<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185952</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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="-0.34097"
                        y3="-2.51074"
                        z3="-0.08155"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.24421"
                        y3="2.07779"
                        z3="0.06858"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3409"
                        y3="-0.26994"
                        z3="-0.00799"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.81854"
                        y3="-0.48998"
                        z3="-0.01459"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4409"
                        y3="0.16419"
                        z3="-1.26376"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43944"
                        y3="0.0788"
                        z3="1.27641"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.9589"
                        y3="-0.05538"
                        z3="-1.26755"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.95744"
                        y3="-0.14059"
                        z3="1.26719"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.60283"
                        y3="0.47932"
                        z3="0.0196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96852"
                        y3="-0.65049"
                        z3="-0.02217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.79333"
                        y3="0.68646"
                        z3="0.02324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.62366"
                        y3="-1.34282"
                        z3="-0.04446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31348"
                        y3="1.01286"
                        z3="0.03468"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.28089"
                        y3="-1.33724"
                        z3="-0.05579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.88522"
                        y3="1.68673"
                        z3="0.06612"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.40198"
                        y3="-0.35472"
                        z3="0.33751"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.22407"
                        y3="1.02576"
                        z3="-0.31778"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.97608"
                        y3="-1.60309"
                        z3="-0.0519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.21471"
                        y3="1.25085"
                        z3="-1.27229"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.98962"
                        y3="-0.25202"
                        z3="-2.18231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.98712"
                        y3="-0.39819"
                        z3="2.16439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.21325"
                        y3="1.16243"
                        z3="1.35764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.40438"
                        y3="0.44556"
                        z3="-2.14768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.18489"
                        y3="-1.13312"
                        z3="-1.38259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.18332"
                        y3="-1.22364"
                        z3="1.30984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.4019"
                        y3="0.30007"
                        z3="2.17949"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.68864"
                        y3="0.27159"
                        z3="0.01324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.50002"
                        y3="1.58161"
                        z3="0.05659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.45934"
                        y3="-1.74461"
                        z3="-1.07553"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.28273"
                        y3="-2.21986"
                        z3="0.61838"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.94522"
                        y3="2.12518"
                        z3="1.08686"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.66521"
                        y3="2.54116"
                        z3="-0.60852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.38341"
                        y3="-0.77957"
                        z3="0.05582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41969"
                        y3="-0.24083"
                        z3="1.4393"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.06124"
                        y3="1.68825"
                        z3="-0.02916"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.27873"
                        y3="0.92132"
                        z3="-1.41929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21716.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=000185952.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185952</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="38">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 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 13 4 12 13 5 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 14 13 15 16 29 30 17 31 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2022 1.2026 1.4939 1.4432 1.4407 1.5413 1.5413 1.1248 1.5338 1.11 1.1048 1.5338 1.1048 1.11 1.5353 1.1064 1.1072 1.5353 1.1072 1.1064 1.1055 1.1077 1.3491 1.5128 1.4816 1.5155 1.4814 1.5417 1.1125 1.1106 1.5417 1.1125 1.1107 1.5384 1.1059 1.1078 1.1059 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 12 3 3 3 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 11 11 12 10 10 13 1 1 3 2 2 3 10 10 10 16 16 29 11 11 11 17 17 31 14 14 14 17 17 33 15 15 15 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">12 13 13 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 14 14 13 15 15 3 10 10 3 11 11 16 29 30 29 30 30 17 31 32 31 32 32 17 33 34 33 34 34 16 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">123.4669 125.4877 111.0454 109.9042 109.9 106.5248 111.0727 109.6677 109.6657 109.9298 109.8431 110.4257 109.9864 110.3823 106.2113 109.9294 110.4239 109.8442 110.3813 109.9844 106.2156 111.2943 109.6125 109.9749 109.8992 109.9076 106.0154 111.2942 109.9742 109.6129 109.9077 109.8995 106.0152 111.3652 109.9783 109.611 109.9783 109.6114 106.1606 109.7905 125.1082 125.0997 109.9066 125.0558 125.036 124.4595 130.8516 104.6888 125.357 130.0742 104.5687 110.0556 109.4278 110.8585 110.5208 110.5118 105.3743 110.0835 109.4153 110.8455 110.5236 110.5234 105.3553 112.2786 109.6041 109.3211 109.8072 109.4652 106.1783 112.2767 109.6077 109.3213 109.8062 109.4646 106.1779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">12 12 12 13 13 13 4 4 13 13 4 4 12 12 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 12 12 14 14 11 11 14 14 11 11 11 12 12 12 10 10 15 15 10 10 10 13 13 13 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">4 4 4 4 4 4 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">5 6 18 5 6 18 1 10 1 10 2 11 2 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 15 13 15 1 3 1 3 16 29 30 16 29 30 2 3 2 3 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 16 35 36 16 35 36 16 35 36 15 35 36 15 35 36 15 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">118.7406 -118.7289 0.0036 -61.2592 61.2713 -179.9963 0.1113 -179.9916 -179.8888 0.0082 0.1219 -179.9893 -179.8779 0.0109 179.72 58.5642 -58.2506 57.8858 -63.27 179.9152 -63.4943 175.3499 58.5351 -179.7225 58.2508 -58.5688 -57.8858 -179.9125 63.2679 63.4954 -58.5313 -175.3509 -56.2947 -178.0768 65.7458 64.7751 -57.0071 -173.1845 -178.3499 59.8679 -56.3095 56.2949 -65.7452 178.0778 178.3469 56.3068 -59.8702 -64.7746 173.1853 57.0082 55.4149 177.5951 -66.0506 177.0303 -60.7894 55.5648 -66.6646 55.5157 171.8699 -55.4151 -177.5953 66.0502 66.6635 -55.5167 -171.8712 -177.0313 60.7885 -55.566 0.0346 -179.53 -179.5279 0.9075 179.8608 -0.027 -0.5767 179.5356 -14.8123 106.8202 -137.3793 165.6909 -72.6766 43.1239 179.8529 -0.0286 -0.5824 179.5361 -14.8195 106.8261 -137.4114 165.6805 -72.6738 43.0886 42.7099 165.0295 -78.9752 -78.2694 44.0503 160.0456 165.481 -72.1994 43.796 42.7213 165.041 -78.962 -78.2623 44.0574 160.0544 165.5028 -72.1776 43.8195 -59.1997 178.5933 62.4018 178.5959 56.3889 -59.8027 62.403 -59.804 -175.9955</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8934 LenP2D= 29356.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 208 RedAO= T EigKep= 7.47D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 216</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="102">0.00454 0.00461 0.00492 0.00512 0.00544 0.00579 0.00750 0.00971 0.01093 0.01168 0.01253 0.01850 0.01853 0.02473 0.02882 0.03642 0.03831 0.03889 0.04005 0.04125 0.04304 0.04371 0.04391 0.04772 0.04808 0.04816 0.04847 0.05223 0.05411 0.05513 0.05587 0.05745 0.05785 0.05953 0.06575 0.07526 0.07902 0.07904 0.08033 0.08102 0.08122 0.08146 0.08156 0.08265 0.08619 0.09132 0.09184 0.09191 0.11265 0.12008 0.12021 0.12197 0.14292 0.15851 0.17646 0.18615 0.19459 0.21218 0.22865 0.24327 0.24611 0.25000 0.25022 0.25245 0.27172 0.27219 0.27237 0.27529 0.27784 0.27825 0.28567 0.28720 0.28791 0.29356 0.29906 0.31532 0.32003 0.32335 0.32391 0.32529 0.32554 0.32613 0.32719 0.32832 0.32834 0.32860 0.32891 0.32902 0.32989 0.33013 0.33036 0.33039 0.33099 0.33156 0.33232 0.33443 0.34040 0.35694 0.38628 0.49928 0.77030 1.03323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.44693261D-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">0.00052789 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">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 R34 R35 R36 R37 R38 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="232">2.37740 2.38007 2.80083 2.69485 2.68626 2.92883 2.92835 2.09631 2.92488 2.09077 2.09166 2.92493 2.09165 2.09097 2.92444 2.09174 2.09756 2.92473 2.09744 2.09172 2.09218 2.09631 2.58113 2.84427 2.83812 2.85064 2.83768 2.93558 2.09667 2.09122 2.93510 2.09664 2.09123 2.93383 2.08918 2.09415 2.08922 2.09407 2.15801 2.21016 1.91502 1.94717 1.94769 1.82454 1.94653 1.89628 1.89631 1.92770 1.90262 1.91112 1.91658 1.92735 1.87763 1.92798 1.91101 1.90307 1.92740 1.91582 1.87772 1.94460 1.91312 1.90959 1.92584 1.90568 1.86315 1.94402 1.91013 1.91311 1.90565 1.92587 1.86323 1.93835 1.92228 1.90629 1.92242 1.90605 1.86693 1.89350 2.18135 2.20829 1.89841 2.17933 2.20536 2.18349 2.23908 1.86061 2.20026 2.22568 1.85723 1.91603 1.91045 1.92446 1.92796 1.94174 1.84196 1.91541 1.91095 1.92452 1.92776 1.94182 1.84219 1.95401 1.91453 1.90476 1.91909 1.90215 1.86715 1.95369 1.91466 1.90426 1.91906 1.90247 1.86760 2.04383 -2.04886 -0.00237 -1.09597 1.09452 3.14101 0.00571 -3.13948 -3.13740 0.00059 0.00448 3.14089 -3.13553 0.00088 -3.10951 1.06644 -0.98339 0.98254 -1.12470 3.10866 -1.10719 3.06876 1.01893 3.10925 0.98295 -1.06718 -0.98309 -3.10939 1.12366 1.10662 -1.01968 -3.06981 -0.97301 -3.10974 1.13592 1.12587 -1.01085 -3.04838 -3.08953 1.05693 -0.98060 0.97366 -1.13523 3.11002 3.09026 0.98137 -1.05656 -1.12547 3.04883 1.01089 0.97113 3.10562 -1.13211 3.10051 -1.04818 0.99728 -1.14009 0.99440 3.03986 -0.97119 -3.10560 1.13218 1.14032 -0.99409 -3.03949 -3.10019 1.04859 -0.99681 0.00253 3.13151 3.13495 -0.01926 3.13585 -0.00199 0.00361 -3.13423 -0.23829 1.88069 -2.38359 2.89247 -1.27174 0.74718 3.13414 -0.00217 0.00539 -3.13092 -0.24647 1.87217 -2.39149 2.88029 -1.28425 0.73527 0.75783 2.89332 -1.34950 -1.35061 0.78488 2.82525 2.89289 -1.25481 0.78556 0.76589 2.90121 -1.34128 -1.34263 0.79269 2.83339 2.90066 -1.24721 0.79349 -1.06945 3.08093 1.03876 3.08085 0.94805 -1.09412 1.03939 -1.09342 -3.13559</array>
