773 -0.232798 -0.226913 -0.213213 -0.195256 -0.046485 -0.043662 -0.015142 0.052759 0.072957 0.075250 0.083031 0.097332 0.102053 0.108397 0.116537 0.122274 0.125047 0.130017 0.133103 0.137102 0.141181 0.151997 0.155354 0.159925 0.166118 0.183738 0.187787 0.189999 0.193060 0.202031 0.208376 0.218625 0.221600 0.224180 0.244127 0.250668 0.258072 0.263812 0.270508 0.275420 0.295504 0.299126 0.312321 0.318799 0.323389 0.331572 0.336421 0.343664 0.349807 0.353935 0.364668 0.380480 0.383281 0.386152 0.399678 0.403409 0.410283 0.415179 0.424559 0.427785 0.435138 0.448604 0.456378 0.469129 0.481251 0.487941 0.496719 0.511952 0.515477 0.539537 0.558618 0.576824 0.589298 0.606781 0.616899 0.630299 0.645592 0.651199 0.691495 0.713464 0.722115 0.739950 0.777598 0.814675 0.837024 0.838796 0.870054 0.897074 0.902736 0.930498 0.939457 0.951408 0.954707 0.973924 0.983272 1.006673 1.033836 1.045453 1.060724 1.083946 1.096726 1.121107 1.132099 1.143848 1.150382 1.190325 1.197181 1.200409 1.227404 1.260401 1.278291 1.320570 1.347528 1.412564 1.419621 1.509570 1.534654 1.684592 22.317571 22.437819 22.511533 22.551157 22.573550 22.583820 22.636045 22.648292 22.662209 22.677198 22.682356 22.719579 22.776497 31.523342 41.563102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.117690 22.044433 15.957955 15.959772 15.954471 15.958971 15.955617 15.955626 15.954504 15.956166 15.956824 15.954500 15.956017 15.956302 15.956765 2.442558 1.965368 1.517854 1.501449 1.436117 1.547604 1.607517 1.635010 1.355002 1.450366 1.408201 1.469119 1.451468 1.446670 1.022753 1.052000 1.394773 1.001854 1.305925 1.547421 1.224845 1.228759 1.206873 1.189549 1.466144 1.165914 1.212821 1.177663 1.786853 1.275091 1.240005 1.243432 1.306827 1.276937 1.384424 1.454600 1.131422 1.283847 1.959601 2.334014 1.369366 1.430532 2.098592 1.294555 1.159574 1.125381 1.510553 1.349505 1.239518 1.264065 1.084296 1.197955 1.181595 1.281835 1.191924 1.083914 1.235514 1.211653 1.485792 1.203382 1.154004 1.097940 1.295177 1.630175 1.291057 1.296614 1.068112 1.491935 1.362710 1.191843 1.349010 1.336535 1.359022 1.338541 1.787561 1.377754 1.408043 1.469881 1.476785 1.378390 1.690433 1.686395 1.679547 1.390190 2.278137 2.013815 1.761793 1.968609 1.841759 1.809623 2.095442 1.923582 1.898780 2.085895 2.305525 2.022742 2.008157 2.344794 1.956743 1.797505 2.209339 2.110046 2.094074 2.913850 1.634652 1.759996 2.176037 2.293131 2.154260 2.028595 2.875182 2.120200 2.040127 2.110619 2.308798 2.666300 2.250792 2.280902 2.579107 2.674787 2.752224 2.777094 2.591095 2.894309 2.905237 2.956498 2.966047 3.005007 3.024827 2.898106 2.869706 3.039044 3.036407 2.861703 2.684418 2.803574 2.635209 2.622559 2.652561 2.639605 2.673334 2.683378 2.686829 2.671710 2.694570 3.061662 2.974931 2.722569 2.752670 2.869920 3.057301 3.129066 3.762261 5.111169 57.409950 57.405921 57.414593 57.406650 57.408187 57.402974 57.393001 57.398757 57.384174 57.385598 57.395253 57.398015 57.381890 80.074324 105.844985</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.314085242568D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2842.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 21:25:29 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">
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13251 0.85920 0.97397 0.84725 1.09359 1.06017 1.22638 0.33725 0.33827 0.37626 1.15918 0.83106 0.82133 0.74419 1.05157 1.08005 0.97600 0.25945 0.33252 0.19261 1.17444 0.81379 0.72792 0.58555 0.85637 0.86278 0.81259 -0.05887 -0.02530 -0.04587 1.17437 0.81408 0.72470 0.57393 0.87284 0.84447 0.88157 0.03860 0.08134 0.08414 1.17429 0.81417 0.72256 0.66685 0.88175 0.90662 0.87252 0.14061 0.19929 0.15122 1.17424 0.81422 0.72623 0.64148 0.89420 0.92450 0.86766 0.14316 0.20523 0.13101 1.17442 0.81384 0.75282 0.44225 0.89375 0.85968 0.82193 -0.15901 -0.06861 0.05057 1.17461 0.81411 0.79323 0.24439 0.79196 0.76975 0.90314 0.11722 0.13782 0.14958 1.17424 0.81428 0.72169 0.71180 0.86814 0.91949 0.92120 0.13980 0.21788 0.23608 1.17424 0.81430 0.72247 0.70684 0.92527 0.91107 0.87160 0.22726 0.22960 0.14792 1.17436 0.81403 0.74965 0.54837 0.91910 0.86968 0.83119 0.03746 0.21422 0.22216 1.17438 0.81402 0.74907 0.56884 0.92771 0.86244 0.82588 0.09562 0.17435 0.23218 1.17442 0.81412 0.75430 0.53503 0.92373 0.85865 0.82157 0.06267 0.12378 0.17986 1.17442 0.81412 0.75555 0.52750 0.91564 0.86603 0.82052 -0.00928 0.16959 0.18861 1.17442 0.81416 0.75481 0.53973 0.93758 0.85085 0.81512 0.13466 0.08325 0.14156 0.51883 0.28356 0.51437 0.23442 0.51520 0.25528 0.50948 0.23678 0.50961 0.24044 0.49164 0.19464 0.51019 0.27266 0.51385 0.26725 0.50943 0.26052 0.51037 0.28685 0.51077 0.26872 0.51038 0.24551 0.51771 0.25990 0.51463 0.22790 0.51614 0.25869 0.51588 0.25679 0.51566 0.25362</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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.244850 -0.447950 0.296582 -0.090039 -0.529884 -0.521938 0.418368 0.104198 -0.724594 -0.730563 -0.380226 -0.424478 -0.248127 -0.222705 -0.246127 0.197612 0.251215 0.229514 0.253731 0.249953 0.313717 0.217153 0.218905 0.230053 0.202785 0.220516 0.244105 0.222384 0.257468 0.225170 0.227337 0.230716</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17844668e+00 -1.16463880e+00 7.30692374e-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">2.9953 -2.9602 1.8572</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.5867 -92.8093 -88.3587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6921 -6.9007 0.9683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6685 0.1089 4.5595 10.6921 -6.9007 0.9683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">88.4032 9.7342 5.9025 25.2640 -22.3361 30.1622 1.1016 6.6674 12.3808 -26.7399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2703.4599 -1121.7262 -548.1034 130.9741 -66.1074 53.7750 29.7659 4.6492 11.9764 -708.7888 -568.1500 -278.1701 20.2485 -36.2911 10.8938</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">-634.7297064</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.107E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.562E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4708814,0.0809788,3.3899026,7.9493213,-5.1304864,0.7198965</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1784467 -1.1646388 0.7306924</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="-3.10626092"
                        y3="1.95085708"