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                     </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">0.000032 0.000006 0.002618 0.000528</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">-5.467847e-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="38">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 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">12 13 4 12 13 5 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 14 13 15 16 29 30 17 31 32 17 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2581 1.2595 1.4821 1.4261 1.4215 1.5499 1.5496 1.1093 1.5478 1.1064 1.1069 1.5478 1.1069 1.1065 1.5475 1.1069 1.11 1.5477 1.1099 1.1069 1.1071 1.1093 1.3659 1.5051 1.5019 1.5085 1.5016 1.5534 1.1095 1.1066 1.5532 1.1095 1.1066 1.5525 1.1055 1.1082 1.1056 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">4 4 12 3 3 3 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 11 11 12 10 10 13 1 1 3 2 2 3 10 10 10 16 16 29 11 11 11 17 17 31 14 14 14 17 17 33 15 15 15 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">12 13 13 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 14 14 13 15 15 3 10 10 3 11 11 16 29 30 29 30 30 17 31 32 31 32 32 17 33 34 33 34 34 16 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">123.6448 126.6328 109.7223 111.5646 111.5944 104.5384 111.5278 108.6489 108.6504 110.449 109.0121 109.499 109.8122 110.429 107.5803 110.4652 109.4929 109.0377 110.432 109.7683 107.5855 111.4174 109.6139 109.4112 110.3424 109.1875 106.7507 111.3842 109.4426 109.6132 109.186 110.3439 106.7553 111.0593 110.1387 109.2225 110.1466 109.2087 106.967 108.4897 124.9824 126.5256 108.7711 124.8664 126.3581 125.1048 128.2897 106.6051 126.0655 127.5221 106.4116 109.7805 109.4609 110.2632 110.4641 111.2536 105.5363 109.7451 109.4893 110.2668 110.4522 111.2582 105.5498 111.9566 109.6943 109.1349 109.956 108.9854 106.9796 111.9381 109.7019 109.1059 109.9541 109.0032 107.0054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">12 12 12 13 13 13 4 4 13 13 4 4 12 12 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 12 12 14 14 11 11 14 14 11 11 11 12 12 12 10 10 15 15 10 10 10 13 13 13 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 14 14 14 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">4 4 4 4 4 4 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">5 6 18 5 6 18 1 10 1 10 2 11 2 11 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 13 15 13 15 1 3 1 3 16 29 30 16 29 30 2 3 2 3 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 16 35 36 16 35 36 16 35 36 15 35 36 15 35 36 15 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">117.103 -117.3911 -0.1358 -62.7947 62.7111 179.9665 0.3272 -179.8791 -179.7599 0.0338 0.2568 179.9598 -179.6528 0.0502 -178.1618 61.1022 -56.344 56.2955 -64.4405 178.1133 -63.4371 175.8269 58.3807 178.1468 56.3187 -61.1451 -56.327 -178.1551 64.3811 63.4047 -58.4233 -175.8871 -55.7496 -178.1748 65.0833 64.5077 -57.9175 -174.6594 -177.017 60.5578 -56.1841 55.7866 -65.0439 178.191 177.0591 56.2286 -60.5365 -64.4845 174.685 57.9199 55.6415 177.9388 -64.8648 177.6464 -60.0563 57.1401 -65.3223 56.975 174.1714 -55.6453 -177.938 64.8692 65.3354 -56.9572 -174.1501 -177.6277 60.0796 -57.1132 0.145 179.4224 179.6193 -1.1033 179.6707 -0.1142 0.2068 -179.5782 -13.6531 107.7554 -136.5694 165.7265 -72.8651 42.8102 179.5729 -0.1245 0.309 -179.3883 -14.1219 107.2674 -137.0225 165.0286 -73.5821 42.128 43.4204 165.7748 -77.3206 -77.3841 44.9703 161.8749 165.7502 -71.8954 45.0092 43.8824 166.2271 -76.8496 -76.9269 45.4178 162.3411 166.1953 -71.4599 45.4634 -61.2751 176.5241 59.5164 176.5199 54.3191 -62.6886 59.5526 -62.6481</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.34097"
                                 y3="-2.510741"
                                 z3="-0.081548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.244209"
                                 y3="2.077786"
                                 z3="0.068584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.340901"
                                 y3="-0.269943"
                                 z3="-0.007987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.818539"
                                 y3="-0.48998"
                                 z3="-0.014592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.440902"
                                 y3="0.164187"
                                 z3="-1.263763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.439436"
                                 y3="0.078796"
                                 z3="1.276414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.9589"
                                 y3="-0.055375"
                                 z3="-1.267547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.95744"
                                 y3="-0.14059"
                                 z3="1.267189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.602825"
                                 y3="0.479321"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.96852"
                                 y3="-0.650488"
                                 z3="-0.022168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.79333"
                                 y3="0.686462"
                                 z3="0.023236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.623662"
                                 y3="-1.342824"
                                 z3="-0.044464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.313483"
                                 y3="1.01286"
                                 z3="0.034678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.280889"
                                 y3="-1.337237"
                                 z3="-0.055787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.885215"
                                 y3="1.68673"
                                 z3="0.066123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.401976"
                                 y3="-0.354715"
                                 z3="0.337508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.224068"
                                 y3="1.025756"
                                 z3="-0.317775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.976083"
                                 y3="-1.60309"
                                 z3="-0.051898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.214715"
                                 y3="1.25085"
                                 z3="-1.272292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.989622"
                                 y3="-0.252016"
                                 z3="-2.182306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.987123"
                                 y3="-0.398194"
                                 z3="2.164393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.213245"
                                 y3="1.162431"
                                 z3="1.357638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.404381"
                                 y3="0.445557"
                                 z3="-2.14768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.184886"
                                 y3="-1.133115"
                                 z3="-1.382587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.183318"
                                 y3="-1.223638"
                                 z3="1.309839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.401897"
                                 y3="0.300065"
                                 z3="2.179493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.688638"
                                 y3="0.271594"
                                 z3="0.013241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.50002"
                                 y3="1.581607"
                                 z3="0.056594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.459344"
                                 y3="-1.744607"
                                 z3="-1.075528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.282734"
                                 y3="-2.219865"
                                 z3="0.618377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.945216"
                                 y3="2.12518"
                                 z3="1.086858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.665207"
                                 y3="2.541162"
                                 z3="-0.608524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.383414"
                                 y3="-0.779569"
                                 z3="0.055824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.419688"
                                 y3="-0.240829"
                                 z3="1.4393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.061236"
                                 y3="1.688253"
                                 z3="-0.029156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.278727"
                                 y3="0.921318"
                                 z3="-1.419289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.628126 0.000000 2.343402 2.350967 0.000000 2.958283 3.013114 1.493946 0.000000 4.036296 3.203509 2.485045 1.541330 0.000000 4.034900 3.205283 2.484986 1.541336 2.541612 0.000000 5.091591 4.487154 3.836984 2.517920 1.533799 2.966228 0.000000 5.090485 4.488422 3.836947 2.517922 2.966226 1.533803 2.536168 0.000000 5.778565 4.642739 4.327373 2.948383 2.533819 2.533822 1.535346 1.535347 0.000000 2.472445 3.513956 2.340607 3.790466 4.652769 4.652768 6.086003 6.086004 6.667892 0.000000 3.513180 2.467672 2.338937 3.798821 4.456216 4.456010 5.941767 5.941615 6.399509 1.349144 0.000000 1.202215 3.530801 1.443186 2.587002 3.626200 3.626057 4.914604 4.914499 5.535385 1.512769 2.343226 0.000000 3.525624 1.202596 1.440702 2.608922 3.161144 3.161162 4.592404 4.592419 4.945197 2.347148 1.515458 2.377335 0.000000 3.165580 4.909599 3.776078 5.169498 6.037580 6.041691 7.451582 7.454907 8.090644 1.481576 2.512854 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1483993 0.2554445 0.2306119</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.93724 -9.92719 -9.92660 -9.91172 -9.91152 -9.90463 -9.90452 -9.88538 -9.88538 -9.88483 -9.88482 -9.88325 -1.00479 -0.99551 -0.86993 -0.78928 -0.75192 -0.71110 -0.69667 -0.66787 -0.66073 -0.59693 -0.59391 -0.55366 -0.54498 -0.54469 -0.50223 -0.49834 -0.47952 -0.43947 -0.43370 -0.41578 -0.41373 -0.40477 -0.39750 -0.38972 -0.38631 -0.37869 -0.37755 -0.37019 -0.36510 -0.36210 -0.35103 -0.34425 -0.33553 -0.32971 -0.30620 -0.29937 -0.29711 -0.29525 -0.29399 -0.27655 -0.26541 -0.26471 -0.24920 -0.23869 -0.21616 -0.21336</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.11124 0.01433 0.03368 0.07714 0.09048 0.09614 0.09895 0.10497 0.10697 0.10861 0.11878 0.12035 0.12959 0.13572 0.13711 0.14550 0.15507 0.16380 0.16736 0.17111 0.17676 0.17941 0.18523 0.18817 0.18991 0.19451 0.19605 0.20431 0.21272 0.21433 0.21634 0.21817 0.22002 0.22964 0.23600 0.24059 0.24678 0.25858 0.26366 0.27274 0.27807 0.28195 0.29453 0.29743 0.30046 0.31038 0.31696 0.32557 0.33446 0.34060 0.35400 0.35731 0.36288 0.37231 0.38054 0.38716 0.39699 0.41177 0.41406 0.41977 0.42979 0.44025 0.45119 0.46023 0.47327 0.48345 0.48513 0.48935 0.49344 0.50935 0.51975 0.53135 0.54245 0.55748 0.55902 0.58492 0.59458 0.61077 0.64722 0.66690 0.68547 0.70599 0.71447 0.74629 0.74878 0.76629 0.79844 0.81226 0.83494 0.84653 0.86212 0.88322 0.89759 0.90951 0.93918 0.95418 0.96363 0.96713 0.97130 1.00717 1.02561 1.02890 1.06030 1.06192 1.08241 1.09361 1.10292 1.11326 1.11944 1.12174 1.14215 1.15592 1.16655 1.19126 1.19521 1.19772 1.21341 1.24611 1.26530 1.27684 1.35924 1.39952 1.40669 1.43207 1.45193 1.57767 1.67862 1.72480 22.33090 22.48820 22.54369 22.55229 22.59111 22.59537 22.60374 22.60519 22.66521 22.67266 22.68160 22.68615 22.69028 22.79324 31.54393 41.53977 41.55706</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="208">-18.76690 -18.76577 -14.02906 -10.01562 -10.01489 -9.93724 -9.92719 -9.92660 -9.91172 -9.91152 -9.90463 -9.90452 -9.88538 -9.88538 -9.88483 -9.88482 -9.88325 -1.00479 -0.99551 -0.86993 -0.78928 -0.75192 -0.71110 -0.69667 -0.66787 -0.66073 -0.59693 -0.59391 -0.55366 -0.54498 -0.54469 -0.50223 -0.49834 -0.47952 -0.43947 -0.43370 -0.41578 -0.41373 -0.40477 -0.39750 -0.38972 -0.38631 -0.37869 -0.37755 -0.37019 -0.36510 -0.36210 -0.35103 -0.34425 -0.33553 -0.32971 -0.30620 -0.29937 -0.29711 -0.29525 -0.29399 -0.27655 -0.26541 -0.26471 -0.24920 -0.23869 -0.21616 -0.21336 -0.11124 0.01433 0.03368 0.07714 0.09048 0.09614 0.09895 0.10497 0.10697 0.10861 0.11878 0.12035 0.12959 0.13572 0.13711 0.14550 0.15507 0.16380 0.16736 0.17111 0.17676 0.17941 0.18523 0.18817 0.18991 0.19451 0.19605 0.20431 0.21272 0.21433 0.21634 0.21817 0.22002 0.22964 0.23600 0.24059 0.24678 0.25858 0.26366 0.27274 0.27807 0.28195 0.29453 0.29743 0.30046 0.31038 0.31696 0.32557 0.33446 0.34060 0.35400 0.35731 0.36288 0.37231 0.38054 0.38716 0.39699 0.41177 0.41406 0.41977 0.42979 0.44025 0.45119 0.46023 0.47327 0.48345 0.48513 0.48935 0.49344 0.50935 0.51975 0.53135 0.54245 0.55748 0.55902 0.58492 0.59458 0.61077 0.64722 0.66690 0.68547 0.70599 0.71447 0.74629 0.74878 0.76629 0.79844 0.81226 0.83494 0.84653 0.86212 0.88322 0.89759 0.90951 0.93918 0.95418 0.96363 0.96713 0.97130 1.00717 1.02561 1.02890 1.06030 1.06192 1.08241 1.09361 1.10292 1.11326 1.11944 1.12174 1.14215 1.15592 1.16655 1.19126 1.19521 1.19772 1.21341 1.24611 1.26530 1.27684 1.35924 1.39952 1.40669 1.43207 1.45193 1.57767 1.67862 1.72480 22.33090 22.48820 22.54369 22.55229 22.59111 22.59537 22.60374 22.60519 22.66521 22.67266 22.68160 22.68615 22.69028 22.79324 31.54393 41.53977 41.55706</array>
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                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13244 0.85921 0.97541 0.83004 1.31064 1.10067 0.99948 0.40299 0.20227 0.34912 1.13243 0.85921 0.97365 0.83448 1.27882 1.13629 0.99912 0.35500 0.24106 0.35235 1.15927 0.83090 0.81808 0.76554 0.95733 0.95984 1.14389 0.15218 0.06076 0.46527 1.17439 0.81410 0.73203 0.57906 0.73450 0.94335 0.90103 -0.04033 0.13129 0.01898 1.17426 0.81421 0.72220 0.63489 0.87312 0.92053 0.87894 0.07243 0.19656 0.15161 1.17426 0.81421 0.72220 0.63495 0.87320 0.92383 0.87559 0.07234 0.20203 0.14593 1.17428 0.81424 0.72267 0.62157 0.86377 0.91009 0.89116 0.08078 0.19164 0.13029 1.17428 0.81424 0.72264 0.62176 0.86374 0.90791 0.89339 0.08094 0.18784 0.13415 1.17428 0.81428 0.72347 0.61915 0.90466 0.90194 0.85687 0.16054 0.18813 0.05644 1.17435 0.81372 0.74727 0.50140 0.90243 0.93200 0.76683 -0.05081 -0.12947 0.22277 1.17435 0.81371 0.74719 0.50733 0.89546 0.94013 0.76475 -0.05204 -0.13627 0.21830 1.17451 0.81386 0.79265 0.23663 0.90657 0.86913 0.73230 0.14892 0.10102 0.15896 1.17450 0.81382 0.79134 0.23867 0.92169 0.85274 0.73502 0.12062 0.10637 0.15119 1.17420 0.81421 0.72218 0.64016 0.86314 0.91062 0.92427 0.07736 0.15885 0.21597 1.17420 0.81421 0.72218 0.63965 0.86747 0.90621 0.92441 0.07752 0.15912 0.21774 1.17428 0.81427 0.72206 0.62570 0.89252 0.86174 0.90829 0.17515 0.06158 0.18433 1.17428 0.81427 0.72198 0.62588 0.87809 0.87589 0.90856 0.13992 0.09618 0.18475 0.50542 0.26517 0.51000 0.25318 0.51551 0.27244 0.51551 0.27233 0.51003 0.25329 0.51527 0.28346 0.51457 0.28768 0.51457 0.28770 0.51528 0.28346 0.51618 0.28313 0.51362 0.28654 0.50734 0.25915 0.50764 0.24812 0.50729 0.25894 0.50756 0.24796 0.51468 0.26876 0.51317 0.27321 0.51464 0.26916 0.51317 0.27303</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0212 0.5298 0.0169</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0896</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1318 -113.3501 -99.2556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5001 -0.0681 -0.3881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1141 -14.1042 -0.0098 -2.5001 -0.0681 -0.3881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.7301 7.7716 -0.4103 -11.5941 -2.4605 -0.4021 -5.9876 -1.2045 0.4241 -1.0445</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5109.0570 -1018.2544 -440.5430 9.7202 2.4445 -10.8475 -5.8985 0.8786 3.3103 -993.9108 -946.3948 -218.7098 6.9566 -2.4447 8.0735</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="-0.320656"
                                 y3="-2.506211"
                                 z3="-0.094947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.198261"
                                 y3="2.166466"
                                 z3="0.088372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.339874"
                                 y3="-0.218146"
                                 z3="-0.004015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.807472"
                                 y3="-0.425015"
                                 z3="-0.013207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462919"
                                 y3="0.199487"
                                 z3="-1.271177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.465169"
                                 y3="0.096986"
                                 z3="1.289198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.986859"
                                 y3="-0.071062"
                                 z3="-1.277694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.989037"
                                 y3="-0.173636"
                                 z3="1.272023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.657441"
                                 y3="0.44204"
                                 z3="0.019205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.971651"
                                 y3="-0.645027"
                                 z3="-0.024498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.815109"
                                 y3="0.710594"
                                 z3="0.033856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.608336"
                                 y3="-1.282346"
                                 z3="-0.048861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.340626"
                                 y3="1.02885"
                                 z3="0.047011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.29272"
                                 y3="-1.359097"
                                 z3="-0.046582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.940588"
                                 y3="1.704294"
                                 z3="0.061549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.42836"
                                 y3="-0.376066"
                                 z3="0.349843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.267891"
                                 y3="1.005122"
                                 z3="-0.340717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.933189"
                                 y3="-1.526299"
                                 z3="-0.057386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.275639"
                                 y3="1.28991"
                                 z3="-1.271492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.992014"
                                 y3="-0.220866"
                                 z3="-2.180404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995322"
                                 y3="-0.394175"
                                 z3="2.162773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.279119"
                                 y3="1.184198"
                                 z3="1.376834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.445556"
                                 y3="0.408336"
                                 z3="-2.163699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.167446"
                                 y3="-1.161942"
                                 z3="-1.374791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.169925"
                                 y3="-1.268678"
                                 z3="1.281005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.449075"
                                 y3="0.233344"
                                 z3="2.192857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.738866"
                                 y3="0.205074"
                                 z3="0.008638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.568558"
                                 y3="1.546889"
                                 z3="0.06386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.473088"
                                 y3="-1.771506"
                                 z3="-1.06068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.266282"
                                 y3="-2.235003"
                                 z3="0.62922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.024666"
                                 y3="2.140101"
                                 z3="1.078399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.716582"
                                 y3="2.555952"
                                 z3="-0.608627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.409057"
                                 y3="-0.81578"
                                 z3="0.090775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.417919"
                                 y3="-0.233112"
                                 z3="1.44871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.124267"
                                 y3="1.656189"
                                 z3="-0.08575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.284545"
                                 y3="0.863232"
                                 z3="-1.439604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.704976 0.000000 2.383236 2.390599 0.000000 2.977749 3.052155 1.482135 0.000000 4.056182 3.293335 2.507476 1.549872 0.000000 4.056269 3.295998 2.507706 1.549615 2.562427 0.000000 5.087586 4.607183 3.865797 2.544393 1.547782 2.988765 0.000000 5.087531 4.609456 3.866089 2.544451 2.989335 1.547807 2.551781 0.000000 5.786767 4.781497 4.367811 2.979120 2.557312 2.556952 1.547547 1.547699 0.000000 2.488926 3.553274 2.350701 3.785539 4.683249 4.686336 6.115862 6.118249 6.717774 0.000000 3.549341 2.485195 2.346901 3.796699 4.501763 4.502575 5.999498 6.000253 6.478136 1.365877 0.000000 1.258066 3.544536 1.426056 2.563673 3.622498 3.624830 4.908467 4.910174 5.541349 1.505123 2.331299 0.000000 3.537967 1.259477 1.421507 2.594548 3.207075 3.206850 4.657443 4.657533 5.032474 2.338208 1.508496 2.328623 0.000000 3.186122 4.963342 3.807797 5.185131 6.087380 6.087509 7.494460 7.494533 8.151901 1.501868 2.544293 2.685482 3.798145 0.000000 4.961541 3.172806 3.802828 5.204193 5.765283 5.771721 7.275643 7.280904 7.702280 2.542746 1.501635 3.790990 2.686305 3.085459 0.000000 4.648504 5.285685 4.783953 6.246584 7.102725 6.973299 8.576585 8.470181 9.128549 2.499578 2.847764 3.946250 4.333020 1.553442 2.573807 0.000000 5.288717 4.634583 4.779252 6.250008 6.842413 6.986804 8.377171 8.495132 8.950316 2.845296 2.498638 4.325510 3.946429 2.574298 1.553188 1.552516 0.000000 2.457938 4.082614 2.062224 1.109317 2.175372 2.175166 2.797218 2.797059 3.361811 4.003186 4.365977 2.553221 3.421976 5.228594 5.848468 6.477513 6.703862 0.000000 4.747162 2.633074 2.761868 2.177942 1.106389 2.831276 2.186448 3.398112 2.838620 4.830988 4.332870 4.053226 2.941334 6.286833 5.399790 7.095619 6.615530 3.085832 0.000000 3.862690 3.750233 2.732442 2.184600 1.106861 3.516112 2.194705 3.988681 3.518838 4.531940 4.501639 3.525909 3.458956 5.811814 5.750057 6.902713 6.638819 2.492954 1.785780 0.000000 3.862868 3.753591 2.732483 2.184290 3.516119 1.106855 3.988413 2.194760 3.518667 4.536954 4.502465 3.529760 3.458049 5.811687 5.760375 6.674633 6.888638 2.492924 3.835218 4.346634 0.000000 4.748062 2.637224 2.762967 2.178125 2.831148 1.106493 3.396847 2.185982 2.837318 4.835167 4.334812 4.056334 2.942045 6.288072 5.407940 6.962716 6.770923 3.086009 2.650437 3.835437 1.785918 0.000000 5.957441 5.118824 4.681169 3.504080 2.184276 3.992665 1.106901 3.514440 2.193422 6.845897 6.642028 5.733478 5.308466 8.215042 7.822171 9.256326 8.922084 3.806751 2.506341 2.532991 5.036470 4.222651 0.000000 4.856760 5.382710 4.173737 2.822490 2.183950 3.402864 1.109982 2.830937 2.180844 6.307059 6.425079 4.957891 5.209972 7.580045 7.797597 8.802263 8.770427 2.619201 3.098578 2.503425 4.221604 4.079411 1.779184 0.000000 4.856959 5.384858 4.174229 2.822753 3.403382 2.184330 2.831031 1.109918 2.180909 6.309694 6.426005 4.959890 5.210225 7.580352 7.802886 8.694500 8.888020 2.619284 4.080433 4.221676 2.504230 3.098537 3.841137 2.657941 0.000000 5.957311 5.122034 4.681413 3.504029 3.993181 2.184280 3.514404 1.106889 2.193566 6.849374 6.642971 5.735854 5.308364 8.215007 7.830280 9.087185 9.110441 3.806524 4.223964 5.036751 2.532901 2.505739 4.360071 3.841126 1.779176 0.000000 6.639248 5.878071 5.415570 3.981626 3.517071 3.516904 2.190989 2.191225 1.107134 7.757309 7.570914 6.519410 6.135170 9.166200 8.808143 10.189536 10.044766 4.181530 3.848317 4.360301 4.360450 3.847141 2.536339 2.500394 2.500487 2.536764 0.000000 6.352736 4.414065 4.582764 3.393809 2.833996 2.833358 2.180804 2.180758 1.109317 6.898307 6.438284 5.900636 4.936471 8.381924 7.510796 9.204568 8.862281 4.050229 2.665836 3.847110 3.846389 2.664015 2.504686 3.093278 3.093180 2.504457 1.781330 0.000000 3.377907 5.505157 4.250664 5.549284 6.258219 6.654028 7.654372 7.979850 8.495378 2.144048 3.179265 3.077314 4.345260 1.109509 3.691090 2.202129 2.976529 5.504049 6.516485 5.790130 6.495475 6.911262 8.286935 7.671244 8.009493 8.795772 9.482110 8.771796 0.000000 3.045437 5.627478 4.180079 5.425104 6.508610 6.222803 7.805576 7.569814 8.385945 2.152078 3.337200 2.903796 4.421670 1.106625 3.993293 2.210005 3.527380 5.292277 6.837442 6.292886 5.781428 6.557541 8.617430 7.773534 7.527004 8.250118 9.350498 8.718203 1.764472 0.000000 5.502421 3.371662 4.248891 5.578618 6.276948 5.861488 7.720226 7.388024 7.938518 3.175242 2.144199 4.338491 3.082646 3.685353 1.109496 2.971910 2.201744 6.269994 5.859867 6.431255 5.727015 5.397494 8.325528 8.285415 7.963853 7.793237 9.038153 7.683635 4.480783 4.404734 0.000000 5.624040 3.022220 4.171701 5.450482 5.728798 6.041423 7.230834 7.480161 7.696688 3.338023 2.151925 4.414812 2.899494 3.996929 1.106632 3.527830 2.209844 6.212005 5.192737 5.687889 6.211758 5.548043 7.637193 7.861271 8.100770 8.036757 8.797854 7.385371 4.416282 4.978723 1.764625 0.000000 5.365060 6.351048 5.780688 7.227849 8.053179 8.017031 9.524208 9.493780 10.145029 3.443574 3.905063 4.825360 5.393845 2.189279 3.527743 1.105545 2.191833 7.378033 8.083579 7.764537 7.700373 8.047478 10.183050 9.694180 9.663263 10.134208 11.194869 10.253572 2.446883 2.625947 3.924023 4.371174 0.000000 4.933298 5.377510 4.974659 6.397619 7.411536 6.892845 8.837411 8.409023 9.212029 2.885177 3.109182 4.225700 4.492397 2.183991 2.803617 1.108175 2.181234 6.654115 7.383957 7.365994 6.454881 6.845747 9.592818 9.085339 8.651682 8.910383 10.267722 9.265149 3.091343 2.450592 2.776765 3.860837 1.779281 0.000000 6.356126 5.349767 5.777252 7.237795 7.816176 7.868998 9.349691 9.393834 9.857331 3.903631 3.443687 5.387947 4.826427 3.528179 2.189170 2.191824 1.105566 7.741881 7.503249 7.651952 7.742634 7.561220 9.872007 9.794867 9.838946 9.943109 10.960032 9.694596 3.927592 4.370888 2.449028 2.622960 2.494574 2.534354 0.000000 5.373422 4.912095 4.961405 6.388025 6.782123 7.320664 8.325577 8.768134 9.069985 3.102716 2.879669 4.477966 4.218050 2.804099 2.183361 2.181436 1.108134 6.802985 6.576194 6.412429 7.348123 7.149617 8.771881 8.691471 9.133718 9.479855 10.148859 9.005844 2.782784 3.862117 3.091606 2.452414 2.534890 3.092267 1.779560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1331408 0.2513549 0.2269911</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8913 LenP2D= 29238.