                        z3="-1.05094013">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005120 0.000005702 -0.000002721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013349 0.000015041 0.000004041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009576 -0.000014819 -0.000012305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009200 0.000015115 0.000006340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019110 0.000020883 0.000004024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000010930 -0.000000500 -0.000002326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020577 -0.000001931 0.000009073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007130 -0.000050123 0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001744 -0.000010507 0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001641 -0.000010158 -0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012404 0.000010385 -0.000000730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001456 0.000016712 0.000002238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007981 0.000016258 -0.000007047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011131 0.000006517 -0.000004373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005202 0.000003749 0.000002004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002348 -0.000004284 -0.000000592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000286 -0.000000091 -0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003162 -0.000009531 -0.000003463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002405 -0.000001062 0.000001832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014294 -0.000020231 -0.000004126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003085 0.000000610 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004935 -0.000009205 0.000004241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013057 -0.000003742 -0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007848 -0.000004648 0.000005275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001689 -0.000006038 0.000005391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009938 -0.000001345 0.000004194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005194 0.000001321 0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006197 0.000006452 -0.000003086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005747 -0.000003292 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003404 0.000011575 -0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006159 0.000006671 -0.000004662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003058 0.000014513 -0.000002773</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.27417262"
                        y3="0.48538188"
                        z3="-0.83075808"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5126371"
                        y3="-0.2992061"
                        z3="0.16544752"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86447064"
                        y3="-1.83253689"
                        z3="0.03845827"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.02987984"
                        y3="0.33571452"
                        z3="1.5228318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.32749769"
                        y3="1.10962663"
                        z3="1.18266752"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00928294"
                        y3="-0.06046114"
                        z3="0.034342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31610937"
                        y3="1.26475611"
                        z3="-0.34651712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3643442"
                        y3="-2.12818126"
                        z3="0.27523157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.42399949"
                        y3="-2.41311963"
                        z3="-1.32864987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.93354086"
                        y3="-0.8593123"
                        z3="0.75981215"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.52057398"
                        y3="1.00441048"
                        z3="-0.74979705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32166552"
                        y3="-0.61053474"
                        z3="0.69135617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.91028068"
                        y3="1.2537917"
                        z3="-0.82401125"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8195209"
                        y3="0.44569096"
                        z3="-0.10620642"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.29218966"
                        y3="-2.35478727"
                        z3="0.83154102"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.26317213"
                        y3="1.0306796"
                        z3="1.90326674"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.17734461"
                        y3="-0.44539276"
                        z3="2.28731955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.38281558"
                        y3="2.10414867"
                        z3="1.65536662"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.24536939"
                        y3="0.56241562"
                        z3="1.46317766"/>
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                        id="a21"
                        x3="-1.13232744"
                        y3="0.37489649"
                        z3="-1.8359199"/>
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                        id="a22"
                        x3="-2.55055304"
                        y3="-3.21387554"
                        z3="0.18259751"/>
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                        x3="-2.70477742"
                        y3="-1.82075263"
                        z3="1.28051645"/>
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                        x3="-2.99539296"
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                        x3="-1.02354881"
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                        z3="-2.15549832"/>
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                        y3="-3.50666098"
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                        x3="0.64310174"
                        y3="-2.22037095"
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                        x3="0.82578577"
                        y3="1.65224349"
                        z3="-1.29466252"/>
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                        x3="4.0140718"
                        y3="-1.24103679"
                        z3="1.26083135"/>
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                        id="a31"