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 208 RedAO= T EigKep= 7.80D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36.</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">-748.712324365744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.636776694085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075547671659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.019273856201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382497162115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.046695690513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027421834312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.123341792727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076646102214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130271071889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006929279162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130749383159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478311271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130783775536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034392377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864030475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080254939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130861403544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002626931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864766389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003362846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864712696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864811623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864818143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864818279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864818378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.130864818341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-749.130864818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.459056641646e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.218991368659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.486961898870e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.95205241e-01 2.08444859e-01 6.63188612e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013478464 -0.079540159 -0.002386634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032088546 0.075224315 0.002237256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001156047 -0.004454527 -0.000182701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013411835 0.000683007 0.000121289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979739 0.001567840 -0.004789521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001020771 0.001188739 0.004789063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004686752 0.001718666 -0.007003077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004648001 0.001207029 0.007195628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007082915 0.001368974 -0.000006556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006378570 -0.014068948 -0.001498768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010392613 0.010979968 0.001418498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007324658 0.090055415 0.002404501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029900269 -0.086755540 -0.002296987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008026248 -0.010140291 -0.000367464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005012566 0.012025785 0.000476041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007176584 -0.003090334 0.002945474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006219232 0.004698838 -0.002921981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003169336 0.009533030 0.000313945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000874556 -0.002296157 0.002323127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249254 -0.002356074 -0.000242676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001247111 -0.002369923 0.000070815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908564 -0.002127764 -0.002479681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360879 0.000345722 -0.000822324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133178 -0.001943330 0.001134234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121018 -0.001834974 -0.001266469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365308 0.000282267 0.000852670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001473684 -0.000479811 -0.000015699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516598 0.000889679 0.000040251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030800 0.000174134 0.001418668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799875 0.001220954 -0.001869435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102567 -0.000181491 -0.001428327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435201 -0.001383934 0.001839471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210167 0.000040803 -0.000126766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059190 0.000709532 0.000324131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204916 0.000062138 0.000120981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000867686 -0.000953578 -0.000320980</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090055415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017045471</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142528469752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142553804062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025334310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142552134641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001669421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554144567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002009926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554162218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554171108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554175758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554175776</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">-749.142554175783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-749.142554176</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.453615867593e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.200520453367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.478010884574e+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=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.766889 -18.765049 -14.043832 -10.019042 -10.018981 -9.939918 -9.933515 -9.932998 -9.914774 -9.914665 -9.907391 -9.907306 -9.889594 -9.889581 -9.888969 -9.888937 -9.887023 -0.979810 -0.962872 -0.878789 -0.788316 -0.750851 -0.712608 -0.694079 -0.666995 -0.663067 -0.604034 -0.596767 -0.557832 -0.548546 -0.546656 -0.503456 -0.499150 -0.481400 -0.442020 -0.433036 -0.414944 -0.412913 -0.405936 -0.396199 -0.389359 -0.385795 -0.376867 -0.373049 -0.366593 -0.364459 -0.351477 -0.347459 -0.346478 -0.333703 -0.329435 -0.305529 -0.299122 -0.297807 -0.296429 -0.295944 -0.277976 -0.268711 -0.267224 -0.248473 -0.233957 -0.220898 -0.217113 -0.121944 0.004200 0.024871 0.076915 0.089471 0.094025 0.095777 0.103815 0.105334 0.105709 0.116032 0.118915 0.126263 0.134853 0.137857 0.139646 0.151036 0.160450 0.163284 0.168096 0.174735 0.175510 0.182305 0.184261 0.186358 0.192037 0.195233 0.199585 0.206354 0.210979 0.211782 0.214244 0.215568 0.226256 0.230556 0.240252 0.246983 0.252921 0.259074 0.271319 0.277190 0.280678 0.289888 0.295397 0.299087 0.309312 0.311491 0.322137 0.332395 0.337178 0.350007 0.352923 0.359016 0.366771 0.374894 0.384835 0.391626 0.404544 0.411250 0.414251 0.427759 0.436990 0.443626 0.454102 0.458714 0.469310 0.475639 0.477605 0.483003 0.499317 0.501611 0.514674 0.523748 0.531532 0.557567 0.580681 0.587171 0.598884 0.646103 0.656842 0.682077 0.699027 0.714515 0.741020 0.746465 0.760658 0.788056 0.809519 0.835333 0.839500 0.848729 0.881003 0.893080 0.905602 0.937415 0.955179 0.959671 0.965938 0.970364 0.998994 1.009613 1.025403 1.049699 1.063849 1.081093 1.092829 1.104650 1.112667 1.116379 1.119952 1.132047 1.151999 1.162863 1.185235 1.190887 1.192636 1.213425 1.243758 1.261048 1.264389 1.350386 1.392672 1.401888 1.424723 1.443612 1.573445 1.679100 1.726173 22.320577 22.487444 22.529335 22.543774 22.590952 22.593781 22.601610 22.602679 22.656531 22.666390 22.674357 22.675531 22.683861 22.777306 31.534417 41.535502 41.555768</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1932S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T04:53:00.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C 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 H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.202367 -0.203409 -0.275776 0.021329 -0.432886 -0.432764 -0.393842 -0.394281 -0.393533 0.129125 0.131407 0.059664 0.088018 -0.495063 -0.496148 -0.414872 -0.414624 0.229096 0.235180 0.207227 0.207390 0.234874 0.201266 0.194423 0.194476 0.201276 0.200023 0.197682 0.233744 0.247499 0.233790 0.247885 0.215782 0.211469 0.215426 0.211515</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.68401583e-01 1.67667427e-01 4.60969141e-03</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9531 0.4262 0.0117</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9991</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4315 -0.0807 -0.5431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.5869 -15.4657 -0.1212 -2.4315 -0.0807 -0.5431</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.0673 2.9693 -0.6968 -12.0319 -2.8467 -0.4351 -5.0141 -2.3948 0.2878 -1.1810</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5155.1226 -1035.7970 -444.5252 13.8438 1.9616 -5.1671 -6.9682 0.5011 3.3932 -1007.1912 -959.3063 -222.4473 7.6129 -2.6545 9.7295</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">-749.1425542</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.262E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.134E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.5884743,-11.4983803,-0.090094,-1.807771,-0.0599796,-0.4038008</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7684016 0.1676674 0.0046097</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="-0.32065606"
                        y3="-2.50621143"