                        x3="3.2799175"
                        y3="2.08167346"
                        z3="-1.4397772"/>
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                        id="a32"
                        x3="4.89675826"
                        y3="0.63728478"
                        z3="-0.16248623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000201510</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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17NO)]</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="-3.10626"
                        y3="1.95086"
                        z3="-1.05094"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.27417"
                        y3="0.48538"
                        z3="-0.83076"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.51264"
                        y3="-0.29921"
                        z3="0.16545"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.86447"
                        y3="-1.83254"
                        z3="0.03846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.02988"
                        y3="0.33572"
                        z3="1.52283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.3275"
                        y3="1.10963"
                        z3="1.18267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00928"
                        y3="-0.06046"
                        z3="0.03434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31611"
                        y3="1.26476"
                        z3="-0.34652"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36434"
                        y3="-2.12818"
                        z3="0.27523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4240"
                        y3="-2.41312"
                        z3="-1.32865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.93354"
                        y3="-0.85931"
                        z3="0.75981"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.52057"
                        y3="1.00441"
                        z3="-0.7498"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32167"
                        y3="-0.61054"
                        z3="0.69136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.91028"
                        y3="1.25379"
                        z3="-0.82401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.81952"
                        y3="0.44569"
                        z3="-0.10621"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.29219"
                        y3="-2.35479"
                        z3="0.83154"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.26317"
                        y3="1.03068"
                        z3="1.90327"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.17735"
                        y3="-0.44539"
                        z3="2.28732"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.38282"
                        y3="2.10415"
                        z3="1.65537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.24537"
                        y3="0.56242"
                        z3="1.46318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.13233"
                        y3="0.3749"
                        z3="-1.83592"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.55055"
                        y3="-3.21388"
                        z3="0.1826"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.70478"
                        y3="-1.82075"
                        z3="1.28052"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.99539"
                        y3="-1.61644"
                        z3="-0.47443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.02355"
                        y3="-1.98539"
                        z3="-2.1555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5821"
                        y3="-3.50666"
                        z3="-1.34883"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6431"
                        y3="-2.22037"
                        z3="-1.53594"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57647"
                        y3="-1.68062"
                        z3="1.39136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.82579"
                        y3="1.65224"
                        z3="-1.29466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.01407"
                        y3="-1.24104"
                        z3="1.26083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.27992"
                        y3="2.08167"
                        z3="-1.43978"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.89676"
                        y3="0.63729"
                        z3="-0.16249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</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/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28513.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=000201510-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000201510</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000424 0.000088 0.094445 0.030604</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.290168e-05</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">1002.4313284213</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.106261"
                                 y3="1.950857"
                                 z3="-1.05094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.274173"
                                 y3="0.485382"
                                 z3="-0.830758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.512637"
                                 y3="-0.299206"
                                 z3="0.165448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.864471"
                                 y3="-1.832537"
                                 z3="0.038458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.02988"
                                 y3="0.335715"
                                 z3="1.522832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.327498"
                                 y3="1.109627"
                                 z3="1.182668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.009283"
                                 y3="-0.060461"
                                 z3="0.034342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.316109"
                                 y3="1.264756"
                                 z3="-0.346517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.364344"
                                 y3="-2.128181"
                                 z3="0.275232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.423999"
                                 y3="-2.41312"
                                 z3="-1.32865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.933541"
                                 y3="-0.859312"
                                 z3="0.759812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.520574"
                                 y3="1.00441"
                                 z3="-0.749797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.321666"
                                 y3="-0.610535"
                                 z3="0.691356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.910281"
                                 y3="1.253792"
                                 z3="-0.824011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.819521"
                                 y3="0.445691"
                                 z3="-0.106206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.29219"
                                 y3="-2.354787"
                                 z3="0.831541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.263172"
                                 y3="1.03068"
                                 z3="1.903267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.177345"
                                 y3="-0.445393"
                                 z3="2.28732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.382816"
                                 y3="2.104149"
                                 z3="1.655367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.245369"
                                 y3="0.562416"
                                 z3="1.463178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.132327"
                                 y3="0.374896"
                                 z3="-1.83592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.550553"
                                 y3="-3.213876"
                                 z3="0.182598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.704777"
                                 y3="-1.820753"
                                 z3="1.280516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.995393"
                                 y3="-1.616443"
                                 z3="-0.474434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.023549"
                                 y3="-1.985386"
                                 z3="-2.155498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.582102"
                                 y3="-3.506661"
                                 z3="-1.348828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.643102"
                                 y3="-2.220371"
                                 z3="-1.535942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.576467"
                                 y3="-1.680616"
                                 z3="1.391364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.825786"
                                 y3="1.652243"
                                 z3="-1.294663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.014072"
                                 y3="-1.241037"
                                 z3="1.260831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.279918"
                                 y3="2.081673"
                                 z3="-1.439777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.896758"
                                 y3="0.637285"
                                 z3="-0.162486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.356405 0.000000 3.642701 1.479169 0.000000 4.530616 2.509211 1.578296 0.000000 3.680264 2.370963 1.585294 2.632877 0.000000 2.510606 2.356493 2.512622 3.479367 1.548697 0.000000 4.707541 2.502102 1.546101 2.578997 2.555532 3.717777 0.000000 1.261462 1.388360 2.441433 3.442192 2.451931 1.537076 3.599929 0.000000 4.352898 3.040131 2.604999 1.546960 3.067260 3.362766 3.964196 3.449771 0.000000 5.129907 3.061373 2.590139 1.549218 4.006761 4.726497 3.073605 4.251051 2.533489 0.000000 6.047766 3.824597 2.578909 3.048998 3.285141 4.712959 1.420818 4.878028 4.507401 3.511978 0.000000 4.732235 2.843687 2.582835 3.789202 3.480921 4.307337 1.417830 3.866594 5.094742 3.974411 2.433705 0.000000 7.135445 4.963829 3.882703 4.409457 4.530198 5.925656 2.466042 6.031451 5.899756 4.621660 1.411902 2.815831 0.000000 6.061037 4.254428 3.886798 4.951569 4.677115 5.610871 2.465324 5.248169 6.361426 4.981800 2.815622 1.413855 2.437476 0.000000 7.150140 5.145121 4.404119 5.210665 5.116889 6.315683 2.858913 6.194721 6.708986 5.260668 2.451518 2.451843 1.414064 1.412441 0.000000 5.477344 3.434252 2.172024 1.108707 2.874173 4.033353 2.755592 4.311051 2.157464 2.164995 2.682437 4.131700 4.015224 5.100835 5.062432 0.000000 4.202049 2.965530 2.202463 3.469450 1.102519 2.187907 2.510500 3.054647 4.128417 4.725559 3.115302 3.197059 4.124728 4.190302 4.587873 3.551172 0.000000 4.539462 3.255477 2.228351 2.660722 1.102868 2.227374 3.163135 3.340433 2.879104 4.185059 3.490304 4.313325 4.776555 5.410757 5.611744 2.559019 1.778201 0.000000 2.805525 3.167067 3.390213 4.518547 2.230552 1.102533 4.338156 2.171767 4.451711 5.757347 5.311785 4.714944 6.390614 5.906547 6.657523 4.993147 2.388866 2.890102 0.000000 2.875397 3.025507 3.145524 3.665283 2.227856 1.104814 4.531182 2.152162 3.070299 4.960670 5.416377 5.273218 6.715465 6.603125 7.238043 4.198846 3.050647 2.443688 1.777041 0.000000 2.645045 1.021116 2.200887 2.908230 3.360542 3.328684 2.876440 2.100360 3.498603 2.920973 4.202456 2.934934 5.215003 4.259002 5.245734 3.907985 3.894484 4.204285 4.091836 3.922264 0.000000 5.338998 4.042344 3.556501 2.184433 4.087575 4.443261 4.757987 4.515869 1.105436 2.728976 5.097475 5.936108 6.443537 7.126993 7.352121 2.501872 5.119479 3.738991 5.520740 4.047596 4.354890 0.000000 4.452181 3.438367 2.892051 2.220264 2.741232 2.956187 4.294860 3.509796 1.104990 3.515764 4.765448 5.473327 6.174929 6.738749 7.044589 2.511443 3.805250 2.288737 3.955885 2.450530 4.123790 1.780450 0.000000 3.615284 2.739933 2.882471 2.202404 3.415148 3.259375 4.326357 2.962954 1.105485 2.824260 5.137217 5.228638 6.502011 6.575518 7.129589 3.091606 4.486174 3.507698 4.330601 2.926475 3.047965 1.783638 1.790545 0.000000 4.588218 2.814683 2.913936 2.205020 4.349444 4.735266 3.554313 3.937835 2.779671 1.107291 4.302494 4.169825 5.373610 5.266892 5.793536 3.097377 5.113551 4.704664 5.752790 4.952029 2.384302 3.050840 3.828815 2.617301 0.000000 