                        z3="-0.09494739">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004291 0.000000490 -0.000000759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008910 0.000013968 0.000017960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024285 0.000042897 0.000007907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020852 -0.000000406 0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009925 -0.000000740 0.000017020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022765 -0.000014372 -0.000023555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005215 0.000005454 0.000006782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010568 0.000008401 -0.000000682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004409 -0.000005006 0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001298 -0.000017711 0.000010229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020434 0.000017350 0.000013818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007631 -0.000014426 -0.000006351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002513 -0.000028731 -0.000036690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002036 0.000015970 0.000006927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004964 -0.000004484 -0.000035968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001055 -0.000007393 -0.000006386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011316 0.000006109 -0.000000778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014536 -0.000013274 0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004081 0.000003550 0.000002835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002636 -0.000001099 0.000008272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006066 -0.000001568 -0.000006490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005523 0.000009956 0.000000655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008389 0.000003218 0.000006717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004836 -0.000009701 -0.000000536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000371 -0.000008772 0.000002961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007471 0.000000109 -0.000000555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004420 0.000000686 0.000003108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000397 0.000013447 0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005477 -0.000015386 -0.000004500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008245 -0.000005041 -0.000009720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011773 0.000001120 0.000009636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003136 0.000005262 0.000020699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004030 -0.000005986 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002587 0.000002019 -0.000001560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003367 0.000005258 -0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000318 -0.000001168 -0.000002577</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.19826145"
                        y3="2.16646618"
                        z3="0.08837229"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.33987385"
                        y3="-0.21814564"
                        z3="-0.00401527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.80747249"
                        y3="-0.42501484"
                        z3="-0.01320652"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46291914"
                        y3="0.1994871"
                        z3="-1.27117718"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.46516878"
                        y3="0.09698572"
                        z3="1.28919821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.98685852"
                        y3="-0.07106158"
                        z3="-1.2776944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.989037"
                        y3="-0.17363557"
                        z3="1.27202305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6574412"
                        y3="0.44204009"
                        z3="0.01920522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.97165078"
                        y3="-0.64502723"
                        z3="-0.02449807"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81510914"
                        y3="0.71059423"
                        z3="0.03385582"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.60833602"
                        y3="-1.28234573"
                        z3="-0.04886133"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.34062635"
                        y3="1.02884986"
                        z3="0.04701052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.29271977"
                        y3="-1.35909722"
                        z3="-0.04658197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94058775"
                        y3="1.70429446"
                        z3="0.061549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.42835985"
                        y3="-0.37606646"
                        z3="0.34984333"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.26789118"
                        y3="1.00512225"
                        z3="-0.34071726"/>
                  <atom elementType="H"
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                        x3="1.93318922"
                        y3="-1.52629927"
                        z3="-0.05738598"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.27563909"
                        y3="1.28991019"
                        z3="-1.271492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99201442"
                        y3="-0.22086648"
                        z3="-2.18040357"/>
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                        id="a21"
                        x3="1.99532192"
                        y3="-0.3941748"
                        z3="2.16277277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27911895"
                        y3="1.18419833"
                        z3="1.3768338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.4455562"
                        y3="0.40833625"
                        z3="-2.16369876"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16744591"
                        y3="-1.16194204"
                        z3="-1.37479062"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.16992526"
                        y3="-1.26867751"
                        z3="1.28100482"/>
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                        id="a26"
                        x3="4.44907514"
                        y3="0.23334407"
                        z3="2.19285725"/>
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                        id="a27"
                        x3="5.73886641"
                        y3="0.20507408"
                        z3="0.00863813"/>
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                        id="a28"
                        x3="4.56855822"
                        y3="1.5468886"
                        z3="0.06386044"/>
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                        id="a29"
                        x3="-3.47308792"
                        y3="-1.77150608"
                        z3="-1.06068029"/>
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                        id="a30"
                        x3="-3.26628243"
                        y3="-2.23500302"
                        z3="0.62922019"/>
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                        id="a31"
                        x3="-3.02466573"
                        y3="2.14010129"
                        z3="1.07839885"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71658156"
                        y3="2.55595198"
                        z3="-0.60862658"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40905683"
                        y3="-0.81577997"
                        z3="0.09077539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.4179195"
                        y3="-0.23311177"
                        z3="1.44870973"/>
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                        id="a35"
                        x3="-5.1242667"
                        y3="1.65618919"
                        z3="-0.08574978"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2845446"
                        y3="0.86323175"
                        z3="-1.43960383"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185952</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO2)]</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="-0.32066"
                        y3="-2.50621"
                        z3="-0.09495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.19826"
                        y3="2.16647"
                        z3="0.08837"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.33987"
                        y3="-0.21815"
                        z3="-0.00402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.80747"
                        y3="-0.42502"
                        z3="-0.01321"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.46292"
                        y3="0.19949"
                        z3="-1.27118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.46517"
                        y3="0.09699"
                        z3="1.2892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.98686"
                        y3="-0.07106"
                        z3="-1.27769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.98904"
                        y3="-0.17364"
                        z3="1.27202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.65744"
                        y3="0.44204"
                        z3="0.01921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.97165"
                        y3="-0.64503"
                        z3="-0.0245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81511"
                        y3="0.71059"
                        z3="0.03386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.60834"
                        y3="-1.28235"
                        z3="-0.04886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.34063"
                        y3="1.02885"
                        z3="0.04701"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.29272"
                        y3="-1.3591"
                        z3="-0.04658"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94059"
                        y3="1.70429"
                        z3="0.06155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.42836"
                        y3="-0.37607"
                        z3="0.34984"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.26789"
                        y3="1.00512"
                        z3="-0.34072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93319"
                        y3="-1.5263"
                        z3="-0.05739"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.27564"
                        y3="1.28991"
                        z3="-1.27149"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.99201"
                        y3="-0.22087"
                        z3="-2.1804"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99532"
                        y3="-0.39418"
                        z3="2.16277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27912"
                        y3="1.1842"
                        z3="1.37683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.44556"
                        y3="0.40834"
                        z3="-2.1637"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16745"
                        y3="-1.16194"
                        z3="-1.37479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.16993"
                        y3="-1.26868"
                        z3="1.28101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.44908"
                        y3="0.23334"
                        z3="2.19286"/>
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                        id="a27"
                        x3="5.73887"
                        y3="0.20507"
                        z3="0.00864"/>
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                        id="a28"
                        x3="4.56856"
                        y3="1.54689"
                        z3="0.06386"/>
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                        id="a29"
                        x3="-3.47309"
                        y3="-1.77151"
                        z3="-1.06068"/>
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                        id="a30"
                        x3="-3.26628"
                        y3="-2.2350"
                        z3="0.62922"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.02467"
                        y3="2.1401"
                        z3="1.0784"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.71658"
                        y3="2.55595"
                        z3="-0.60863"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.40906"
                        y3="-0.81578"
                        z3="0.09078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.41792"
                        y3="-0.23311"
                        z3="1.44871"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.12427"
                        y3="1.65619"
                        z3="-0.08575"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28455"
                        y3="0.86323"