6.020350 4.084577 3.547622 2.192484 4.817758 5.546620 4.040045 5.174730 2.777438 1.105095 4.217023 5.012968 5.271556 5.927401 6.044790 2.482916 5.591538 4.790329 6.614299 5.617629 3.950505 2.511133 3.776438 3.187705 1.777602 0.000000 5.629573 3.390328 2.814487 2.214030 4.323025 5.225341 2.695383 4.724169 3.511920 1.104005 2.964490 3.433248 3.837595 4.209128 4.386533 2.549081 4.818591 4.591504 6.167828 5.644363 3.158725 3.760301 4.393225 3.837991 1.793542 1.786247 0.000000 6.409398 4.213730 2.788462 2.794926 3.297866 4.803119 2.188175 5.181466 4.120201 3.454982 1.095856 3.434685 2.163517 3.911227 3.434412 2.063925 3.316239 3.148332 5.483618 5.318501 4.688076 4.565555 4.284971 4.938342 4.408310 3.937323 3.119555 0.000000 3.950894 2.446753 2.780549 4.096080 3.621467 4.046579 2.175610 3.304638 5.189711 4.253269 3.428687 1.095124 3.910736 2.173798 3.439571 4.671927 3.434957 4.609036 4.382011 5.036637 2.399746 6.104185 5.581946 5.094948 4.170542 5.347838 3.884421 4.345827 0.000000 8.138281 5.943131 4.751632 5.064015 5.291148 6.763671 3.453519 6.995267 6.514800 5.270262 2.173785 3.911801 1.096020 3.433525 2.179838 4.468626 4.885513 5.351405 7.229530 7.482838 6.219850 6.938947 6.743841 7.230814 6.132127 5.750495 4.488259 2.480360 5.006674 0.000000 6.399343 4.864031 4.756974 5.889158 5.513600 6.266195 3.452180 5.760042 7.247194 5.825334 3.911562 2.175284 3.433869 1.095986 2.178536 6.131967 4.983374 6.335969 6.453447 7.301689 4.747412 8.041724 7.644965 7.347617 5.964315 6.793596 5.046744 5.007187 2.495643 4.344268 0.000000 8.158623 6.208869 5.499646 6.271536 6.168977 7.363588 3.954498 7.242447 7.782223 6.243025 3.445445 3.446496 2.183350 2.182610 1.095589 6.071719 5.571981 6.638409 7.645160 8.303169 6.262515 8.391243 8.118346 8.213565 6.774993 6.971198 5.305296 4.337217 4.345662 2.516557 2.516327 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17NO</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="3.05857"
                                 y3="-2.065113"
                                 z3="-0.84035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.203284"
                                 y3="-0.615675"
                                 z3="-0.74194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.428819"
                                 y3="0.237197"
                                 z3="0.18583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.756289"
                                 y3="1.759955"
                                 z3="-0.069097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.955352"
                                 y3="-0.273793"
                                 z3="1.591108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.265302"
                                 y3="-1.052695"
                                 z3="1.315775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.089039"
                                 y3="-0.035829"
                                 z3="0.07632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.257219"
                                 y3="-1.335204"
                                 z3="-0.195093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.25114"
                                 y3="2.098153"
                                 z3="0.140974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.307387"
                                 y3="2.217213"
                                 z3="-1.479586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.026284"
                                 y3="0.806047"
                                 z3="0.733236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.582898"
                                 y3="-1.170484"
                                 z3="-0.61571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.410239"
                                 y3="0.530386"
                                 z3="0.686891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.968422"
                                 y3="-1.447254"
                                 z3="-0.667741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.890793"
                                 y3="-0.596562"
                                 z3="-0.019248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.175339"
                                 y3="2.337478"
                                 z3="0.678028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.199587"
                                 y3="-0.946643"
                                 z3="2.028876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.089955"
                                 y3="0.570701"
                                 z3="2.287548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.336173"
                                 y3="-2.00324"
                                 z3="1.869868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.174199"
                                 y3="-0.469439"
                                 z3="1.548868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.060249"
                                 y3="-0.591824"
                                 z3="-1.752707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.420107"
                                 y3="3.175135"
                                 z3="-0.042189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.595869"
                                 y3="1.881241"
                                 z3="1.168161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.890659"
                                 y3="1.535666"
                                 z3="-0.563811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.914117"
                                 y3="1.731477"
                                 z3="-2.268277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.448087"
                                 y3="3.307619"
                                 z3="-1.59118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7564"
                                 y3="1.99088"
                                 z3="-1.669214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.682665"
                                 y3="1.682817"
                                 z3="1.293682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.877595"
                                 y3="-1.850448"
                                 z3="-1.10509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.112898"
                                 y3="1.195177"
                                 z3="1.20224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.324506"
                                 y3="-2.329458"