                        z3="-1.4396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 19 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5890.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=000185952-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">000185952</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000042 0.000012 0.011160 0.003730</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">-3.566949e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1228.0054769793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-0.320656"
                                 y3="-2.506211"
                                 z3="-0.094947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.198261"
                                 y3="2.166466"
                                 z3="0.088372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.339874"
                                 y3="-0.218146"
                                 z3="-0.004015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.807472"
                                 y3="-0.425015"
                                 z3="-0.013207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462919"
                                 y3="0.199487"
                                 z3="-1.271177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.465169"
                                 y3="0.096986"
                                 z3="1.289198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.986859"
                                 y3="-0.071062"
                                 z3="-1.277694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.989037"
                                 y3="-0.173636"
                                 z3="1.272023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.657441"
                                 y3="0.44204"
                                 z3="0.019205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.971651"
                                 y3="-0.645027"
                                 z3="-0.024498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.815109"
                                 y3="0.710594"
                                 z3="0.033856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.608336"
                                 y3="-1.282346"
                                 z3="-0.048861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.340626"
                                 y3="1.02885"
                                 z3="0.047011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.29272"
                                 y3="-1.359097"
                                 z3="-0.046582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.940588"
                                 y3="1.704294"
                                 z3="0.061549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.42836"
                                 y3="-0.376066"
                                 z3="0.349843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.267891"
                                 y3="1.005122"
                                 z3="-0.340717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.933189"
                                 y3="-1.526299"
                                 z3="-0.057386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.275639"
                                 y3="1.28991"
                                 z3="-1.271492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.992014"
                                 y3="-0.220866"
                                 z3="-2.180404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995322"
                                 y3="-0.394175"
                                 z3="2.162773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.279119"
                                 y3="1.184198"
                                 z3="1.376834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.445556"
                                 y3="0.408336"
                                 z3="-2.163699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.167446"
                                 y3="-1.161942"
                                 z3="-1.374791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.169925"
                                 y3="-1.268678"
                                 z3="1.281005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.449075"
                                 y3="0.233344"
                                 z3="2.192857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.738866"
                                 y3="0.205074"
                                 z3="0.008638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.568558"
                                 y3="1.546889"
                                 z3="0.06386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.473088"
                                 y3="-1.771506"
                                 z3="-1.06068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.266282"
                                 y3="-2.235003"
                                 z3="0.62922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.024666"
                                 y3="2.140101"
                                 z3="1.078399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.716582"
                                 y3="2.555952"
                                 z3="-0.608627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.409057"
                                 y3="-0.81578"
                                 z3="0.090775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.417919"
                                 y3="-0.233112"
                                 z3="1.44871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.124267"
                                 y3="1.656189"
                                 z3="-0.08575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.284545"
                                 y3="0.863232"
                                 z3="-1.439604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.704975 0.000000 2.383235 2.390599 0.000000 2.977749 3.052155 1.482135 0.000000 4.056182 3.293335 2.507476 1.549872 0.000000 4.056268 3.295998 2.507706 1.549616 2.562427 0.000000 5.087586 4.607184 3.865798 2.544393 1.547783 2.988765 0.000000 5.087531 4.609457 3.866089 2.544451 2.989335 1.547806 2.551780 0.000000 5.786766 4.781497 4.367811 2.979120 2.557312 2.556952 1.547547 1.547700 0.000000 2.488926 3.553273 2.350701 3.785539 4.683249 4.686337 6.115863 6.118250 6.717774 0.000000 3.549340 2.485195 2.346901 3.796698 4.501762 4.502575 5.999498 6.000253 6.478135 1.365877 0.000000 1.258066 3.544536 1.426056 2.563672 3.622498 3.624830 4.908468 4.910174 5.541349 1.505124 2.331299 0.000000 3.537967 1.259476 1.421507 2.594547 3.207075 3.206850 4.657443 4.657532 5.032474 2.338209 1.508496 2.328623 0.000000 3.186122 4.963341 3.807797 5.185131 6.087380 6.087509 7.494461 7.494533 8.151901 1.501868 2.544293 2.685482 3.798146 0.000000 4.961541 3.172806 3.802829 5.204192 5.765283 5.771722 7.275643 7.280905 7.702280 2.542745 1.501636 3.790990 2.686306 3.085458 0.000000 4.648504 5.285684 4.783953 6.246583 7.102724 6.973300 8.576585 8.470181 9.128549 2.499578 2.847764 3.946250 4.333020 1.553442 2.573806 0.000000 5.288717 4.634582 4.779252 6.250007 6.842412 6.986804 8.377171 8.495132 8.950316 2.845295 2.498638 4.325510 3.946430 2.574297 1.553188 1.552515 0.000000 2.457937 4.082614 2.062223 1.109316 2.175371 2.175166 2.797218 2.797059 3.361811 4.003186 4.365977 2.553221 3.421976 5.228594 5.848468 6.477513 6.703862 0.000000 4.747161 2.633074 2.761868 2.177942 1.106389 2.831276 2.186449 3.398112 2.838620 4.830988 4.332870 4.053226 2.941334 6.286833 5.399790 7.095619 6.615530 3.085832 0.000000 3.862690 3.750233 2.732443 2.184600 1.106861 3.516112 2.194706 3.988682 3.518839 4.531940 4.501639 3.525909 3.458956 5.811814 5.750057 6.902712 6.638818 2.492954 1.785779 0.000000 3.862868 3.753592 2.732483 2.184291 3.516119 1.106855 3.988413 2.194760 3.518667 4.536954 4.502464 3.529760 3.458049 5.811688 5.760375 6.674634 6.888638 2.492924 3.835218 4.346635 0.000000 4.748061 2.637225 2.762966 2.178126 2.831148 1.106492 3.396847 2.185982 2.837317 4.835167 4.334812 4.056334 2.942045 6.288072 5.407940 6.962716 6.770922 3.086009 2.650437 3.835437 1.785918 0.000000 5.957440 5.118824 4.681169 3.504080 2.184276 3.992664 1.106901 3.514440 2.193422 6.845897 6.642028 5.733478 5.308466 8.215042 7.822171 9.256326 8.922084 3.806751 2.506341 2.532991 5.036470 4.222651 0.000000 4.856760 5.382711 4.173738 2.822490 2.183950 3.402864 1.109981 2.830937 2.180843 6.307060 6.425079 4.957891 5.209972 7.580045 7.797598 8.802264 8.770427 2.619201 3.098578 2.503426 4.221605 4.079411 1.779184 0.000000 4.856959 5.384859 4.174229 2.822753 3.403382 2.184330 2.831031 1.109918 2.180910 6.309694 6.426004 4.959890 5.210225 7.580352 7.802886 8.694500 8.888019 2.619284 4.080433 4.221677 2.504230 3.098537 3.841137 2.657941 0.000000 5.957310 5.122035 4.681412 3.504029 3.993181 2.184279 3.514403 1.106889 2.193566 6.849374 6.642970 5.735854 5.308363 8.215007 7.830280 9.087185 9.110441 3.806523 4.223964 5.036752 2.532901 2.505739 4.360070 3.841126 1.779176 0.000000 6.639247 5.878071 5.415569 3.981626 3.517071 3.516903 2.190988 2.191224 1.107133 7.757309 7.570913 6.519409 6.135169 9.166200 8.808143 10.189535 10.044765 4.181530 3.848317 4.360302 4.360449 3.847141 2.536339 2.500394 2.500488 2.536764 0.000000 6.352736 4.414065 4.582764 3.393809 2.833996 2.833358 2.180804 2.180759 1.109318 6.898307 6.438283 5.900636 4.936470 8.381924 7.510796 9.204568 8.862281 4.050229 2.665836 3.847110 3.846389 2.664015 2.504686 3.093279 3.093181 2.504457 1.781330 0.000000 3.377908 5.505156 4.250664 5.549284 6.258219 6.654028 7.654372 7.979850 8.495378 2.144048 3.179265 3.077314 4.345261 1.109508 3.691089 2.202129 2.976528 5.504049 6.516485 5.790130 6.495475 6.911262 8.286935 7.671245 8.009493 8.795771 9.482110 8.771796 0.000000 3.045437 5.627478 4.180079 5.425104 6.508609 6.222803 7.805576 7.569814 8.385944 2.152078 3.337200 2.903795 4.421670 1.106625 3.993293 2.210005 3.527380 5.292276 6.837441 6.292886 5.781428 6.557540 8.617429 7.773534 7.527004 8.250117 9.350497 8.718203 1.764472 0.000000 5.502420 3.371662 4.248891 5.578618 6.276948 5.861488 7.720227 7.388024 7.938518 3.175242 2.144199 4.338492 3.082647 3.685352 1.109496 2.971910 2.201744 6.269994 5.859867 6.431255 5.727015 5.397495 8.325529 8.285415 7.963854 7.793237 9.038153 7.683635 4.480782 4.404733 0.000000 5.624040 3.022220 4.171702 5.450482 5.728798 6.041423 7.230835 7.480162 7.696688 3.338023 2.151926 4.414813 2.899495 3.996929 1.106633 3.527829 2.209844 6.212005 5.192738 5.687889 6.211759 5.548044 7.637193 7.861271 8.100770 8.036757 8.797855 7.385371 4.416282 4.978723 1.764626 0.000000 5.365061 6.351048 5.780688 7.227849 8.053179 8.017032 9.524209 9.493780 10.145029 3.443574 3.905063 4.825361 5.393845 2.189279 3.527742 1.105546 2.191832 7.378033 8.083579 7.764537 7.700374 8.047478 10.183050 9.694180 9.663263 10.134208 11.194868 10.253572 2.446883 2.625948 3.924023 4.371174 0.000000 4.933297 5.377510 4.974659 6.397618 7.411536 6.892845 8.837411 8.409023 9.212029 2.885176 3.109182 4.225699 4.492397 2.183990 2.803616 1.108176 2.181234 6.654114 7.383957 7.365993 6.454881 6.845747 9.592817 9.085338 8.651681 8.910383 10.267721 9.265149 3.091343 2.450592 2.776765 3.860837 1.779282 0.000000 6.356126 5.349767 5.777253 7.237795 7.816176 7.868998 9.349692 9.393834 9.857332 3.903631 3.443687 5.387948 4.826427 3.528179 2.189170 2.191823 1.105566 7.741881 7.503250 7.651952 7.742635 7.561220 9.872007 9.794867 9.838947 9.943109 10.960032 9.694596 3.927591 4.370888 2.449028 2.622960 2.494574 2.534355 0.000000 5.373422 4.912095 4.961406 6.388025 6.782123 7.320665 8.325578 8.768134 9.069986 3.102716 2.879670 4.477966 4.218051 2.804099 2.183361 2.181436 1.108135 6.802985 6.576194 6.412429 7.348124 7.149617 8.771882 8.691472 9.133719 9.479855 10.148859 9.005844 2.782785 3.862118 3.091606 2.452413 2.534890 3.092267 1.779560 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO2</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="0.352758"
                                 y3="2.534734"
                                 z3="-0.100314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.138706"
                                 y3="-2.140696"
                                 z3="0.08839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.294323"
                                 y3="0.242933"
                                 z3="-0.00679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.76311"
                                 y3="0.441161"
                                 z3="-0.016384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.414728"
                                 y3="-0.188647"
                                 z3="-1.273698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.41788"
                                 y3="-0.08318"
                                 z3="1.286555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.940231"
                                 y3="0.072932"
                                 z3="-1.280698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.94331"
                                 y3="0.17846"
                                 z3="1.268897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.607937"
                                 y3="-0.442593"
                                 z3="0.016724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.014656"
                                 y3="0.68337"
                                 z3="-0.027515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.866078"
                                 y3="-0.673079"
                                 z3="0.032401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.647621"
                                 y3="1.312636"
                                 z3="-0.052771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.393489"
                                 y3="-0.999981"
                                 z3="0.045764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.331507"
                                 y3="1.405167"
                                 z3="-0.050285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.997375"
                                 y3="-1.660113"
                                 z3="0.061375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.472859"
                                 y3="0.42929"
                                 z3="0.34741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.320593"
                                 y3="-0.95362"
                                 z3="-0.341559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.895293"
                                 y3="1.541635"
                                 z3="-0.06186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.221042"
                                 y3="-1.27795"
                                 z3="-1.272722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.946195"
                                 y3="0.233408"
                                 z3="-2.183362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.95103"
                                 y3="0.411751"
                                 z3="2.159609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.225453"
                                 y3="-1.169177"
                                 z3="1.375478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.395998"
                                 y3="-0.410185"
                                 z3="-2.166195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.127216"
                                 y3="1.162618"
                                 z3="-1.379086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.130633"
                                 y3="1.272429"
                                 z3="1.276584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.401056"
                                 y3="-0.230145"
                                 z3="2.190154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.690735"
                                 y3="-0.2120"
                                 z3="0.005761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.512567"
                                 y3="-1.546847"
                                 z3="0.062675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.509567"
                                 y3="1.817448"
                                 z3="-1.064843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.299842"
                                 y3="2.281688"
                                 z3="0.624493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.083894"
                                 y3="-2.094234"
                                 z3="1.078741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.778457"
                                 y3="-2.513853"
                                 z3="-0.607833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.450985"
                                 y3="0.874459"
                                 z3="0.087938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.46313"
                                 y3="0.287557"
                                 z3="1.446441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.180751"
                                 y3="-1.599345"
                                 z3="-0.085739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.336541"
                                 y3="-0.812914"
                                 z3="-1.440609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 19 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1331411 0.2513549 0.2269911</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= 9870 NPrTT= 49869 LenC2= 8913 LenP2D= 29238.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 208 RedAO= T EigKep= 7.80D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36.</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">-748.723933053178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-748.567215503969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.156717549209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.015774583163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448559079194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.088389121054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072614537891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.132683549574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044294428520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142000445028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009316895454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142386646184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386201156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142413013160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026366976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142414076909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001063748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554950633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140873725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142554950018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555200754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555381758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555393136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555394478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555394706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555394771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.142555394819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-749.142555395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.453615861188e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.200520546662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.478010928169e+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=240953534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151258 IEndB=      151258 NGot=   939524096 MDV=   703135123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135123 LenY=   703091418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523524 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=240812855.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 4.94D+02 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 2.97D+02 2.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 8.67D-01 7.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 3.71D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 3.68D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 3.83D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 1.02D-15 2.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 with 111 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 155.93 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">191.085 3.371 162.279 -0.134 -1.610 114.421</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">254.368 19.775 424.537 -1.015 -11.910 186.423</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">PT2446.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T05:05:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.76689 -18.76505 -14.04383 -10.01904 -10.01898 -9.93992 -9.93351 -9.93300 -9.91477 -9.91466 -9.90739 -9.90731 -9.88959 -9.88958 -9.88897 -9.88894 -9.88702 -0.97981 -0.96287 -0.87879 -0.78832 -0.75085 -0.71261 -0.69408 -0.66699 -0.66307 -0.60403 -0.59677 -0.55783 -0.54855 -0.54666 -0.50346 -0.49915 -0.48140 -0.44202 -0.43304 -0.41494 -0.41291 -0.40594 -0.39620 -0.38936 -0.38580 -0.37687 -0.37305 -0.36659 -0.36446 -0.35148 -0.34746 -0.34648 -0.33370 -0.32944 -0.30553 -0.29912 -0.29781 -0.29643 -0.29594 -0.27798 -0.26871 -0.26722 -0.24847 -0.23396 -0.22090 -0.21711</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.12194 0.00420 0.02487 0.07691 0.08947 0.09403 0.09578 0.10382 0.10533 0.10571 0.11603 0.11891 0.12626 0.13485 0.13786 0.13965 0.15104 0.16045 0.16328 0.16810 0.17474 0.17551 0.18231 0.18426 0.18636 0.19204 0.19523 0.19958 0.20635 0.21098 0.21178 0.21424 0.21557 0.22626 0.23056 0.24025 0.24698 0.25292 0.25907 0.27132 0.27719 0.28068 0.28989 0.29540 0.29909 0.30931 0.31149 0.32214 0.33240 0.33718 0.35001 0.35292 0.35902 0.36677 0.37489 0.38484 0.39163 0.40454 0.41125 0.41425 0.42776 0.43699 0.44363 0.45410 0.45871 0.46931 0.47564 0.47760 0.48300 0.49932 0.50161 0.51467 0.52375 0.53153 0.55757 0.58068 0.58717 0.59888 0.64610 0.65684 0.68208 0.69903 0.71452 0.74102 0.74646 0.76066 0.78806 0.80952 0.83533 0.83950 0.84873 0.88100 0.89308 0.90560 0.93742 0.95518 0.95967 0.96594 0.97036 0.99899 1.00961 1.02540 1.04970 1.06385 1.08109 1.09283 1.10465 1.11267 1.11638 1.11995 1.13205 1.15200 1.16286 1.18523 1.19089 1.19264 1.21342 1.24376 1.26105 1.26439 1.35039 1.39267 1.40189 1.42472 1.44361 1.57345 1.67910 1.72617 22.32058 22.48744 22.52934 22.54377 22.59095 22.59378 22.60161 22.60268 22.65653 22.66639 22.67436 22.67553 22.68386 22.77731 31.53442 41.53550 41.55577</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.202368 -0.203407 -0.275766 0.021310 -0.432879 -0.432764 -0.393851 -0.394287 -0.393524 0.129114 0.131407 0.059670 0.088010 -0.495042 -0.496135 -0.414911 -0.414605 0.229100 0.235181 0.207226 0.207389 0.234875 0.201267 0.194425 0.194478 0.201277 0.200023 0.197679 0.233740 0.247497 0.233788 0.247883 0.215787 0.211477 0.215425 0.211511</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.202368 -0.203407 -0.275766 0.250410 0.009528 0.009500 0.001841 0.001468 0.004177 0.129114 0.131407 0.059670 0.088010 -0.013804 -0.014465 0.012353 0.012332</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">7.69365043e-01 -1.63140454e-01 4.87788687e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91084507e+02 3.37148465e+00 1.62278610e+02 -1.34223527e-01 -1.60996561e+00 1.14421017e+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">-13.7994 -7.2538 -0.0009 -0.0007 0.0005 6.4949 33.3680 52.9743 64.3856</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">32.1349 52.9510 64.2039 106.8850 117.7318 149.1284 173.1037 216.1964 224.8936 230.7662 247.7424 276.5300 320.1289 326.6876 379.0179 426.8208 436.7843 439.3699 453.7879 469.7005 510.6313 539.8602 625.6373 646.3955 705.7755 731.6624 738.6718 783.1895 788.3159 817.3750 832.2478 845.4681 855.2336 884.9692 895.8262 897.6706 921.3863 928.8215 953.8273 996.2653 1046.3384 1052.4484 1056.5995 1074.0275 1076.3573 1078.1820 1088.6292 1111.1772 1122.7953 1146.2444 1162.0401 1195.8672 1196.1631 1228.2410 1229.3310 1250.2113 1258.7031 1264.4127 1265.5448 1308.5900 1327.3134 1330.2823 1332.4541 1335.0161 1337.4023 1339.6861 1340.7885 1347.7148 1351.6313 1375.5929 1384.6429 1447.7744 1452.7524 1461.8563 1464.1728 1468.0700 1470.1950 1472.1850 1472.5225 1481.9995 1607.2847 1662.8212 1675.1107 2967.0634 2967.6207 2971.5704 2972.9135 2973.0776 2985.8589 2987.3809 2988.5331 2988.9193 2994.2250 3029.5434 3030.0692 3031.3043 3031.9960 3039.8049 3051.5594 3052.3075 3058.5219 3060.0200</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.1002 3.3311 3.6151 2.8405 3.7014 7.9554 3.1157 1.7889 4.9892 6.2037 2.6349 1.9482 2.2613 3.2640 4.5392 3.1658 2.8589 3.4135 2.9685 2.0713 3.0799 3.0407 7.9376 3.4574 5.4519 5.0119 4.9258 2.5201 1.4352 1.7867 2.6952 1.9040 2.5550 2.0061 1.5951 1.5711 1.7239 3.0985 2.4569 2.4924 2.0065 3.4972 1.1689 3.7252 1.3167 1.9481 2.0810 2.6190 1.1488 1.6490 2.5065 2.5301 1.5755 1.5384 1.3723 1.3070 1.2801 1.3357 1.2806 1.3034 1.5287 1.3503 1.3599 2.5063 1.4886 1.3605 1.4764 1.7948 1.7270 1.5197 3.2134 1.1086 1.0752 1.0879 1.0867 1.0861 1.0910 1.0851 1.0889 1.0930 12.2860 12.3270 8.4982 1.0628 1.0636 1.0625 1.0649 1.0648 1.0661 1.0751 