                                 z3="-1.211897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.964816"
                                 y3="-0.809288"
                                 z3="-0.05848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.14519999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9522273 0.4395861 0.3695881</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= 7750 NPrTT= 39147 LenC2= 7326 LenP2D= 24955.</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= 184 RedAO= T EigKep= 9.43D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-634.401131381204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.384829631181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016301750024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.589240579128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204410947948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.521134135324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068106443805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.702168355340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181034220016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729031105419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026862750080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729584304436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000553199017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729906235753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321931317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729935261104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029025351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729935857938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729757746877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000178111061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758044220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758028410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758294344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758315642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758317871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758317964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758317983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-634.729758317984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-634.729758318</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">6.314082139690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480633468526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.212064167818e+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=148137128.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122698 IEndB=      122698 NGot=   939524096 MDV=   794552689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552689 LenY=   794518392</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523588 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=148023811.</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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.66D+02 6.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 5.66D+01 1.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.02D-01 5.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 6.60D-05 7.41D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 7.60D-09 7.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 5.55D-13 5.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 3.91D-16 1.76D-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 443 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 142.37 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">179.590 -3.773 135.142 -0.086 14.538 112.389</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.728 -20.211 247.137 -9.463 54.588 200.007</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">PT2020.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 21:35:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.72654 -14.02107 -9.99477 -9.96347 -9.92245 -9.91589 -9.91341 -9.91243 -9.91165 -9.91158 -9.90966 -9.90908 -9.90630 -9.88904 -9.88901 -0.93968 -0.86023 -0.78235 -0.73473 -0.70967 -0.69157 -0.67982 -0.63371 -0.62021 -0.56311 -0.55754 -0.53957 -0.53388 -0.51502 -0.47673 -0.44102 -0.43037 -0.41058 -0.40494 -0.39791 -0.39032 -0.38054 -0.37894 -0.37192 -0.35822 -0.34985 -0.34123 -0.33761 -0.33225 -0.32803 -0.31696 -0.31392 -0.30773 -0.29517 -0.28878 -0.27978 -0.23279 -0.22691 -0.21322 -0.19526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04648 -0.04366 -0.01515 0.05275 0.07295 0.07524 0.08303 0.09732 0.10205 0.10837 0.11653 0.12228 0.12504 0.13001 0.13310 0.13710 0.14118 0.15200 0.15535 0.15993 0.16611 0.18374 0.18778 0.18999 0.19305 0.20203 0.20838 0.21863 0.22159 0.22417 0.24412 0.25066 0.25806 0.26381 0.27050 0.27539 0.29551 0.29911 0.31231 0.31879 0.32340 0.33154 0.33642 0.34368 0.34981 0.35392 0.36468 0.38048 0.38327 0.38613 0.39967 0.40339 0.41029 0.41516 0.42456 0.42779 0.43514 0.44860 0.45638 0.46912 0.48123 0.48792 0.49674 0.51197 0.51545 0.53955 0.55860 0.57679 0.58929 0.60678 0.61689 0.63031 0.64559 0.65117 0.69148 0.71346 0.72210 0.73988 0.77759 0.81467 0.83702 0.83878 0.87003 0.89706 0.90274 0.93051 0.93944 0.95141 0.95470 0.97395 0.98326 1.00667 1.03385 1.04546 1.06071 1.08395 1.09672 1.12111 1.13210 1.14385 1.15038 1.19032 1.19718 1.20041 1.22739 1.26038 1.27826 1.32057 1.34752 1.41257 1.41962 1.50957 1.53460 1.68459 22.31757 22.43781 22.51153 22.55116 22.57355 22.58381 22.63604 22.64829 22.66220 22.67719 22.68236 22.71957 22.77650 31.52334 41.56310</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.244846 -0.447815 0.295679 -0.089563 -0.530105 -0.521809 0.418593 0.104204 -0.724702 -0.730481 -0.380169 -0.424505 -0.248087 -0.222755 -0.246142 0.197635 0.251293 0.229641 0.253721 0.249973 0.313717 0.217144 0.218968 0.230063 0.202762 0.220484 0.244090 0.222367 0.257428 0.225158 0.227338 0.230718</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.244846 -0.134098 0.295679 0.108072 -0.049170 -0.018115 0.418593 0.104204 -0.058527 -0.063145 -0.157801 -0.167077 -0.022929 0.004583 -0.015424</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.19709040e+00 1.20279138e+00 6.31767351e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79589674e+02 -3.77338492e+00 1.35141810e+02 -8.57054023e-02 1.45377026e+01 1.12388974e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1143 -0.0002 0.0002 0.0009 6.7505 18.5309 29.4793 62.1834 74.2153</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">28.7992 62.0986 74.1625 99.5329 142.5979 163.0815 209.6340 233.7700 256.6326 277.6151 