1.0609 1.0602 1.0700 1.0933 1.0981 1.0942 1.0946 1.1030 1.0983 1.1039 1.1040 1.1027</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0025 0.0055 0.0088 0.0191 0.0302 0.1042 0.0550 0.0493 0.1487 0.1946 0.0953 0.0878 0.1365 0.2052 0.3842 0.3398 0.3214 0.3882 0.3602 0.2692 0.4732 0.5221 1.8306 0.8511 1.6000 1.5808 1.5835 0.9108 0.5255 0.7033 1.0999 0.8019 1.1011 0.9257 0.7542 0.7459 0.8623 1.5749 1.3169 1.4575 1.2943 2.2823 0.7689 2.5318 0.8988 1.3343 1.4531 1.9052 0.8533 1.2765 1.9941 2.1318 1.3281 1.3674 1.2219 1.2037 1.1950 1.2582 1.2084 1.3150 1.5868 1.4079 1.4225 2.6319 1.5687 1.4387 1.5638 1.9207 1.8589 1.6942 3.6298 1.3690 1.3370 1.3698 1.3726 1.3791 1.3894 1.3856 1.3911 1.4144 18.7002 20.0817 14.0495 5.5125 5.5186 5.5276 5.5450 5.5454 5.5998 5.6528 5.5827 5.5803 5.6519 5.9123 5.9400 5.9241 5.9286 6.0049 6.0259 6.0595 6.0845 6.0835</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.7208 1.0641 0.6020 1.7523 0.1242 5.8455 1.1881 0.0019 1.7826 0.8023 1.6197 2.6390 4.0894 7.2558 0.1141 3.5820 0.7703 0.2288 3.6842 1.5296 1.0722 3.3645 6.8288 8.0179 17.5830 6.4742 0.9902 2.1163 0.4561 3.1155 0.7470 7.5296 6.1125 8.5247 11.3072 10.6465 0.0059 2.3893 14.0098 30.5378 1.7893 21.6011 0.9994 4.0092 0.7965 0.4273 1.8642 0.0908 1.6950 4.2258 6.0473 0.2668 0.1895 5.8961 3.1714 4.3942 0.9585 4.0873 4.6168 0.2451 33.5696 13.4669 1.4746 246.0022 3.4946 0.4069 0.6037 82.3769 23.6644 20.1447 2.2795 0.4102 33.1677 6.8635 3.7862 10.2802 11.1228 17.2546 8.4042 4.4260 424.8751 11.3902 23.6903 24.8758 46.6548 32.2049 19.3452 4.1436 29.9162 0.7191 23.8526 39.9210 28.6641 23.3408 77.0591 5.2483 59.4277 33.2895 56.0646 5.0684 51.0945 59.9227</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 7 6 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 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 6 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">15.99491 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 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 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">233.14158</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1592.68886 7180.05282 7950.71400</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00193 5.0E-5 0.00192 0.99998 0.00536 -6.0E-5 -0.00536 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05438 0.01206 0.01089</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.13314 0.25135 0.22699</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">803754.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">46.23 76.18 92.37 153.78 169.39 214.56 249.06 311.06 323.57 332.02 356.45 397.86 460.59 470.03 545.32 614.10 628.43 632.15 652.90 675.79 734.68 776.74 900.15 930.02 1015.45 1052.70 1062.78 1126.83 1134.21 1176.02 1197.42 1216.44 1230.49 1273.27 1288.89 1291.55 1325.67 1336.37 1372.34 1433.40 1505.45 1514.24 1520.21 1545.28 1548.64 1551.26 1566.29 1598.73 1615.45 1649.19 1671.91 1720.58 1721.01 1767.16 1768.73 1798.77 1810.99 1819.21 1820.83 1882.77 1909.71 1913.98 1917.10 1920.79 1924.22 1927.51 1929.09 1939.06 1944.69 1979.17 1992.19 2083.02 2090.18 2103.28 2106.62 2112.22 2115.28 2118.14 2118.63 2132.26 2312.52 2392.43 2410.11 4268.94 4269.74 4275.42 4277.35 4277.59 4295.98 4298.17 4299.83 4300.38 4308.02 4358.83 4359.59 4361.37 4362.36 4373.60 4390.51 4391.58 4400.53 4402.68</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.306134</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.321475</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.322419</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.263297</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-748.836421</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-748.821080</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-748.820136</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-748.879259</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">201.729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.787</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.435</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">42.241</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">32.875</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">199.951</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">49.319</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.693</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.704</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.325</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.137</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.683</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.402</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.991</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.919</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.873</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.747</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.555</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.309</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.276</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.749</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.515</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.043</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.390</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.837</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.799</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.384</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.353</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.317</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.738</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.226</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.566</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.505579e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.703789</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.369650</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105858e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.024725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.569857</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.139922e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.145885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.756593</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.341333e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.533179</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.043200</scalar>
                     </list>
                  </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">1.9555 -0.4147 0.0124</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9990</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.5158 -114.8275 -99.4358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2158 0.0776 0.5626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7439 -15.5678 -0.1761 -2.2158 0.0776 0.5626</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.2710 -11.9848 0.0371 6.5838 0.5147 -0.2058 0.3460 -0.2446 0.5994 -1.1594</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5148.1574 -1036.8120 -444.5070 2.5663 -2.2346 -16.4240 7.4951 -0.8204 -3.1521 -1006.0242 -959.1259 -222.3260 -7.7229 2.3984 5.5182</array>
                  </list>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000001951 0.000001217 -0.000003057</array>
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                        id="a2"
                        x3="0.198261"
                        y3="2.166466"
                        z3="0.088372"/>
                  <atom elementType="N"
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                        x3="0.339874"
                        y3="-0.218146"
                        z3="-0.004015"/>
                  <atom elementType="C"
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                        x3="1.807472"
                        y3="-0.425015"
                        z3="-0.013207"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.462919"
                        y3="0.199487"
                        z3="-1.271177"/>
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                        x3="2.465169"
                        y3="0.096986"
                        z3="1.289198"/>
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                        x3="3.986859"
                        y3="-0.071062"
                        z3="-1.277694"/>
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                        x3="3.989037"
                        y3="-0.173636"
                        z3="1.272023"/>
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                        y3="0.44204"
                        z3="0.019205"/>
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                        z3="-0.024498"/>
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                        z3="0.033856"/>
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                        id="a12"
                        x3="-0.608336"
                        y3="-1.282346"
                        z3="-0.048861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.340626"
                        y3="1.02885"
                        z3="0.047011"/>
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                        x3="-3.29272"
                        y3="-1.359097"
                        z3="-0.046582"/>
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                        z3="-0.340717"/>
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                        y3="-1.526299"
                        z3="-0.057386"/>
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                        id="a19"
                        x3="2.275639"
                        y3="1.28991"
                        z3="-1.271492"/>
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                        id="a20"
                        x3="1.992014"
                        y3="-0.220866"
                        z3="-2.180404"/>
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                        id="a21"
                        x3="1.995322"
                        y3="-0.394175"
                        z3="2.162773"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.279119"
                        y3="1.184198"
                        z3="1.376834"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.445556"
                        y3="0.408336"
                        z3="-2.163699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.167446"
                        y3="-1.161942"
                        z3="-1.374791"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.169925"
                        y3="-1.268678"
                        z3="1.281005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.449075"
                        y3="0.233344"
                        z3="2.192857"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.738866"
                        y3="0.205074"
                        z3="0.008638"/>
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                        id="a28"
                        x3="4.568558"
                        y3="1.546889"
                        z3="0.06386"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.473088"
                        y3="-1.771506"
                        z3="-1.06068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.266282"
                        y3="-2.235003"
                        z3="0.62922"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.024666"
                        y3="2.140101"
                        z3="1.078399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.716582"
                        y3="2.555952"
                        z3="-0.608627"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.409057"
                        y3="-0.81578"
                        z3="0.090775"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.417919"
                        y3="-0.233112"
                        z3="1.44871"/>
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                        id="a35"
                        x3="-5.124267"
                        y3="1.656189"
                        z3="-0.08575"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.284545"
                        y3="0.863232"
                        z3="-1.439604"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h10H,1-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,16,17,5,6,14,15,4,10,11,12,13,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/CRV:11.3,12.3,13.3,14.3,16.1,17.1/rA:36O1O1NCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;;s10;s1s3s10;s2s3s11;s10;s11;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