303.4399 315.8564 344.6218 368.4712 402.5807 426.9808 489.7248 509.0740 528.9341 567.8247 615.6604 621.7796 642.4850 664.0486 707.3764 751.2404 769.0195 807.6712 856.0179 859.2737 888.7173 911.8125 922.1563 928.6913 956.4977 977.9271 982.5957 989.1887 998.9605 1005.5494 1027.2072 1046.9056 1068.0721 1083.9696 1124.0332 1140.6804 1164.6025 1173.4830 1181.2412 1195.2115 1212.5001 1225.3364 1269.1369 1280.3721 1294.8379 1306.7061 1320.8064 1332.5126 1367.6808 1377.8752 1381.3302 1399.6477 1433.9004 1452.0115 1470.4447 1472.2268 1480.6134 1481.4863 1491.1048 1493.8408 1589.2607 1611.2653 1659.2990 2974.1933 2980.1945 2987.4602 3020.0090 3028.4835 3063.8365 3071.6310 3075.6052 3078.6151 3084.0695 3094.8997 3120.6711 3127.9990 3140.5043 3149.6014 3164.6433 3562.1298</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.7713 4.2008 3.4012 3.5068 2.4750 3.4256 1.0820 2.4978 1.1675 3.2571 3.0133 5.1319 3.8355 3.2004 2.8347 2.8990 3.7424 1.7227 3.0358 2.6368 6.0446 4.2396 2.8837 2.3551 1.7499 2.0670 1.8942 3.1806 1.2505 2.6935 3.0197 1.2604 1.4979 1.9224 1.4486 1.8834 1.6077 5.7359 1.3288 2.1497 2.2162 1.9625 2.5207 1.6588 2.0941 2.0198 1.7820 1.0554 1.7005 1.1775 1.9923 2.0750 1.4151 1.7287 1.4970 1.5640 1.4266 1.7305 1.8528 5.7955 1.2684 1.2124 2.2351 1.0785 1.0582 1.0582 1.0659 2.1921 1.0570 1.0533 6.0621 6.1049 8.7375 1.0376 1.0363 1.0816 1.0598 1.0636 1.0977 1.0989 1.1024 1.0998 1.0997 1.1029 1.0851 1.0869 1.0922 1.0951 1.1014 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0018 0.0095 0.0110 0.0205 0.0297 0.0537 0.0280 0.0804 0.0453 0.1479 0.1635 0.3017 0.2684 0.2560 0.2707 0.3114 0.5288 0.2630 0.5004 0.5009 1.3499 0.9657 0.7013 0.6119 0.5159 0.6873 0.6600 1.2225 0.5399 1.1717 1.4052 0.6174 0.7505 0.9769 0.7808 1.0612 0.9145 3.3068 0.7813 1.2806 1.3778 1.2673 1.6942 1.1484 1.5589 1.5484 1.4240 0.8563 1.3980 0.9911 1.7257 1.8356 1.3430 1.6697 1.4788 1.5734 1.4664 1.8103 2.0419 6.4828 1.4259 1.3994 2.7076 1.3397 1.3480 1.3514 1.3768 2.8348 1.3847 1.3849 9.0212 9.3382 14.1739 5.4077 5.4226 5.6876 5.6952 5.7477 6.0710 6.1086 6.1442 6.1414 6.1627 6.2242 6.2258 6.2658 6.3466 6.4003 6.4988 8.0557</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.2207 1.5354 0.6440 0.7944 0.4869 0.3214 0.2135 0.5116 0.2059 0.7306 0.3924 0.0242 1.2893 0.8020 0.2277 4.0019 10.1772 30.1353 3.1732 4.6780 2.7506 21.2499 31.6441 91.6821 43.2548 8.4055 53.0265 2.4996 0.6453 4.5792 0.4211 2.6246 5.1737 10.0577 1.0807 1.9878 2.2528 0.9640 0.8748 7.3845 15.5422 9.0178 4.0148 7.5239 2.7153 15.0319 1.5312 0.3173 13.6725 5.1255 12.9202 19.1169 18.8337 70.3506 26.0920 18.5392 11.3037 8.8413 53.4005 4.6409 7.0016 20.7691 10.4155 5.2221 1.9658 1.5675 8.7118 18.7081 12.7953 22.6975 0.3992 10.5987 496.6727 25.3916 30.1428 18.0749 21.8686 14.9562 19.8554 45.1699 3.4549 39.5826 37.0828 25.9251 5.7456 0.5058 21.7487 31.5491 22.8915 15.9745</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 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 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.05 0.00 0.08 0.01 -0.04 0.03 0.00 -0.02 0.00 -0.02 -0.02 -0.06 0.00 0.04 0.01 0.01 0.04 0.05 0.00 -0.02 0.00 0.03 0.00 0.05 -0.03 0.01 -0.07 -0.04 -0.09 -0.08 0.04 -0.12 0.18 -0.04 0.11 -0.18 0.03 -0.08 0.18 -0.05 0.15 -0.19 -0.01 0.05 0.00 -0.04 -0.01 -0.09 0.01 0.05 0.04 0.00 0.06 -0.02 0.02 0.06 0.08 0.01 0.06 0.03 0.04 -0.06 0.02 -0.05 0.01 -0.11 -0.03 0.05 -0.06 -0.02 0.00 -0.05 -0.03 -0.11 -0.06 -0.05 -0.09 -0.13 -0.03 -0.11 -0.06 0.08 -0.23 0.33 -0.07 0.18 -0.32 0.06 -0.17 0.33 -0.08 0.25 -0.33 -0.01 0.08 -0.01 0.18 0.21 -0.06 -0.05 -0.08 -0.01 -0.04 -0.07 0.00 0.00 -0.08 -0.02 -0.04 -0.09 -0.02 0.05 0.06 -0.03 -0.05 -0.02 0.01 0.07 0.08 -0.03 -0.03 -0.05 0.14 0.17 -0.15 -0.10 -0.02 0.03 -0.01 -0.09 -0.02 0.04 -0.03 0.07 0.01 -0.10 0.03 0.05 -0.07 0.07 0.04 -0.10 -0.04 -0.12 0.02 -0.20 -0.09 -0.15 -0.12 0.04 0.15 0.05 -0.04 -0.01 0.15 -0.02 -0.05 -0.07 -0.01 -0.02 -0.06 0.05 -0.17 0.06 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               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 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 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">203.13101</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1895.28394 4105.54615 4883.11518</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99952 0.02965 0.00946 -0.02943 0.99931 -0.02264 -0.01013 0.02235 0.9997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.95223 0.43959 0.36959</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">711755.6</scalar>
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.271093</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.285263</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.286207</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.229976</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-634.458665</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-634.444495</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-634.443551</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-634.499782</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">179.005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.348</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.831</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.008</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">177.228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.510</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.910</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.040</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.463</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.769</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.514</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.047</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.850</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.685</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.548</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.398</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.331</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.586</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.191</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.537</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.086</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.869</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.230</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.186</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.101</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.113794e+09</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.549901</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.220657e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.343718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.606949</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000201510</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0427 3.0572 1.6058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6025</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.4535 -93.0897 -88.0886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1630 5.7310 -0.4891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5763 -0.2124 4.7887 11.1630 5.7310 -0.4891</array>
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                  </list>
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="55">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000036728 0.000052480 -0.000045896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000019307 -0.000058125 -0.000091701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000021681 0.000019056 -0.000010839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000054167 -0.000128257 -0.000064317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000032926 -0.000020972 0.000082631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000010268 0.000161661 0.000116714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000061577 0.000017902 0.000073027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000046999 0.000057484 0.000012532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000118986 -0.000040563 0.000046551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000003253 0.000011459 0.000023577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000001876 0.000016246 -0.000004075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000000233 0.000006029 -0.000007265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000001501 0.000012839 -0.000004541</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.274173"
                        y3="0.485382"
                        z3="-0.830758"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.512637"
                        y3="-0.299206"
                        z3="0.165448"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.864471"
                        y3="-1.832537"
                        z3="0.038458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.02988"
                        y3="0.335715"
                        z3="1.522832"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.327498"
                        y3="1.109627"
                        z3="1.182668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.009283"
                        y3="-0.060461"
                        z3="0.034342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.316109"
                        y3="1.264756"
                        z3="-0.346517"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.364344"
                        y3="-2.128181"
                        z3="0.275232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.423999"
                        y3="-2.41312"
                        z3="-1.32865"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.933541"
                        y3="-0.859312"
                        z3="0.759812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.520574"
                        y3="1.00441"
                        z3="-0.749797"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.321666"
                        y3="-0.610535"
                        z3="0.691356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.910281"
                        y3="1.253792"
                        z3="-0.824011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.819521"
                        y3="0.445691"
                        z3="-0.106206"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.29219"
                        y3="-2.354787"
                        z3="0.831541"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.263172"
                        y3="1.03068"
                        z3="1.903267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.177345"
                        y3="-0.445393"
                        z3="2.28732"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.382816"
                        y3="2.104149"
                        z3="1.655367"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.245369"
                        y3="0.562416"
                        z3="1.463178"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.132327"
                        y3="0.374896"
                        z3="-1.83592"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.550553"
                        y3="-3.213876"
                        z3="0.182598"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.704777"
                        y3="-1.820753"
                        z3="1.280516"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.995393"
                        y3="-1.616443"
                        z3="-0.474434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.023549"
                        y3="-1.985386"
                        z3="-2.155498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.582102"
                        y3="-3.506661"
                        z3="-1.348828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.643102"
                        y3="-2.220371"
                        z3="-1.535942"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.576467"
                        y3="-1.680616"
                        z3="1.391364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.825786"
                        y3="1.652243"
                        z3="-1.294663"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.014072"
                        y3="-1.241037"
                        z3="1.260831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.279918"
                        y3="2.081673"
                        z3="-1.439777"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.896758"
                        y3="0.637285"
                        z3="-0.162486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.14519999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO/c1-10(2)13(9-8-12(15)14-13)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,15,13,14,11,12,6,5,4,7,8,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,15.1/rA:32O1NCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s5;s3;s1s2s6;s4;s4;s7;s7;s11;s12;s13s14;s4;s5;s5;s6;s6;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
